LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 Created orthogonal box = (0 0 0) to (7.55021 4.35912 206.434) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.067 8.71824 10.6776 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 = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -17.541819 -17.541819 384.95705 -29.911736 -29.911736 1214.6946 -17.541819 0 100 -17.82132 -17.82132 -5.2486619 -9.7278948 -4.2833369 -1.7347539 -17.82132 0 200 -17.822847 -17.822847 -0.080414568 -0.39376685 0.10975296 0.042770185 -17.822847 0 300 -17.823882 -17.823882 -3.2724277 -3.3518155 -0.61998762 -5.8454802 -17.823882 0 400 -17.823936 -17.823936 -0.72465076 -0.67633066 -1.0381353 -0.45948629 -17.823936 0 500 -17.823945 -17.823945 -0.18363073 0.036144758 -0.43899225 -0.14804471 -17.823945 0 600 -17.823947 -17.823947 -0.0060733653 0.26384551 0.077807888 -0.3598735 -17.823947 0 700 -17.823949 -17.823949 0.11818364 0.040153336 0.23524494 0.079152657 -17.823949 0 800 -17.823949 -17.823949 0.016947898 0.01527439 0.020822521 0.014746784 -17.823949 0 900 -17.823949 -17.823949 -0.022107852 -0.022703527 -0.016577473 -0.027042557 -17.823949 0 1000 -17.823949 -17.823949 0.054122333 0.05218256 0.070910135 0.039274305 -17.823949 0 1100 -17.830943 -17.830943 12.703528 -24.470455 55.696574 6.8844656 -17.830943 0 1200 -17.872303 -17.872303 -4.0341332 -3.1095926 -10.117075 1.1242683 -17.872303 0 1300 -17.878011 -17.878011 1.6305853 1.6911071 1.6892906 1.5113583 -17.878011 0 1400 -17.883617 -17.883617 1.7030923 1.9193743 3.6023387 -0.41243614 -17.883617 0 1500 -17.884999 -17.884999 -1.9432197 1.6465687 -5.4613173 -2.0149105 -17.884999 0 1600 -17.887118 -17.887118 -1.5035131 -1.3008508 -1.688369 -1.5213195 -17.887118 0 1700 -17.887694 -17.887694 -0.67030319 -0.41731547 -0.19835013 -1.395244 -17.887694 0 1800 -17.887991 -17.887991 -0.15135093 -0.37599831 -0.35022087 0.27216639 -17.887991 0 1900 -17.888108 -17.888108 0.38834035 1.3281419 -0.22644681 0.063325988 -17.888108 0 2000 -17.888353 -17.888353 0.023212191 0.37883466 -0.30002089 -0.0091772012 -17.888353 0 2100 -17.888424 -17.888424 -0.083953094 -0.11163488 -0.12821633 -0.012008072 -17.888424 0 2200 -17.888458 -17.888458 0.041952622 0.022010505 -0.060323483 0.16417085 -17.888458 0 2300 -17.888467 -17.888467 0.0022477896 -0.031059952 0.026576657 0.011226663 -17.888467 0 2400 -17.888467 -17.888467 0.057843651 0.19028549 -0.024302048 0.0075475094 -17.888467 0 2500 -17.888468 -17.888468 -0.0016615071 0.0034381204 -0.0039138641 -0.0045087776 -17.888468 0 2600 -17.888468 -17.888468 0.0045794328 0.020516016 0.011675356 -0.018453073 -17.888468 0 2700 -17.888468 -17.888468 0.0011529818 0.0012746187 0.00094118394 0.0012431429 -17.888468 0 2800 -17.888468 -17.888468 0.0043317521 0.0018499906 0.0028453343 0.0082999313 -17.888468 0 2900 -17.888468 -17.888468 -0.00069654928 -0.0014284012 0.00045053239 -0.001111779 -17.888468 0 2978 -17.888468 -17.888468 -0.00048009767 0.00025691084 -0.00039906847 -0.0012981354 -17.888468 0 Loop time of 6.28949 on 1 procs for 2978 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 = -17.5418190015 -17.8884677374 -17.8884677374 Force two-norm initial, final = 5.35299 7.59417e-06 Force max component initial, final = 5.15105 5.5048e-06 Final line search alpha, max atom move = 1 5.5048e-06 Iterations, force evaluations = 2978 5945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6162 | 5.6162 | 5.6162 | 0.0 | 89.29 Neigh | 0.33984 | 0.33984 | 0.33984 | 0.0 | 5.40 Comm | 0.10032 | 0.10032 | 0.10032 | 0.0 | 1.60 Output | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2325 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 865 Dangerous builds = 559 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2978 -17.541228 -17.541228 380.97169 79.98873 -135.66779 1198.5941 -17.541228 0 3000 -17.804336 -17.804336 -4.8698682 2.6000695 -5.195003 -12.014671 -17.804336 0 3100 -17.815417 -17.815417 4.3572812 3.4332732 5.6061056 4.0324648 -17.815417 0 3200 -17.821574 -17.821574 1.019076 -9.861496 16.530891 -3.6121669 -17.821574 0 3300 -17.842051 -17.842051 -48.639765 -53.123417 -4.1161758 -88.679702 -17.842051 0 3400 -17.869438 -17.869438 0.51591054 -1.0971126 -5.3104695 7.9553138 -17.869438 0 3500 -17.885873 -17.885873 -1.6509371 4.3785107 -9.8642254 0.53290328 -17.885873 0 3600 -17.88871 -17.88871 -6.1039511 1.5029753 -14.209916 -5.6049128 -17.88871 0 3700 -17.890086 -17.890086 3.5121633 -0.026997116 -1.154534 11.718021 -17.890086 0 3800 -17.891842 -17.891842 1.5270703 -0.35465193 3.5020015 1.4338615 -17.891842 0 3900 -17.89227 -17.89227 -0.29153286 -0.16196461 -0.60572016 -0.10691381 -17.89227 0 4000 -17.892635 -17.892635 0.16880849 0.20443114 0.17177577 0.13021855 -17.892635 0 4100 -17.892638 -17.892638 0.21001803 0.37895489 0.22792331 0.023175875 -17.892638 0 4200 -17.892638 -17.892638 -0.06894833 -0.098570246 0.017654395 -0.12592914 -17.892638 0 4300 -17.892638 -17.892638 -0.023354553 -0.081919522 -0.066733444 0.078589307 -17.892638 0 4400 -17.892639 -17.892639 0.0036560056 0.032510752 -0.032897897 0.011355162 -17.892639 0 4500 -17.892639 -17.892639 0.011829939 0.0028525847 0.010513809 0.022123424 -17.892639 0 4600 -17.892639 -17.892639 -0.012358543 0.0037077619 0.00028163131 -0.041065021 -17.892639 0 4700 -17.892639 -17.892639 0.0030347232 0.0040990121 -0.0062259226 0.01123108 -17.892639 0 4800 -17.892639 -17.892639 0.02337653 0.030616686 0.030603974 0.008908931 -17.892639 0 4900 -17.892639 -17.892639 0.026200933 0.034671249 0.034287005 0.0096445456 -17.892639 0 5000 -17.892639 -17.892639 0.009459049 0.012007459 0.012456267 0.003913421 -17.892639 0 5100 -17.892639 -17.892639 0.0013333816 0.0015190478 0.0013727618 0.0011083352 -17.892639 0 5200 -17.892639 -17.892639 2.1516786e-05 -0.00013022306 -1.6167768e-06 0.00019639019 -17.892639 0 5284 -17.892639 -17.892639 0.00018010165 0.00018223566 0.00029867285 5.9396437e-05 -17.892639 0 Loop time of 4.93113 on 1 procs for 2306 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 = -17.5412278489 -17.8926387137 -17.8926387137 Force two-norm initial, final = 5.31935 1.66023e-06 Force max component initial, final = 5.08351 1.26939e-06 Final line search alpha, max atom move = 1 1.26939e-06 Iterations, force evaluations = 2306 4605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3896 | 4.3896 | 4.3896 | 0.0 | 89.02 Neigh | 0.26582 | 0.26582 | 0.26582 | 0.0 | 5.39 Comm | 0.10026 | 0.10026 | 0.10026 | 0.0 | 2.03 Output | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1749 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 684 Dangerous builds = 451 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5284 -17.892639 -17.892639 0.00018010165 0.00018223566 0.00029867285 5.9396441e-05 -17.892639 0 5289 -17.892639 -17.892639 -7.5173212e-07 -2.0138876e-06 -4.8544577e-08 -1.9276418e-07 -17.892639 0 Loop time of 0.00904703 on 1 procs for 5 steps with 116 atoms 88.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8926387137 -17.8926387137 -17.8926387137 Force two-norm initial, final = 1.63392e-06 2.94486e-07 Force max component initial, final = 1.26658e-06 6.21588e-08 Final line search alpha, max atom move = 0.5 3.10794e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0086019 | 0.0086019 | 0.0086019 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.07 Other | | 0.0003343 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5289 -17.890594 -17.890594 2.7530204 -10.947601 12.812127 6.3945351 -17.890594 0 5300 -17.890631 -17.890631 -2.0162998 0.46754485 -5.2780939 -1.2383505 -17.890631 0 5400 -17.890638 -17.890638 -0.053956604 -0.11161044 -0.01908715 -0.031172223 -17.890638 0 5500 -17.890638 -17.890638 0.057573646 -0.0064673381 0.0057438595 0.17344442 -17.890638 0 5600 -17.890639 -17.890639 -0.0060151923 0.021163941 -0.019293991 -0.019915527 -17.890639 0 5700 -17.890639 -17.890639 -0.0038623954 -0.0039839498 -0.004494929 -0.0031083075 -17.890639 0 5800 -17.890639 -17.890639 0.0037559555 0.0021860216 0.0011950961 0.0078867488 -17.890639 0 5900 -17.890639 -17.890639 -0.00036051193 0.0022318186 0.0014255777 -0.0047389321 -17.890639 0 6000 -17.890639 -17.890639 -2.4192977e-06 -6.1504811e-05 -7.3289021e-05 0.00012753594 -17.890639 0 6100 -17.890639 -17.890639 -7.4321799e-05 -6.5045918e-05 -0.00027432517 0.00011640569 -17.890639 0 6200 -17.890639 -17.890639 0.00016924987 0.00042192346 9.1354625e-05 -5.5284703e-06 -17.890639 0 Loop time of 1.7981 on 1 procs for 911 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 = -17.8905939735 -17.8906385642 -17.8906385642 Force two-norm initial, final = 0.0766265 1.83414e-06 Force max component initial, final = 0.0543323 1.78985e-06 Final line search alpha, max atom move = 1 1.78985e-06 Iterations, force evaluations = 911 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6993 | 1.6993 | 1.6993 | 0.0 | 94.51 Neigh | 0.0048726 | 0.0048726 | 0.0048726 | 0.0 | 0.27 Comm | 0.022848 | 0.022848 | 0.022848 | 0.0 | 1.27 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010664 | 0.0010664 | 0.0010664 | 0.0 | 0.06 Other | | 0.06981 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6200 -17.885579 -17.885579 5.9259179 -10.725851 12.900563 15.603041 -17.885579 0 6300 -17.885773 -17.885773 -0.27565667 -0.27262498 -0.86799134 0.31364631 -17.885773 0 6400 -17.885774 -17.885774 -0.0060759011 -0.0131382 0.025808831 -0.030898334 -17.885774 0 6500 -17.885774 -17.885774 0.042664292 0.040341303 0.031615715 0.056035857 -17.885774 0 6600 -17.885774 -17.885774 -0.0022377843 0.021923984 0.014992268 -0.043629604 -17.885774 0 6700 -17.885774 -17.885774 -0.0040146372 -0.0043650867 -0.0045815409 -0.003097284 -17.885774 0 6800 -17.885774 -17.885774 0.00033008285 -0.0002496451 -0.00029056742 0.0015304611 -17.885774 0 6900 -17.885774 -17.885774 1.6674238e-05 2.542363e-05 2.4011887e-05 5.8719764e-07 -17.885774 0 6924 -17.885774 -17.885774 5.1135449e-06 1.8830493e-05 -1.9764243e-05 1.6274384e-05 -17.885774 0 Loop time of 1.54917 on 1 procs for 724 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 = -17.8855790757 -17.8857740266 -17.8857740266 Force two-norm initial, final = 0.0980453 1.35124e-07 Force max component initial, final = 0.0661728 8.38175e-08 Final line search alpha, max atom move = 1 8.38175e-08 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 94.17 Neigh | 0.0084949 | 0.0084949 | 0.0084949 | 0.0 | 0.55 Comm | 0.018063 | 0.018063 | 0.018063 | 0.0 | 1.17 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.06 Other | | 0.0627 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 6924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6924 -17.879292 -17.879292 7.6171935 -8.9928245 11.859264 19.985141 -17.879292 0 7000 -17.879587 -17.879587 -1.1845412 -2.9904814 -0.21708363 -0.34605868 -17.879587 0 7100 -17.879594 -17.879594 -0.060613355 0.051300692 -0.047280965 -0.18585979 -17.879594 0 7200 -17.879594 -17.879594 -0.016052234 0.034933385 -0.0018996475 -0.081190438 -17.879594 0 7300 -17.879594 -17.879594 -0.0014644624 -0.0014987745 -0.0011913982 -0.0017032146 -17.879594 0 7400 -17.879594 -17.879594 0.0018378793 0.0061427856 0.0035206201 -0.0041497679 -17.879594 0 7500 -17.879594 -17.879594 -0.0042078387 -0.0048219632 -0.0048158022 -0.0029857508 -17.879594 0 7600 -17.879594 -17.879594 0.0022780891 -0.0023349466 0.0025585507 0.0066106633 -17.879594 0 7700 -17.879594 -17.879594 -0.00069030707 -0.00040763304 -0.00039201593 -0.0012712722 -17.879594 0 7800 -17.879594 -17.879594 0.00030628063 0.0011683916 -4.3022255e-05 -0.00020652745 -17.879594 0 7887 -17.879594 -17.879594 -6.7858151e-05 -4.3631761e-05 -0.00012028349 -3.9659207e-05 -17.879594 0 Loop time of 1.89621 on 1 procs for 963 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.879292178 -17.87959426 -17.87959426 Force two-norm initial, final = 0.107003 5.98678e-07 Force max component initial, final = 0.0847712 5.10245e-07 Final line search alpha, max atom move = 1 5.10245e-07 Iterations, force evaluations = 963 1923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7873 | 1.7873 | 1.7873 | 0.0 | 94.26 Neigh | 0.012196 | 0.012196 | 0.012196 | 0.0 | 0.64 Comm | 0.0236 | 0.0236 | 0.0236 | 0.0 | 1.24 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0011704 | 0.0011704 | 0.0011704 | 0.0 | 0.06 Other | | 0.07176 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 7887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7887 -17.873034 -17.873034 7.7445196 -7.1616666 10.101897 20.293328 -17.873034 0 7900 -17.873279 -17.873279 0.037256089 -0.45585986 -0.19258677 0.7602149 -17.873279 0 8000 -17.873337 -17.873337 -0.17201134 -0.46297196 -0.18052406 0.12746201 -17.873337 0 8100 -17.873338 -17.873338 -0.040922691 0.16342724 -0.17461655 -0.11157876 -17.873338 0 8200 -17.873338 -17.873338 -0.032706159 0.00041961909 -0.05379203 -0.044746065 -17.873338 0 8300 -17.873338 -17.873338 0.0050988821 0.0017188298 0.0062273032 0.0073505131 -17.873338 0 8400 -17.873338 -17.873338 -0.0042408328 -0.0083112229 0.0013993382 -0.0058106138 -17.873338 0 8500 -17.873338 -17.873338 2.4210935e-05 2.1609324e-05 3.0049633e-05 2.0973849e-05 -17.873338 0 8510 -17.873338 -17.873338 1.6750869e-06 9.6496358e-06 -9.7546805e-06 5.1303054e-06 -17.873338 0 Loop time of 1.81441 on 1 procs for 623 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8730341079 -17.8733383783 -17.8733383783 Force two-norm initial, final = 0.10225 6.52296e-08 Force max component initial, final = 0.0860966 4.13907e-08 Final line search alpha, max atom move = 1 4.13907e-08 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7062 | 1.7062 | 1.7062 | 0.0 | 94.03 Neigh | 0.011873 | 0.011873 | 0.011873 | 0.0 | 0.65 Comm | 0.030942 | 0.030942 | 0.030942 | 0.0 | 1.71 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00074029 | 0.00074029 | 0.00074029 | 0.0 | 0.04 Other | | 0.06457 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 30 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8510 -17.867575 -17.867575 6.822271 -5.4016716 8.0073967 17.861088 -17.867575 0 8600 -17.867817 -17.867817 0.31889237 0.19349556 0.36879649 0.39438508 -17.867817 0 8700 -17.867824 -17.867824 -0.0034341069 0.13370175 -0.063452811 -0.080551258 -17.867824 0 8800 -17.867824 -17.867824 -0.027122155 -0.024315197 -0.012761035 -0.044290233 -17.867824 0 8900 -17.867824 -17.867824 0.0014934908 -0.0067026066 0.0093967961 0.0017862829 -17.867824 0 9000 -17.867824 -17.867824 0.0029470693 0.0093521617 0.0012284348 -0.0017393886 -17.867824 0 9100 -17.867824 -17.867824 -0.00021298977 -0.00076881089 -0.00034450942 0.000474351 -17.867824 0 9200 -17.867824 -17.867824 3.5018861e-05 0.00011652582 0.00013942936 -0.0001508986 -17.867824 0 9216 -17.867824 -17.867824 1.5888333e-09 -1.1338132e-05 -1.0451567e-05 2.1794465e-05 -17.867824 0 Loop time of 1.72663 on 1 procs for 706 steps with 116 atoms 83.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8675746137 -17.8678239716 -17.8678239716 Force two-norm initial, final = 0.0874077 3.28639e-07 Force max component initial, final = 0.0757943 9.24807e-08 Final line search alpha, max atom move = 0.5 4.62404e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5998 | 1.5998 | 1.5998 | 0.0 | 92.65 Neigh | 0.029901 | 0.029901 | 0.029901 | 0.0 | 1.73 Comm | 0.017567 | 0.017567 | 0.017567 | 0.0 | 1.02 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00071096 | 0.00071096 | 0.00071096 | 0.0 | 0.04 Other | | 0.07854 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9216 -17.863384 -17.863384 5.2530097 -3.7352494 5.7795567 13.714722 -17.863384 0 9300 -17.863521 -17.863521 -0.030870782 0.17284263 -0.066292639 -0.19916233 -17.863521 0 9400 -17.863522 -17.863522 0.012782893 0.034989721 0.008902767 -0.005543808 -17.863522 0 9500 -17.863522 -17.863522 0.037835407 0.022183167 0.030275669 0.061047384 -17.863522 0 9600 -17.863523 -17.863523 -0.022827516 -0.020396005 -0.017197783 -0.030888761 -17.863523 0 9700 -17.863523 -17.863523 -0.00062315735 -0.00030767119 -0.00084419086 -0.00071761001 -17.863523 0 9800 -17.863523 -17.863523 0.00011364993 -0.00013614831 9.5232321e-05 0.00038186576 -17.863523 0 9900 -17.863523 -17.863523 4.9859864e-05 0.00019055436 7.8333491e-05 -0.00011930826 -17.863523 0 9907 -17.863523 -17.863523 4.8203848e-05 8.9526224e-06 9.1606015e-05 4.4052906e-05 -17.863523 0 Loop time of 1.80166 on 1 procs for 691 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 = -17.8633841532 -17.8635225304 -17.8635225304 Force two-norm initial, final = 0.0660839 4.96271e-07 Force max component initial, final = 0.0582124 3.88872e-07 Final line search alpha, max atom move = 1 3.88872e-07 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7146 | 1.7146 | 1.7146 | 0.0 | 95.17 Neigh | 0.0054533 | 0.0054533 | 0.0054533 | 0.0 | 0.30 Comm | 0.016517 | 0.016517 | 0.016517 | 0.0 | 0.92 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.04 Other | | 0.06424 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 9907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9907 -17.86062 -17.86062 2.6490123 -3.4046903 2.7727411 8.5789862 -17.86062 0 10000 -17.860674 -17.860674 -0.016921183 -0.0096392422 -0.020753607 -0.020370701 -17.860674 0 10100 -17.860674 -17.860674 0.00037031566 0.007656288 -0.0260204 0.019475059 -17.860674 0 10200 -17.860674 -17.860674 7.5207812e-05 1.536385e-05 -0.00055098236 0.00076124195 -17.860674 0 10300 -17.860674 -17.860674 0.00038747212 -0.0024576595 0.0018772431 0.0017428327 -17.860674 0 10400 -17.860674 -17.860674 -1.3684249e-05 -1.4474367e-05 -8.1204995e-06 -1.8457881e-05 -17.860674 0 10474 -17.860674 -17.860674 5.3565601e-07 1.7544223e-06 -3.0864714e-06 2.9390171e-06 -17.860674 0 Loop time of 1.9758 on 1 procs for 567 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8606198771 -17.8606742959 -17.8606742959 Force two-norm initial, final = 0.0414971 2.25347e-08 Force max component initial, final = 0.0364194 1.31036e-08 Final line search alpha, max atom move = 1 1.31036e-08 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8612 | 1.8612 | 1.8612 | 0.0 | 94.20 Neigh | 0.0274 | 0.0274 | 0.0274 | 0.0 | 1.39 Comm | 0.013398 | 0.013398 | 0.013398 | 0.0 | 0.68 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.00 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.03 Other | | 0.07305 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 10474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10474 -17.859439 -17.859439 1.3990308 -0.86211386 1.4499042 3.609302 -17.859439 0 10500 -17.859448 -17.859448 0.069186117 0.10581695 0.03855739 0.063184009 -17.859448 0 10600 -17.859448 -17.859448 -0.025044738 0.087432747 -0.12571818 -0.036848781 -17.859448 0 10700 -17.859448 -17.859448 -0.0082762281 0.037481584 -0.082659614 0.020349345 -17.859448 0 10800 -17.859448 -17.859448 0.030154346 0.023770947 0.020277614 0.046414479 -17.859448 0 10900 -17.859448 -17.859448 0.002472899 0.0013937138 0.0022739853 0.0037509981 -17.859448 0 10960 -17.859448 -17.859448 0.00081221361 0.0010886492 0.00084569906 0.00050229254 -17.859448 0 Loop time of 1.73336 on 1 procs for 486 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 = -17.8594388689 -17.8594483994 -17.8594483994 Force two-norm initial, final = 0.0171561 6.81881e-06 Force max component initial, final = 0.0153234 4.62215e-06 Final line search alpha, max atom move = 1 4.62215e-06 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6501 | 1.6501 | 1.6501 | 0.0 | 95.19 Neigh | 0.0023782 | 0.0023782 | 0.0023782 | 0.0 | 0.14 Comm | 0.020022 | 0.020022 | 0.020022 | 0.0 | 1.16 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.03 Other | | 0.06027 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 10960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10960 -17.859811 -17.859811 -0.5835876 0.49398286 -0.59207433 -1.6526713 -17.859811 0 11000 -17.859813 -17.859813 -0.071366831 -0.1728572 0.038584877 -0.079828171 -17.859813 0 11100 -17.859813 -17.859813 0.011791535 0.041087949 -0.01304184 0.0073284972 -17.859813 0 11200 -17.859813 -17.859813 0.0044040797 0.0084193129 0.0038171146 0.00097581175 -17.859813 0 11300 -17.859813 -17.859813 0.0015502734 0.00088128867 0.0031104314 0.00065909999 -17.859813 0 11361 -17.859813 -17.859813 -0.00049454896 -0.00015713572 -0.0011965077 -0.00013000343 -17.859813 0 Loop time of 1.26308 on 1 procs for 401 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 = -17.8598110496 -17.8598132947 -17.8598132947 Force two-norm initial, final = 0.00787165 7.28205e-06 Force max component initial, final = 0.00701678 5.07995e-06 Final line search alpha, max atom move = 1 5.07995e-06 Iterations, force evaluations = 401 801 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1999 | 1.1999 | 1.1999 | 0.0 | 95.00 Neigh | 0.0010412 | 0.0010412 | 0.0010412 | 0.0 | 0.08 Comm | 0.0090523 | 0.0090523 | 0.0090523 | 0.0 | 0.72 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.03 Other | | 0.05256 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11361 -17.861754 -17.861754 -1.7607819 2.9640009 -1.7867084 -6.4596382 -17.861754 0 11400 -17.861786 -17.861786 0.0030520802 0.0036459319 0.014241854 -0.0087315453 -17.861786 0 11500 -17.861787 -17.861787 -0.022657657 -0.069195534 0.026200627 -0.024978064 -17.861787 0 11600 -17.861787 -17.861787 -0.038881407 -0.090524695 0.0073069506 -0.033426478 -17.861787 0 11700 -17.861787 -17.861787 -0.012177889 0.0067936034 -0.058367336 0.015040066 -17.861787 0 11800 -17.861788 -17.861788 -0.00016151506 7.7654131e-05 -0.00076576051 0.00020356121 -17.861788 0 11881 -17.861788 -17.861788 -5.7031403e-06 -1.1030146e-05 1.5769378e-05 -2.1848653e-05 -17.861788 0 Loop time of 1.56505 on 1 procs for 520 steps with 116 atoms 66.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8617542305 -17.8617875468 -17.8617875468 Force two-norm initial, final = 0.031568 3.35339e-07 Force max component initial, final = 0.0274253 9.27649e-08 Final line search alpha, max atom move = 0.5 4.63825e-08 Iterations, force evaluations = 520 1040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4943 | 1.4943 | 1.4943 | 0.0 | 95.48 Neigh | 0.0039284 | 0.0039284 | 0.0039284 | 0.0 | 0.25 Comm | 0.013226 | 0.013226 | 0.013226 | 0.0 | 0.85 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00059676 | 0.00059676 | 0.00059676 | 0.0 | 0.04 Other | | 0.05291 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 11881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11881 -17.865212 -17.865212 -4.2843858 4.0328464 -5.5255592 -11.360445 -17.865212 0 11900 -17.865303 -17.865303 0.6691375 1.9620864 -0.033834139 0.079160283 -17.865303 0 12000 -17.865325 -17.865325 0.027862216 0.083770441 0.13091556 -0.13109935 -17.865325 0 12100 -17.865325 -17.865325 -0.10517475 -0.13348266 -0.19372934 0.011687752 -17.865325 0 12200 -17.865325 -17.865325 0.010858581 0.009299639 0.048288847 -0.025012744 -17.865325 0 12300 -17.865325 -17.865325 0.0019825152 0.0018897481 0.0041728805 -0.00011508312 -17.865325 0 12400 -17.865325 -17.865325 0.0014860942 0.0032562249 0.00095768378 0.0002443738 -17.865325 0 12500 -17.865325 -17.865325 0.0004930286 0.001747155 0.00015784001 -0.0004259092 -17.865325 0 12587 -17.865325 -17.865325 -7.2927345e-08 -5.2798437e-07 1.489081e-07 1.6029424e-07 -17.865325 0 Loop time of 2.92352 on 1 procs for 706 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8652119303 -17.8653254602 -17.8653254602 Force two-norm initial, final = 0.057068 2.09127e-07 Force max component initial, final = 0.0482296 3.27597e-08 Final line search alpha, max atom move = 0.5 1.63799e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7247 | 2.7247 | 2.7247 | 0.0 | 93.20 Neigh | 0.044423 | 0.044423 | 0.044423 | 0.0 | 1.52 Comm | 0.034983 | 0.034983 | 0.034983 | 0.0 | 1.20 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.00 Modify | 0.00085115 | 0.00085115 | 0.00085115 | 0.0 | 0.03 Other | | 0.1185 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12587 -17.870209 -17.870209 -4.3747756 6.262555 -5.9250266 -13.461855 -17.870209 0 12600 -17.87034 -17.87034 1.4991785 4.9382084 2.6779542 -3.1186271 -17.87034 0 12700 -17.870377 -17.870377 0.1321706 0.26460154 0.2792512 -0.14734094 -17.870377 0 12800 -17.870377 -17.870377 0.023563778 0.0042193088 0.070294794 -0.0038227704 -17.870377 0 12900 -17.870377 -17.870377 0.028097413 0.011850957 0.086619851 -0.01417857 -17.870377 0 13000 -17.870378 -17.870378 0.003528973 -0.026325778 0.022087205 0.014825492 -17.870378 0 13100 -17.870378 -17.870378 0.0035032672 0.0054624491 0.001653444 0.0033939086 -17.870378 0 13200 -17.870378 -17.870378 -0.00010852984 -0.00080659863 0.0013023032 -0.00082129411 -17.870378 0 13300 -17.870378 -17.870378 8.9658722e-06 3.2864934e-05 3.6095933e-05 -4.206325e-05 -17.870378 0 13324 -17.870378 -17.870378 -1.678698e-05 7.6461029e-05 -0.00011093775 -1.5884214e-05 -17.870378 0 Loop time of 3.13207 on 1 procs for 737 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 = -17.87020868 -17.870377623 -17.870377623 Force two-norm initial, final = 0.0689472 5.90847e-07 Force max component initial, final = 0.0571406 4.70847e-07 Final line search alpha, max atom move = 1 4.70847e-07 Iterations, force evaluations = 737 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8574 | 2.8574 | 2.8574 | 0.0 | 91.23 Neigh | 0.0088091 | 0.0088091 | 0.0088091 | 0.0 | 0.28 Comm | 0.032213 | 0.032213 | 0.032213 | 0.0 | 1.03 Output | 0.015907 | 0.015907 | 0.015907 | 0.0 | 0.51 Modify | 0.00090909 | 0.00090909 | 0.00090909 | 0.0 | 0.03 Other | | 0.2168 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 13324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13324 -17.876063 -17.876063 -6.8313019 5.9796245 -8.4654565 -18.008074 -17.876063 0 13400 -17.876328 -17.876328 -0.0091883825 0.051755582 -0.17990578 0.10058505 -17.876328 0 13500 -17.876335 -17.876335 -0.030143107 -0.028869392 0.0059511236 -0.067511054 -17.876335 0 13600 -17.876335 -17.876335 -0.010234519 -0.09625834 0.016914265 0.048640519 -17.876335 0 13700 -17.876335 -17.876335 -0.0099365868 -0.014076969 -0.0087605768 -0.0069722151 -17.876335 0 13800 -17.876335 -17.876335 -0.00020203976 -0.00018314173 -0.00013905418 -0.00028392337 -17.876335 0 13833 -17.876335 -17.876335 4.2189184e-05 4.9339558e-05 3.1799714e-06 7.4048022e-05 -17.876335 0 Loop time of 2.0999 on 1 procs for 509 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 = -17.876062513 -17.8763348995 -17.8763348995 Force two-norm initial, final = 0.0894141 4.25431e-07 Force max component initial, final = 0.0764268 3.14273e-07 Final line search alpha, max atom move = 1 3.14273e-07 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.893 | 1.893 | 1.893 | 0.0 | 90.14 Neigh | 0.029107 | 0.029107 | 0.029107 | 0.0 | 1.39 Comm | 0.054215 | 0.054215 | 0.054215 | 0.0 | 2.58 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.03 Other | | 0.123 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 30 Dangerous builds = 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 : 13833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13833 -17.882331 -17.882331 -7.1026832 7.5652373 -10.170485 -18.702801 -17.882331 0 13900 -17.882618 -17.882618 -0.23824568 -0.39043912 -0.22080293 -0.10349499 -17.882618 0 14000 -17.882625 -17.882625 -0.025664133 -0.043166347 0.038071602 -0.071897653 -17.882625 0 14100 -17.882625 -17.882625 -0.045414108 -0.034878294 -0.077522994 -0.023841035 -17.882625 0 14200 -17.882625 -17.882625 0.0068107287 0.009717962 0.006718062 0.003996162 -17.882625 0 14300 -17.882625 -17.882625 -0.00017946116 -0.0071509412 0.010904308 -0.0042917501 -17.882625 0 14400 -17.882625 -17.882625 0.00057066892 -0.00081682419 -0.0022607085 0.0047895395 -17.882625 0 14500 -17.882625 -17.882625 -0.006217311 -0.0018229076 -0.010101576 -0.0067274498 -17.882625 0 14600 -17.882625 -17.882625 0.0025696299 0.004497221 0.0016124398 0.0015992288 -17.882625 0 14700 -17.882625 -17.882625 -6.324545e-05 -0.0013251554 -0.00027361189 0.0014090309 -17.882625 0 14800 -17.882625 -17.882625 -0.003018143 -0.0047666949 -0.001177013 -0.0031107209 -17.882625 0 14900 -17.882625 -17.882625 -1.9886766e-05 -9.6516166e-05 5.3280391e-05 -1.6424525e-05 -17.882625 0 14903 -17.882625 -17.882625 -2.2933046e-05 -7.5914791e-07 -4.4186131e-05 -2.385386e-05 -17.882625 0 Loop time of 2.7978 on 1 procs for 1070 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8823314069 -17.882624736 -17.882624736 Force two-norm initial, final = 0.0971003 2.82189e-07 Force max component initial, final = 0.0793565 1.87464e-07 Final line search alpha, max atom move = 0.5 9.37322e-08 Iterations, force evaluations = 1070 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6509 | 2.6509 | 2.6509 | 0.0 | 94.75 Neigh | 0.014387 | 0.014387 | 0.014387 | 0.0 | 0.51 Comm | 0.038926 | 0.038926 | 0.038926 | 0.0 | 1.39 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0011299 | 0.0011299 | 0.0011299 | 0.0 | 0.04 Other | | 0.09228 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 34 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14903 -17.887825 -17.887825 -6.1280691 9.3090635 -11.517664 -16.175607 -17.887825 0 15000 -17.888049 -17.888049 -0.22464015 -0.24639958 -0.15176201 -0.27575887 -17.888049 0 15100 -17.88805 -17.88805 0.0083602777 -0.011580602 0.0036744737 0.032986962 -17.88805 0 15200 -17.88805 -17.88805 -0.0021830719 -0.020715707 0.0040127994 0.010153692 -17.88805 0 15300 -17.88805 -17.88805 0.020869383 0.01903535 0.021526479 0.022046319 -17.88805 0 15384 -17.88805 -17.88805 0.00017204626 6.6362134e-05 8.4981943e-05 0.00036479471 -17.88805 0 Loop time of 1.13789 on 1 procs for 481 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 = -17.887824855 -17.888050442 -17.888050442 Force two-norm initial, final = 0.0940015 2.11952e-06 Force max component initial, final = 0.0686186 1.54758e-06 Final line search alpha, max atom move = 1 1.54758e-06 Iterations, force evaluations = 481 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0659 | 1.0659 | 1.0659 | 0.0 | 93.67 Neigh | 0.0087526 | 0.0087526 | 0.0087526 | 0.0 | 0.77 Comm | 0.011645 | 0.011645 | 0.011645 | 0.0 | 1.02 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.05 Other | | 0.05097 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15384 -17.891053 -17.891053 -3.8869819 10.001117 -12.243051 -9.4190108 -17.891053 0 15400 -17.891125 -17.891125 -0.52972673 -0.40092829 -0.80334632 -0.38490559 -17.891125 0 15500 -17.891137 -17.891137 -0.076348542 -0.11931539 0.010622117 -0.12035236 -17.891137 0 15600 -17.891137 -17.891137 -0.0019206969 -0.00022928177 -0.0045911803 -0.00094162866 -17.891137 0 15635 -17.891137 -17.891137 -0.00050961877 -0.00046151195 -0.00027996008 -0.00078738427 -17.891137 0 Loop time of 0.758166 on 1 procs for 251 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8910530377 -17.8911373256 -17.8911373256 Force two-norm initial, final = 0.0784463 5.40243e-06 Force max component initial, final = 0.0519268 3.33963e-06 Final line search alpha, max atom move = 1 3.33963e-06 Iterations, force evaluations = 251 501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70265 | 0.70265 | 0.70265 | 0.0 | 92.68 Neigh | 0.0037422 | 0.0037422 | 0.0037422 | 0.0 | 0.49 Comm | 0.0057936 | 0.0057936 | 0.0057936 | 0.0 | 0.76 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.03 Other | | 0.04566 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15635 -17.890248 -17.890248 1.0269062 12.368066 -12.02544 2.738092 -17.890248 0 15700 -17.890268 -17.890268 0.08309282 0.15716023 -0.033821402 0.12593964 -17.890268 0 15800 -17.890268 -17.890268 0.017019211 -0.00015607965 -0.0051909612 0.056404675 -17.890268 0 15900 -17.890268 -17.890268 0.0021664683 -0.0055811388 0.0052667709 0.0068137729 -17.890268 0 16000 -17.890268 -17.890268 0.00090917899 0.00013562282 0.0018021738 0.00078974041 -17.890268 0 16100 -17.890268 -17.890268 -5.504288e-05 0.00029519176 -0.00035216488 -0.00010815552 -17.890268 0 16200 -17.890268 -17.890268 -0.00018160942 -0.00021249263 -0.00016675172 -0.0001655839 -17.890268 0 16256 -17.890268 -17.890268 9.8218624e-05 0.00048950532 -0.00023582576 4.0976307e-05 -17.890268 0 Loop time of 1.94217 on 1 procs for 621 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 = -17.8902481597 -17.8902678713 -17.8902678713 Force two-norm initial, final = 0.0741084 2.33288e-06 Force max component initial, final = 0.0524511 2.07543e-06 Final line search alpha, max atom move = 1 2.07543e-06 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8462 | 1.8462 | 1.8462 | 0.0 | 95.06 Neigh | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 0.09 Comm | 0.014768 | 0.014768 | 0.014768 | 0.0 | 0.76 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00071454 | 0.00071454 | 0.00071454 | 0.0 | 0.04 Other | | 0.07869 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16256 -17.884114 -17.884114 7.8393796 13.414931 -9.2153471 19.318555 -17.884114 0 16300 -17.88439 -17.88439 -0.10304551 -0.21386133 -0.10057565 0.0053004605 -17.88439 0 16400 -17.884404 -17.884404 0.016937973 0.0099894643 0.040057512 0.00076694358 -17.884404 0 16500 -17.884405 -17.884405 0.034542905 0.12454339 0.023759095 -0.044673772 -17.884405 0 16600 -17.884405 -17.884405 0.040616105 0.04512556 0.01857141 0.058151344 -17.884405 0 16700 -17.884405 -17.884405 -0.0044810932 -0.0085498627 -0.001566747 -0.0033266699 -17.884405 0 16800 -17.884405 -17.884405 -0.00085462779 -0.003943092 0.0014752854 -9.607678e-05 -17.884405 0 16900 -17.884405 -17.884405 0.00024729324 -0.00097974155 0.0011128853 0.00060873597 -17.884405 0 17000 -17.884405 -17.884405 0.00012777741 0.00013274069 2.88876e-05 0.00022170393 -17.884405 0 17096 -17.884405 -17.884405 -6.4173807e-06 1.1710535e-05 1.5593649e-05 -4.6556325e-05 -17.884405 0 Loop time of 2.1364 on 1 procs for 840 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 = -17.8841140064 -17.8844046698 -17.8844046698 Force two-norm initial, final = 0.108351 2.24349e-07 Force max component initial, final = 0.0819293 1.97435e-07 Final line search alpha, max atom move = 1 1.97435e-07 Iterations, force evaluations = 840 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0276 | 2.0276 | 2.0276 | 0.0 | 94.91 Neigh | 0.010562 | 0.010562 | 0.010562 | 0.0 | 0.49 Comm | 0.019914 | 0.019914 | 0.019914 | 0.0 | 0.93 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.04 Other | | 0.07725 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17096 -17.87291 -17.87291 13.285857 11.98955 -8.5362431 36.404264 -17.87291 0 17100 -17.873012 -17.873012 -15.428017 -25.282081 -26.4827 5.4807318 -17.873012 0 17200 -17.873846 -17.873846 -0.25909214 0.17890422 -0.14399868 -0.81218197 -17.873846 0 17300 -17.873849 -17.873849 0.17706895 0.031559968 0.24145429 0.25819259 -17.873849 0 17400 -17.87385 -17.87385 -0.052741778 0.12091378 -0.11237621 -0.1667629 -17.87385 0 17500 -17.873852 -17.873852 0.0077635533 -0.011161812 0.043603108 -0.0091506369 -17.873852 0 17600 -17.873852 -17.873852 0.02445194 0.027360385 0.018591053 0.027404381 -17.873852 0 17700 -17.873852 -17.873852 0.053453284 0.033827338 0.07095099 0.055581525 -17.873852 0 17800 -17.873852 -17.873852 0.0038880794 -0.040119145 -0.010921005 0.062704388 -17.873852 0 17900 -17.873852 -17.873852 0.00080912035 -0.00061024833 0.002912599 0.00012501037 -17.873852 0 18000 -17.873852 -17.873852 0.00050105197 -0.00074840321 0.0019736231 0.00027793602 -17.873852 0 18100 -17.873852 -17.873852 0.0019421178 0.0021673794 0.0017911147 0.0018678593 -17.873852 0 18102 -17.873852 -17.873852 -6.1779796e-05 -1.3269329e-05 -0.00026430625 9.2236191e-05 -17.873852 0 Loop time of 3.10339 on 1 procs for 1006 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 = -17.8729101911 -17.873852149 -17.873852149 Force two-norm initial, final = 0.169313 1.68955e-06 Force max component initial, final = 0.154422 1.12177e-06 Final line search alpha, max atom move = 1 1.12177e-06 Iterations, force evaluations = 1006 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9589 | 2.9589 | 2.9589 | 0.0 | 95.34 Neigh | 0.021273 | 0.021273 | 0.021273 | 0.0 | 0.69 Comm | 0.037246 | 0.037246 | 0.037246 | 0.0 | 1.20 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010867 | 0.0010867 | 0.0010867 | 0.0 | 0.04 Other | | 0.0847 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 51 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18102 -17.858289 -17.858289 18.834683 11.020714 -6.0640891 51.547425 -17.858289 0 18200 -17.860011 -17.860011 -1.1204226 -0.49484248 -3.5017273 0.63530205 -17.860011 0 18300 -17.860022 -17.860022 -0.19777867 -0.28013779 -0.094551218 -0.21864699 -17.860022 0 18400 -17.860023 -17.860023 -0.021793344 0.10897587 -0.056777534 -0.11757837 -17.860023 0 18500 -17.860023 -17.860023 0.0025758206 0.0034968948 0.0086603813 -0.0044298144 -17.860023 0 18600 -17.860023 -17.860023 -0.003353883 -0.015006313 -0.008318878 0.013263542 -17.860023 0 18700 -17.860023 -17.860023 0.018693959 0.02117719 0.015277968 0.019626719 -17.860023 0 18800 -17.860023 -17.860023 -0.0016086285 0.0041600563 0.00075491486 -0.0097408566 -17.860023 0 18900 -17.860023 -17.860023 7.6912082e-05 8.1465006e-05 9.618589e-05 5.3085351e-05 -17.860023 0 19000 -17.860023 -17.860023 1.0777431e-06 5.7533423e-07 7.5573629e-07 1.9021588e-06 -17.860023 0 19100 -17.860023 -17.860023 -1.1751875e-10 -2.56559e-09 -1.9305871e-09 4.1436208e-09 -17.860023 0 19107 -17.860023 -17.860023 -5.3910072e-09 -5.8696384e-09 -3.1771262e-09 -7.1262568e-09 -17.860023 0 Loop time of 3.55243 on 1 procs for 1005 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 = -17.8582892723 -17.860023213 -17.860023213 Force two-norm initial, final = 0.229022 4.16679e-11 Force max component initial, final = 0.218737 3.02362e-11 Final line search alpha, max atom move = 1 3.02362e-11 Iterations, force evaluations = 1005 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2886 | 3.2886 | 3.2886 | 0.0 | 92.57 Neigh | 0.022593 | 0.022593 | 0.022593 | 0.0 | 0.64 Comm | 0.065194 | 0.065194 | 0.065194 | 0.0 | 1.84 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0011902 | 0.0011902 | 0.0011902 | 0.0 | 0.03 Other | | 0.1746 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 19107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19107 -17.842486 -17.842486 20.568243 6.8265791 -3.8962959 58.774447 -17.842486 0 19200 -17.844662 -17.844662 -0.52198772 -0.58222472 -2.8968499 1.9131115 -17.844662 0 19300 -17.844673 -17.844673 0.023872012 0.023882439 0.16077719 -0.1130436 -17.844673 0 19400 -17.844673 -17.844673 0.0077174114 -0.027746085 0.019810577 0.031087743 -17.844673 0 19500 -17.844673 -17.844673 0.0029723965 -0.00062313992 0.0069464574 0.0025938721 -17.844673 0 19552 -17.844673 -17.844673 0.0003288755 0.00075148869 0.00027099055 -3.5852733e-05 -17.844673 0 Loop time of 1.79122 on 1 procs for 445 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 = -17.8424863021 -17.8446730905 -17.8446730905 Force two-norm initial, final = 0.256241 3.82109e-06 Force max component initial, final = 0.249535 3.19275e-06 Final line search alpha, max atom move = 1 3.19275e-06 Iterations, force evaluations = 445 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6608 | 1.6608 | 1.6608 | 0.0 | 92.72 Neigh | 0.07103 | 0.07103 | 0.07103 | 0.0 | 3.97 Comm | 0.016768 | 0.016768 | 0.016768 | 0.0 | 0.94 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.03 Other | | 0.04211 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 62 Dangerous builds = 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 : 19552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19552 -17.827033 -17.827033 22.480564 4.7937641 -0.73009728 63.378027 -17.827033 0 19600 -17.829316 -17.829316 -0.33086658 -0.43269508 -2.4004618 1.8405572 -17.829316 0 19700 -17.829419 -17.829419 0.11893238 0.12686227 0.012970226 0.21696465 -17.829419 0 19800 -17.829419 -17.829419 0.019450823 -0.0019943297 0.016327105 0.044019694 -17.829419 0 19900 -17.82942 -17.82942 -0.029205912 -0.018101955 -0.037394271 -0.03212151 -17.82942 0 20000 -17.82942 -17.82942 0.068789637 0.052278564 0.081273107 0.07281724 -17.82942 0 20100 -17.82942 -17.82942 -0.0024912172 -0.00077408164 -0.0010987173 -0.0056008526 -17.82942 0 20200 -17.82942 -17.82942 -3.484754e-05 -4.5982926e-05 -6.093771e-05 2.3780144e-06 -17.82942 0 20272 -17.82942 -17.82942 -1.1432142e-07 -4.5203564e-07 6.8554098e-07 -5.7646962e-07 -17.82942 0 Loop time of 2.28349 on 1 procs for 720 steps with 116 atoms 66.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8270330773 -17.8294197854 -17.8294197854 Force two-norm initial, final = 0.274506 7.11361e-08 Force max component initial, final = 0.26924 2.16761e-08 Final line search alpha, max atom move = 0.5 1.08381e-08 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1379 | 2.1379 | 2.1379 | 0.0 | 93.62 Neigh | 0.036173 | 0.036173 | 0.036173 | 0.0 | 1.58 Comm | 0.019305 | 0.019305 | 0.019305 | 0.0 | 0.85 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.04 Other | | 0.08917 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 20272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20272 -17.812979 -17.812979 17.604356 -1.6310798 -2.4321127 56.876262 -17.812979 0 20300 -17.814857 -17.814857 0.8551082 -2.6737444 0.66386267 4.5752063 -17.814857 0 20400 -17.815045 -17.815045 -0.59947211 -0.26015617 -1.2125843 -0.32567583 -17.815045 0 20500 -17.815052 -17.815052 -0.40655661 -0.11308333 -0.34758077 -0.75900574 -17.815052 0 20600 -17.815053 -17.815053 -0.023700477 -0.035817833 0.076341901 -0.1116255 -17.815053 0 20700 -17.815055 -17.815055 0.021513563 -0.042229622 0.22280915 -0.11603884 -17.815055 0 20800 -17.815055 -17.815055 0.022136165 -0.0021117652 0.042701173 0.025819088 -17.815055 0 20900 -17.815055 -17.815055 -0.0046561531 -0.0068929506 -0.022107814 0.015032305 -17.815055 0 21000 -17.815055 -17.815055 -0.0020564152 -0.0015079208 -0.00098350133 -0.0036778236 -17.815055 0 21100 -17.815055 -17.815055 -0.00083083192 -0.0011702419 -0.0012258362 -9.6417666e-05 -17.815055 0 21200 -17.815055 -17.815055 -0.00016644479 6.8399758e-06 -0.00023345612 -0.00027271824 -17.815055 0 21234 -17.815055 -17.815055 -4.7685091e-05 7.762041e-05 -0.00017844348 -4.2232199e-05 -17.815055 0 Loop time of 3.30699 on 1 procs for 962 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8129790908 -17.8150548 -17.8150548 Force two-norm initial, final = 0.246404 8.63947e-07 Force max component initial, final = 0.241782 7.59008e-07 Final line search alpha, max atom move = 1 7.59008e-07 Iterations, force evaluations = 962 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0612 | 3.0612 | 3.0612 | 0.0 | 92.57 Neigh | 0.024035 | 0.024035 | 0.024035 | 0.0 | 0.73 Comm | 0.041092 | 0.041092 | 0.041092 | 0.0 | 1.24 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.03 Other | | 0.1794 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 21234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21234 -17.800557 -17.800557 16.441547 -1.8545781 -1.4628836 52.642101 -17.800557 0 21300 -17.802224 -17.802224 -0.41797799 -0.76130506 -1.8688447 1.3762158 -17.802224 0 21400 -17.802278 -17.802278 0.036370712 0.11233612 -0.0082082848 0.0049842983 -17.802278 0 21500 -17.802279 -17.802279 0.055314698 0.053004757 0.080900228 0.032039108 -17.802279 0 21600 -17.80228 -17.80228 -0.047099563 -0.0069202568 -0.073718324 -0.060660108 -17.80228 0 21700 -17.80228 -17.80228 -0.038903679 -0.077845341 -0.041408522 0.0025428251 -17.80228 0 21800 -17.80228 -17.80228 -0.036473696 -0.023057717 -0.041458913 -0.044904458 -17.80228 0 21900 -17.80228 -17.80228 -0.014179394 -0.033871791 -0.0062102397 -0.0024561507 -17.80228 0 22000 -17.80228 -17.80228 -0.015805423 0.0099099966 0.0070971122 -0.064423378 -17.80228 0 22070 -17.80228 -17.80228 -0.00028742704 -0.0010408519 -0.00090795287 0.0010865237 -17.80228 0 Loop time of 3.04659 on 1 procs for 836 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 = -17.8005571406 -17.8022800692 -17.8022800692 Force two-norm initial, final = 0.228024 7.98033e-06 Force max component initial, final = 0.223924 4.62148e-06 Final line search alpha, max atom move = 1 4.62148e-06 Iterations, force evaluations = 836 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.889 | 2.889 | 2.889 | 0.0 | 94.83 Neigh | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.71 Comm | 0.022084 | 0.022084 | 0.022084 | 0.0 | 0.72 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.0010176 | 0.0010176 | 0.0010176 | 0.0 | 0.03 Other | | 0.1127 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 22070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22070 -17.789675 -17.789675 15.859082 -1.3103516 -0.36407307 49.251672 -17.789675 0 22100 -17.790971 -17.790971 -0.48794733 -0.30827909 -0.057572129 -1.0979908 -17.790971 0 22200 -17.791118 -17.791118 0.12858455 0.16108937 -0.20126828 0.42593257 -17.791118 0 22300 -17.791121 -17.791121 0.003116289 -0.029061016 -0.032200675 0.070610558 -17.791121 0 22400 -17.791121 -17.791121 -0.033700161 0.03603995 -0.080404239 -0.056736194 -17.791121 0 22500 -17.791121 -17.791121 -0.0016285183 -0.027919913 -0.033180638 0.056214996 -17.791121 0 22600 -17.791121 -17.791121 0.0014667472 0.0027656943 0.001952142 -0.00031759462 -17.791121 0 22700 -17.791121 -17.791121 -0.00099278187 -0.000647293 -0.0002155808 -0.0021154718 -17.791121 0 22777 -17.791121 -17.791121 1.6412595e-07 5.103857e-07 -3.5732984e-08 1.7725124e-08 -17.791121 0 Loop time of 2.45256 on 1 procs for 707 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7896749356 -17.7911212356 -17.7911212356 Force two-norm initial, final = 0.213018 4.65255e-08 Force max component initial, final = 0.209617 1.37407e-08 Final line search alpha, max atom move = 0.5 6.87037e-09 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2579 | 2.2579 | 2.2579 | 0.0 | 92.06 Neigh | 0.048704 | 0.048704 | 0.048704 | 0.0 | 1.99 Comm | 0.018832 | 0.018832 | 0.018832 | 0.0 | 0.77 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.03 Other | | 0.1262 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 22777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22777 -17.780467 -17.780467 13.603667 -1.8797921 -0.14478794 42.835582 -17.780467 0 22800 -17.78143 -17.78143 -0.86942392 -3.2764347 0.073898181 0.5942648 -17.78143 0 22900 -17.781561 -17.781561 -0.053839524 -0.58048597 -0.34646095 0.76542834 -17.781561 0 23000 -17.781567 -17.781567 -0.14468403 -0.16274873 -0.16959109 -0.10171228 -17.781567 0 23100 -17.781567 -17.781567 -0.0086370416 0.033163956 -0.010463109 -0.048611971 -17.781567 0 23200 -17.781567 -17.781567 0.00015581622 0.00010317733 0.00022721278 0.00013705856 -17.781567 0 23300 -17.781567 -17.781567 -0.00086059095 -0.0007846694 -0.001021093 -0.00077601048 -17.781567 0 23302 -17.781567 -17.781567 0.00023639436 0.00022064809 0.00035560874 0.00013292626 -17.781567 0 Loop time of 1.11574 on 1 procs for 525 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 = -17.7804670889 -17.781566899 -17.781566899 Force two-norm initial, final = 0.185394 1.88747e-06 Force max component initial, final = 0.18241 1.51498e-06 Final line search alpha, max atom move = 1 1.51498e-06 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0401 | 1.0401 | 1.0401 | 0.0 | 93.22 Neigh | 0.023444 | 0.023444 | 0.023444 | 0.0 | 2.10 Comm | 0.01366 | 0.01366 | 0.01366 | 0.0 | 1.22 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.05 Other | | 0.03787 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 23302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23302 -17.772776 -17.772776 11.383967 -2.0837377 -0.030127621 36.265767 -17.772776 0 23400 -17.773564 -17.773564 -0.057311164 0.015507658 0.077723409 -0.26516456 -17.773564 0 23500 -17.773572 -17.773572 -0.0028400969 -0.014567762 -0.010318784 0.016366255 -17.773572 0 23600 -17.773572 -17.773572 0.0084938731 0.013829054 -0.022230616 0.033883181 -17.773572 0 23700 -17.773572 -17.773572 0.0012410075 0.0014723228 0.0017127196 0.00053798024 -17.773572 0 23800 -17.773572 -17.773572 -4.1635035e-05 -0.001529358 0.0008543378 0.00055011507 -17.773572 0 23857 -17.773572 -17.773572 -4.3802182e-05 -0.00014448422 -1.7821978e-05 3.0899653e-05 -17.773572 0 Loop time of 1.35576 on 1 procs for 555 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 = -17.77277624 -17.7735718218 -17.7735718218 Force two-norm initial, final = 0.157083 6.43886e-07 Force max component initial, final = 0.154509 6.15862e-07 Final line search alpha, max atom move = 1 6.15862e-07 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2246 | 1.2246 | 1.2246 | 0.0 | 90.32 Neigh | 0.032954 | 0.032954 | 0.032954 | 0.0 | 2.43 Comm | 0.030035 | 0.030035 | 0.030035 | 0.0 | 2.22 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.04 Other | | 0.06753 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 23857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23857 -17.766512 -17.766512 9.2618984 -2.0255179 0.02185625 29.789357 -17.766512 0 23900 -17.767014 -17.767014 -0.18921668 -1.3421226 0.33257881 0.44189371 -17.767014 0 24000 -17.767055 -17.767055 0.1167592 0.039855646 0.17445315 0.13596881 -17.767055 0 24100 -17.767056 -17.767056 -0.031216391 -0.070892935 -0.030022813 0.0072665749 -17.767056 0 24200 -17.767056 -17.767056 -0.0034028037 -0.0083779268 -0.0036721077 0.0018416233 -17.767056 0 24300 -17.767056 -17.767056 5.0400068e-05 -0.0025418034 0.00061003744 0.0020829661 -17.767056 0 24342 -17.767056 -17.767056 2.536252e-05 -0.0016793536 0.00022714377 0.0015282974 -17.767056 0 Loop time of 1.89833 on 1 procs for 485 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 = -17.7665124257 -17.7670556541 -17.7670556541 Force two-norm initial, final = 0.129129 9.77747e-06 Force max component initial, final = 0.126971 7.1607e-06 Final line search alpha, max atom move = 1 7.1607e-06 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8035 | 1.8035 | 1.8035 | 0.0 | 95.00 Neigh | 0.031083 | 0.031083 | 0.031083 | 0.0 | 1.64 Comm | 0.012161 | 0.012161 | 0.012161 | 0.0 | 0.64 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.03 Other | | 0.05101 | | | 2.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15537 ave 15537 max 15537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15537 Ave neighs/atom = 133.94 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 : 24342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24342 -17.761588 -17.761588 7.2581875 -1.7871221 0.038353132 23.523331 -17.761588 0 24400 -17.761919 -17.761919 0.022781769 0.028232004 -0.021708914 0.061822218 -17.761919 0 24500 -17.76193 -17.76193 -0.13888543 -0.14077235 -0.085812915 -0.19007103 -17.76193 0 24600 -17.76193 -17.76193 -0.047976589 -0.11423563 -0.11433199 0.084637852 -17.76193 0 24700 -17.761931 -17.761931 -0.21033535 0.072606586 -0.79870963 0.095096992 -17.761931 0 24800 -17.761931 -17.761931 0.0016985944 0.0054596789 0.01091322 -0.011277115 -17.761931 0 24900 -17.761931 -17.761931 0.0038605629 0.0046644378 -0.0032770698 0.010194321 -17.761931 0 25000 -17.761931 -17.761931 0.0070592153 0.010799987 0.0035958863 0.0067817724 -17.761931 0 25066 -17.761931 -17.761931 0.00031106436 0.00031161327 1.7845773e-06 0.00061979522 -17.761931 0 Loop time of 2.83493 on 1 procs for 724 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7615877583 -17.7619311335 -17.7619311335 Force two-norm initial, final = 0.102035 3.51845e-06 Force max component initial, final = 0.100299 2.64271e-06 Final line search alpha, max atom move = 1 2.64271e-06 Iterations, force evaluations = 724 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7228 | 2.7228 | 2.7228 | 0.0 | 96.04 Neigh | 0.026513 | 0.026513 | 0.026513 | 0.0 | 0.94 Comm | 0.017567 | 0.017567 | 0.017567 | 0.0 | 0.62 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.0008347 | 0.0008347 | 0.0008347 | 0.0 | 0.03 Other | | 0.0671 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 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 : 25066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25066 -17.757926 -17.757926 5.3704645 -1.425605 0.033827566 17.503171 -17.757926 0 25100 -17.758104 -17.758104 -0.68627704 -0.78628824 0.15552042 -1.4280633 -17.758104 0 25200 -17.758119 -17.758119 -0.058271533 -0.010187146 -0.13547109 -0.029156366 -17.758119 0 25300 -17.758119 -17.758119 0.048117058 0.03691452 0.087704189 0.019732467 -17.758119 0 25400 -17.758119 -17.758119 -0.013613968 -0.038084042 -0.0030352167 0.00027735459 -17.758119 0 25500 -17.758119 -17.758119 -0.00047736076 -0.0035553445 0.00085888445 0.0012643778 -17.758119 0 25600 -17.758119 -17.758119 -0.00060512896 5.8763579e-05 6.650144e-05 -0.0019406519 -17.758119 0 25700 -17.758119 -17.758119 -4.5235396e-05 0.00039230245 -0.00016376641 -0.00036424223 -17.758119 0 25798 -17.758119 -17.758119 -1.0383573e-07 -1.2712002e-06 -1.7716424e-06 2.7313354e-06 -17.758119 0 Loop time of 2.53405 on 1 procs for 732 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7579259157 -17.7581189537 -17.7581189537 Force two-norm initial, final = 0.075961 2.08643e-08 Force max component initial, final = 0.074652 1.16494e-08 Final line search alpha, max atom move = 0.5 5.82468e-09 Iterations, force evaluations = 732 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3927 | 2.3927 | 2.3927 | 0.0 | 94.42 Neigh | 0.0097771 | 0.0097771 | 0.0097771 | 0.0 | 0.39 Comm | 0.018051 | 0.018051 | 0.018051 | 0.0 | 0.71 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00075603 | 0.00075603 | 0.00075603 | 0.0 | 0.03 Other | | 0.1126 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 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 : 25798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25798 -17.755467 -17.755467 3.5846837 -0.993206 0.018212445 11.729045 -17.755467 0 25800 -17.755472 -17.755472 -0.18608653 0.31005607 0.32707997 -1.1953956 -17.755472 0 25900 -17.755553 -17.755553 -0.17450534 -0.016655563 -0.10675966 -0.40010081 -17.755553 0 26000 -17.755554 -17.755554 0.059674118 0.18691355 0.017724114 -0.02561531 -17.755554 0 26100 -17.755554 -17.755554 -0.0097929577 -0.068610069 -0.060874108 0.1001053 -17.755554 0 26200 -17.755555 -17.755555 0.020178646 0.1127887 -0.11438163 0.062128865 -17.755555 0 26300 -17.755555 -17.755555 0.0030919866 -0.0028381838 -0.01325071 0.025364854 -17.755555 0 26400 -17.755555 -17.755555 0.014543489 0.014333451 0.020939227 0.0083577891 -17.755555 0 26500 -17.755555 -17.755555 0.0013069037 0.00017097729 0.00061243091 0.0031373029 -17.755555 0 26600 -17.755555 -17.755555 0.00024492268 0.00017201587 0.00036115475 0.00020159743 -17.755555 0 26700 -17.755555 -17.755555 -5.0034025e-07 7.1001908e-07 -2.8033265e-06 5.9228667e-07 -17.755555 0 26733 -17.755555 -17.755555 -1.4133102e-10 5.8221304e-08 -1.3039522e-07 7.1749921e-08 -17.755555 0 Loop time of 3.13115 on 1 procs for 935 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 = -17.7554671065 -17.7555552168 -17.7555552168 Force two-norm initial, final = 0.0509193 1.63167e-09 Force max component initial, final = 0.0500361 5.56341e-10 Final line search alpha, max atom move = 1 5.56341e-10 Iterations, force evaluations = 935 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9797 | 2.9797 | 2.9797 | 0.0 | 95.16 Neigh | 0.0074327 | 0.0074327 | 0.0074327 | 0.0 | 0.24 Comm | 0.039205 | 0.039205 | 0.039205 | 0.0 | 1.25 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0010855 | 0.0010855 | 0.0010855 | 0.0 | 0.03 Other | | 0.1035 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15553 ave 15553 max 15553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15553 Ave neighs/atom = 134.078 Neighbor list builds = 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 : 26733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26733 -17.75417 -17.75417 1.8838608 -0.5227365 -0.003244425 6.1775635 -17.75417 0 26800 -17.754195 -17.754195 0.094026133 0.48958105 0.33143232 -0.53893497 -17.754195 0 26900 -17.754195 -17.754195 -0.0028073421 0.00052345771 -0.0015567632 -0.0073887207 -17.754195 0 27000 -17.754195 -17.754195 -0.0049881081 -0.0064345749 -0.0058511244 -0.0026786251 -17.754195 0 27100 -17.754195 -17.754195 0.00036727681 -0.0015414957 0.00074690388 0.0018964222 -17.754195 0 27150 -17.754195 -17.754195 -2.238835e-05 -0.00046823565 -0.000373202 0.0007742726 -17.754195 0 Loop time of 1.75599 on 1 procs for 417 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 = -17.7541700799 -17.7541949429 -17.7541949429 Force two-norm initial, final = 0.02682 4.90256e-06 Force max component initial, final = 0.0263574 3.30355e-06 Final line search alpha, max atom move = 1 3.30355e-06 Iterations, force evaluations = 417 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6326 | 1.6326 | 1.6326 | 0.0 | 92.97 Neigh | 0.0029001 | 0.0029001 | 0.0029001 | 0.0 | 0.17 Comm | 0.010442 | 0.010442 | 0.010442 | 0.0 | 0.59 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.03 Other | | 0.1095 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27150 -17.754013 -17.754013 0.24819538 -0.042993153 -0.027610135 0.81518944 -17.754013 0 27200 -17.754014 -17.754014 0.0080894942 0.0097535363 0.0028204015 0.011694545 -17.754014 0 27295 -17.754014 -17.754014 0.00054932558 0.00062953479 0.00047232308 0.00054611886 -17.754014 0 Loop time of 0.571691 on 1 procs for 145 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 = -17.7540131471 -17.7540135871 -17.7540135871 Force two-norm initial, final = 0.00353376 4.62959e-06 Force max component initial, final = 0.0034784 2.68624e-06 Final line search alpha, max atom move = 1 2.68624e-06 Iterations, force evaluations = 145 289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55705 | 0.55705 | 0.55705 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0033913 | 0.0033913 | 0.0033913 | 0.0 | 0.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.03 Other | | 0.01106 | | | 1.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27295 -17.754995 -17.754995 -1.3411219 0.4245657 -0.05104399 -4.3968873 -17.754995 0 27300 -17.755003 -17.755003 0.37911133 -0.53906442 2.6789177 -1.0025193 -17.755003 0 27400 -17.755007 -17.755007 -0.0023292432 0.058703412 0.11301642 -0.17870756 -17.755007 0 27500 -17.755008 -17.755008 0.029993312 0.046998648 -0.025598837 0.068580124 -17.755008 0 27600 -17.755008 -17.755008 -0.011747762 -0.015818518 -0.0046830064 -0.01474176 -17.755008 0 27700 -17.755008 -17.755008 0.0067616922 0.0047774601 0.015900209 -0.00039259279 -17.755008 0 27800 -17.755008 -17.755008 0.0035585567 -0.0031248149 0.0074155706 0.0063849142 -17.755008 0 27900 -17.755008 -17.755008 0.00025149551 0.00019300579 0.00018136909 0.00038011165 -17.755008 0 28000 -17.755008 -17.755008 -5.9764517e-06 -7.1016682e-06 -3.2775392e-06 -7.5501478e-06 -17.755008 0 28001 -17.755008 -17.755008 -5.9764517e-06 -7.1016682e-06 -3.2775392e-06 -7.5501478e-06 -17.755008 0 Loop time of 1.89521 on 1 procs for 706 steps with 116 atoms 73.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7549945283 -17.7550075927 -17.7550075927 Force two-norm initial, final = 0.019111 1.04333e-06 Force max component initial, final = 0.0187616 2.08818e-07 Final line search alpha, max atom move = 0.5 1.04409e-07 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7763 | 1.7763 | 1.7763 | 0.0 | 93.72 Neigh | 0.017883 | 0.017883 | 0.017883 | 0.0 | 0.94 Comm | 0.03716 | 0.03716 | 0.03716 | 0.0 | 1.96 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00075388 | 0.00075388 | 0.00075388 | 0.0 | 0.04 Other | | 0.063 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28001 -17.757132 -17.757132 -2.9042612 0.85524748 -0.074093003 -9.493938 -17.757132 0 28100 -17.757193 -17.757193 -0.23151055 -0.19893178 -0.22282262 -0.27277724 -17.757193 0 28200 -17.757194 -17.757194 0.0002763016 -0.015299498 0.0015772809 0.014551122 -17.757194 0 28300 -17.757194 -17.757194 -0.0003683391 0.0015434091 -0.0016971675 -0.00095125881 -17.757194 0 28399 -17.757194 -17.757194 -0.00016369601 -0.0001497851 -0.00050714625 0.00016584333 -17.757194 0 Loop time of 1.03852 on 1 procs for 398 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 = -17.7571323313 -17.7571944414 -17.7571944414 Force two-norm initial, final = 0.041239 2.43478e-06 Force max component initial, final = 0.0405085 2.16363e-06 Final line search alpha, max atom move = 1 2.16363e-06 Iterations, force evaluations = 398 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99574 | 0.99574 | 0.99574 | 0.0 | 95.88 Neigh | 0.0033889 | 0.0033889 | 0.0033889 | 0.0 | 0.33 Comm | 0.0098948 | 0.0098948 | 0.0098948 | 0.0 | 0.95 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.04 Other | | 0.02901 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28399 -17.760464 -17.760464 -4.4566432 1.2299261 -0.0929983 -14.506858 -17.760464 0 28400 -17.760471 -17.760471 1.9207663 3.2552582 2.730743 -0.22370216 -17.760471 0 28500 -17.76061 -17.76061 0.025399896 0.16049726 0.11652311 -0.20082068 -17.76061 0 28600 -17.760611 -17.760611 0.032044121 0.10825072 0.093669114 -0.10578747 -17.760611 0 28700 -17.760612 -17.760612 -0.026957328 0.054774303 -0.032452668 -0.10319362 -17.760612 0 28800 -17.760612 -17.760612 0.0036147305 0.0047818534 0.002458999 0.0036033392 -17.760612 0 28900 -17.760612 -17.760612 0.0070237675 0.0074363222 -0.0056176421 0.019252622 -17.760612 0 29000 -17.760612 -17.760612 0.0001709617 -3.075122e-05 0.00056751824 -2.3881915e-05 -17.760612 0 29100 -17.760612 -17.760612 1.7661408e-06 4.088005e-06 -1.5927558e-06 2.8031731e-06 -17.760612 0 29105 -17.760612 -17.760612 2.5816941e-09 1.0892047e-07 1.9172201e-08 -1.2034759e-07 -17.760612 0 Loop time of 1.66437 on 1 procs for 706 steps with 116 atoms 86.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7604643714 -17.7606122573 -17.7606122573 Force two-norm initial, final = 0.0629822 1.59051e-08 Force max component initial, final = 0.0618895 2.85454e-09 Final line search alpha, max atom move = 0.5 1.42727e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5685 | 1.5685 | 1.5685 | 0.0 | 94.24 Neigh | 0.0077548 | 0.0077548 | 0.0077548 | 0.0 | 0.47 Comm | 0.018054 | 0.018054 | 0.018054 | 0.0 | 1.08 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00076342 | 0.00076342 | 0.00076342 | 0.0 | 0.05 Other | | 0.06915 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29105 -17.765047 -17.765047 -6.0126631 1.5249167 -0.10296108 -19.459945 -17.765047 0 29200 -17.765306 -17.765306 0.09643056 0.021609196 -0.42540298 0.69308547 -17.765306 0 29300 -17.765313 -17.765313 0.14232452 -0.1870428 0.24171742 0.37229895 -17.765313 0 29400 -17.765315 -17.765315 0.09672743 0.2294017 0.091201259 -0.030420667 -17.765315 0 29500 -17.765318 -17.765318 -0.17032185 -0.022258586 -0.41521911 -0.073487861 -17.765318 0 29600 -17.765319 -17.765319 -0.045597525 -0.10431207 0.018815961 -0.051296462 -17.765319 0 29700 -17.765319 -17.765319 -0.031131701 0.018495711 -0.076095985 -0.035794829 -17.765319 0 29800 -17.765319 -17.765319 -0.015856062 -0.036148021 0.011702848 -0.023123014 -17.765319 0 29900 -17.765319 -17.765319 -0.0020676606 -0.012196655 0.0066178291 -0.00062415623 -17.765319 0 30000 -17.765319 -17.765319 0.0018056038 8.6269205e-05 0.0030796065 0.0022509358 -17.765319 0 30100 -17.765319 -17.765319 -0.00070196163 -0.0010658132 -0.00061275156 -0.00042732013 -17.765319 0 30200 -17.765319 -17.765319 0.00028409307 0.00021898329 0.00034050397 0.00029279194 -17.765319 0 30287 -17.765319 -17.765319 1.2079202e-06 1.1273705e-06 5.6495642e-07 1.9314339e-06 -17.765319 0 Loop time of 3.2822 on 1 procs for 1182 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 = -17.7650470163 -17.7653186372 -17.7653186372 Force two-norm initial, final = 0.0844374 1.71738e-08 Force max component initial, final = 0.0830041 8.23826e-09 Final line search alpha, max atom move = 1 8.23826e-09 Iterations, force evaluations = 1182 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1141 | 3.1141 | 3.1141 | 0.0 | 94.88 Neigh | 0.019506 | 0.019506 | 0.019506 | 0.0 | 0.59 Comm | 0.043329 | 0.043329 | 0.043329 | 0.0 | 1.32 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0012279 | 0.0012279 | 0.0012279 | 0.0 | 0.04 Other | | 0.1038 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15585 ave 15585 max 15585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15585 Ave neighs/atom = 134.353 Neighbor list builds = 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 : 30287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30287 -17.770953 -17.770953 -7.5830995 1.7120163 -0.099348082 -24.361967 -17.770953 0 30300 -17.771264 -17.771264 -0.68502337 -1.3914521 -0.5782063 -0.085411716 -17.771264 0 30400 -17.771379 -17.771379 0.20658028 0.067103169 0.23419705 0.31844063 -17.771379 0 30500 -17.771384 -17.771384 -0.046835713 -0.11932167 -0.19062158 0.16943611 -17.771384 0 30600 -17.771385 -17.771385 -0.046625129 0.030152971 0.073916472 -0.24394483 -17.771385 0 30700 -17.771388 -17.771388 -0.0017440682 0.062697151 -0.0072006616 -0.060728694 -17.771388 0 30800 -17.771388 -17.771388 -0.0027249674 -0.0052778069 -0.001920974 -0.00097612134 -17.771388 0 30900 -17.771388 -17.771388 2.966649e-05 2.7916973e-05 2.5829925e-05 3.5252572e-05 -17.771388 0 30938 -17.771388 -17.771388 -1.1690359e-07 -8.7480818e-08 6.6893526e-09 -2.6991932e-07 -17.771388 0 Loop time of 1.63515 on 1 procs for 651 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 = -17.7709529903 -17.77138788 -17.77138788 Force two-norm initial, final = 0.105636 2.13958e-09 Force max component initial, final = 0.103885 1.15099e-09 Final line search alpha, max atom move = 1 1.15099e-09 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5194 | 1.5194 | 1.5194 | 0.0 | 92.92 Neigh | 0.047268 | 0.047268 | 0.047268 | 0.0 | 2.89 Comm | 0.018077 | 0.018077 | 0.018077 | 0.0 | 1.11 Output | 0.00013924 | 0.00013924 | 0.00013924 | 0.0 | 0.01 Modify | 0.00076818 | 0.00076818 | 0.00076818 | 0.0 | 0.05 Other | | 0.04954 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 30938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30938 -17.778279 -17.778279 -7.680283 3.7800155 0.11030084 -26.931165 -17.778279 0 31000 -17.778877 -17.778877 0.051355613 0.51947395 -0.020401723 -0.34500538 -17.778877 0 31100 -17.778899 -17.778899 0.044464442 0.26088509 0.12484857 -0.25234034 -17.778899 0 31200 -17.7789 -17.7789 0.052820308 -0.18084765 0.032473399 0.30683518 -17.7789 0 31300 -17.778904 -17.778904 0.045186396 0.066843081 0.036678916 0.032037192 -17.778904 0 31400 -17.778905 -17.778905 -0.0017240814 0.0049271694 -0.0017165774 -0.0083828361 -17.778905 0 31500 -17.778905 -17.778905 0.00036988542 0.0011255199 0.00011076034 -0.00012662401 -17.778905 0 31600 -17.778905 -17.778905 1.2734861e-07 -1.1473771e-07 -2.5180212e-06 3.0148047e-06 -17.778905 0 31644 -17.778905 -17.778905 -8.0656214e-10 -1.9214861e-09 3.0181629e-10 -8.0001657e-10 -17.778905 0 Loop time of 2.19381 on 1 procs for 706 steps with 116 atoms 62.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7782785293 -17.7789050007 -17.7789050007 Force two-norm initial, final = 0.117806 1.41404e-09 Force max component initial, final = 0.114802 2.83148e-10 Final line search alpha, max atom move = 0.5 1.41574e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.049 | 2.049 | 2.049 | 0.0 | 93.40 Neigh | 0.044569 | 0.044569 | 0.044569 | 0.0 | 2.03 Comm | 0.017912 | 0.017912 | 0.017912 | 0.0 | 0.82 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.0007627 | 0.0007627 | 0.0007627 | 0.0 | 0.03 Other | | 0.08141 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 31644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31644 -17.787213 -17.787213 -9.3373267 3.6128379 0.1694043 -31.794222 -17.787213 0 31700 -17.787997 -17.787997 0.25199222 0.21568877 0.44805051 0.092237375 -17.787997 0 31800 -17.788039 -17.788039 -0.20696188 -0.26852267 -0.02413595 -0.32822702 -17.788039 0 31900 -17.788039 -17.788039 0.03576871 0.018951112 0.063529962 0.024825057 -17.788039 0 32000 -17.788039 -17.788039 0.0083446656 -0.022086539 0.053475484 -0.0063549484 -17.788039 0 32100 -17.788039 -17.788039 -0.033102481 -0.045390852 -0.020979826 -0.032936766 -17.788039 0 32200 -17.788039 -17.788039 -0.0043315207 -0.031608375 0.011083164 0.0075306489 -17.788039 0 32300 -17.788039 -17.788039 -0.00018038878 -0.0033718714 0.00060525495 0.0022254502 -17.788039 0 32400 -17.788039 -17.788039 -6.9972353e-05 0.00041323365 2.7023076e-05 -0.00065017379 -17.788039 0 32404 -17.788039 -17.788039 2.7771994e-05 0.00017248903 8.8822662e-05 -0.00017799571 -17.788039 0 Loop time of 2.04758 on 1 procs for 760 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 = -17.7872133596 -17.7880392167 -17.7880392167 Force two-norm initial, final = 0.138566 1.42127e-06 Force max component initial, final = 0.135477 7.58472e-07 Final line search alpha, max atom move = 1 7.58472e-07 Iterations, force evaluations = 760 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9157 | 1.9157 | 1.9157 | 0.0 | 93.56 Neigh | 0.017266 | 0.017266 | 0.017266 | 0.0 | 0.84 Comm | 0.034504 | 0.034504 | 0.034504 | 0.0 | 1.69 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00088191 | 0.00088191 | 0.00088191 | 0.0 | 0.04 Other | | 0.0791 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 47 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32404 -17.797636 -17.797636 -12.358569 1.1498127 0.1191009 -38.344621 -17.797636 0 32500 -17.798785 -17.798785 -0.14438793 -0.12003652 -0.2640533 -0.049073963 -17.798785 0 32600 -17.798792 -17.798792 0.015883568 -0.076127561 0.041644956 0.08213331 -17.798792 0 32700 -17.798792 -17.798792 -0.007629488 0.0055308956 -0.074316348 0.045896988 -17.798792 0 32800 -17.798792 -17.798792 -0.0011654053 -0.0037906316 0.0012624134 -0.00096799779 -17.798792 0 32900 -17.798792 -17.798792 0.00039714073 -0.0018782434 0.0013675216 0.001702144 -17.798792 0 33000 -17.798792 -17.798792 0.00014443985 0.00053997913 -0.00015205108 4.539149e-05 -17.798792 0 33028 -17.798792 -17.798792 -2.0877567e-05 0.00020725032 -0.00027906244 9.1794237e-06 -17.798792 0 Loop time of 2.02491 on 1 procs for 624 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 = -17.7976356765 -17.7987917712 -17.7987917712 Force two-norm initial, final = 0.165877 1.6554e-06 Force max component initial, final = 0.16332 1.18803e-06 Final line search alpha, max atom move = 1 1.18803e-06 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8901 | 1.8901 | 1.8901 | 0.0 | 93.34 Neigh | 0.019814 | 0.019814 | 0.019814 | 0.0 | 0.98 Comm | 0.031944 | 0.031944 | 0.031944 | 0.0 | 1.58 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.03 Other | | 0.08232 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 56 Dangerous builds = 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 : 33028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33028 -17.809719 -17.809719 -15.366114 -1.6758907 0.17961425 -44.602067 -17.809719 0 33100 -17.811207 -17.811207 0.11324314 0.094323513 0.21027118 0.035134737 -17.811207 0 33200 -17.811246 -17.811246 -0.01473968 -0.047183185 -0.028711269 0.031675415 -17.811246 0 33300 -17.811246 -17.811246 0.081256404 0.094758236 -0.01939992 0.1684109 -17.811246 0 33400 -17.811246 -17.811246 0.087957405 0.10645428 0.11314125 0.044276682 -17.811246 0 33500 -17.811246 -17.811246 0.0068433289 0.0080461988 0.0055037145 0.0069800734 -17.811246 0 33600 -17.811246 -17.811246 -0.00038567637 0.0001310879 -0.00021838255 -0.0010697345 -17.811246 0 33700 -17.811246 -17.811246 -4.5153035e-06 -1.6450542e-05 -5.3752173e-06 8.2798485e-06 -17.811246 0 33740 -17.811246 -17.811246 -2.352839e-06 -2.2858855e-06 -2.4531769e-06 -2.3194547e-06 -17.811246 0 Loop time of 2.44187 on 1 procs for 712 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8097194929 -17.811246208 -17.811246208 Force two-norm initial, final = 0.192761 2.90811e-08 Force max component initial, final = 0.18987 1.04371e-08 Final line search alpha, max atom move = 0.5 5.21855e-09 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2734 | 2.2734 | 2.2734 | 0.0 | 93.10 Neigh | 0.048801 | 0.048801 | 0.048801 | 0.0 | 2.00 Comm | 0.033987 | 0.033987 | 0.033987 | 0.0 | 1.39 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.017004 | 0.017004 | 0.017004 | 0.0 | 0.70 Other | | 0.06852 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 45 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33740 -17.823694 -17.823694 -15.365428 -1.1076638 1.0346108 -46.023232 -17.823694 0 33800 -17.825381 -17.825381 0.50254061 4.873964 -2.691907 -0.67443514 -17.825381 0 33900 -17.825427 -17.825427 -0.023135164 0.12978109 -0.1602238 -0.038962784 -17.825427 0 34000 -17.825428 -17.825428 0.10896565 -0.014529952 0.16088777 0.18053914 -17.825428 0 34100 -17.825429 -17.825429 -0.1706705 -0.24844168 -0.19704502 -0.066524805 -17.825429 0 34200 -17.825429 -17.825429 0.012500665 0.014167389 0.018483344 0.0048512601 -17.825429 0 34300 -17.825429 -17.825429 0.0078205537 0.0070145821 0.0062343879 0.010212691 -17.825429 0 34400 -17.825429 -17.825429 0.0038201736 0.0015426267 0.0032679643 0.0066499297 -17.825429 0 34500 -17.825429 -17.825429 -0.00038465484 0.0019276602 -0.0011427562 -0.0019388686 -17.825429 0 34600 -17.825429 -17.825429 -2.1452222e-05 0.00023539262 1.9215617e-05 -0.0003189649 -17.825429 0 34612 -17.825429 -17.825429 8.9602941e-06 -0.00014553556 7.4813966e-05 9.7602472e-05 -17.825429 0 Loop time of 2.33464 on 1 procs for 872 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 = -17.8236943368 -17.8254288232 -17.8254288232 Force two-norm initial, final = 0.199048 8.12878e-07 Force max component initial, final = 0.195796 6.18701e-07 Final line search alpha, max atom move = 1 6.18701e-07 Iterations, force evaluations = 872 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1143 | 2.1143 | 2.1143 | 0.0 | 90.56 Neigh | 0.047004 | 0.047004 | 0.047004 | 0.0 | 2.01 Comm | 0.052977 | 0.052977 | 0.052977 | 0.0 | 2.27 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.04 Other | | 0.1193 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 34612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34612 -17.838873 -17.838873 -16.298717 -2.4974492 1.4442401 -47.842943 -17.838873 0 34700 -17.840754 -17.840754 -1.1979453 -1.4736051 -1.6668181 -0.45341277 -17.840754 0 34800 -17.840791 -17.840791 0.082927141 -0.058496595 0.21047244 0.096805582 -17.840791 0 34900 -17.840791 -17.840791 0.034563716 0.048310798 0.0035107099 0.051869642 -17.840791 0 35000 -17.840791 -17.840791 -0.0041018444 -0.0056780247 -0.012416517 0.0057890083 -17.840791 0 35100 -17.840791 -17.840791 0.0059547309 0.0082546451 0.0090104941 0.00059905353 -17.840791 0 35200 -17.840791 -17.840791 -0.0029873097 -0.0064449312 -0.0055524431 0.0030354452 -17.840791 0 35236 -17.840791 -17.840791 -0.0006231254 -0.00091369476 -0.00096966123 1.3979803e-05 -17.840791 0 Loop time of 2.29077 on 1 procs for 624 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8388725546 -17.8407911818 -17.8407911818 Force two-norm initial, final = 0.207159 5.82883e-06 Force max component initial, final = 0.20341 4.12019e-06 Final line search alpha, max atom move = 1 4.12019e-06 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1401 | 2.1401 | 2.1401 | 0.0 | 93.42 Neigh | 0.046072 | 0.046072 | 0.046072 | 0.0 | 2.01 Comm | 0.028508 | 0.028508 | 0.028508 | 0.0 | 1.24 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.00 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.03 Other | | 0.07525 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 71 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 : 35236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35236 -17.854507 -17.854507 -16.420419 -4.5405463 2.560477 -47.281188 -17.854507 0 35300 -17.856338 -17.856338 1.0123725 0.85978496 0.71705011 1.4602823 -17.856338 0 35400 -17.856416 -17.856416 -0.022814181 -0.068837731 0.013200029 -0.01280484 -17.856416 0 35500 -17.856418 -17.856418 0.0047270855 0.0018146038 0.01230496 6.1692582e-05 -17.856418 0 35600 -17.856418 -17.856418 0.007923734 0.010503792 0.0047972321 0.0084701778 -17.856418 0 35700 -17.856418 -17.856418 -0.00046397481 -0.0003717515 -0.00078320708 -0.00023696585 -17.856418 0 35800 -17.856418 -17.856418 3.4407955e-05 2.7696414e-05 5.2531568e-05 2.2995883e-05 -17.856418 0 35869 -17.856418 -17.856418 -2.0497505e-06 -1.4413916e-06 -1.4325844e-06 -3.2752755e-06 -17.856418 0 Loop time of 2.25018 on 1 procs for 633 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8545069866 -17.8564178783 -17.8564178783 Force two-norm initial, final = 0.205559 1.65553e-08 Force max component initial, final = 0.200894 1.39178e-08 Final line search alpha, max atom move = 1 1.39178e-08 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.106 | 2.106 | 2.106 | 0.0 | 93.59 Neigh | 0.033963 | 0.033963 | 0.033963 | 0.0 | 1.51 Comm | 0.047078 | 0.047078 | 0.047078 | 0.0 | 2.09 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.03 Other | | 0.06233 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 35869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35869 -17.869364 -17.869364 -15.318771 -6.955269 4.2244117 -43.225455 -17.869364 0 35900 -17.870859 -17.870859 2.9012476 0.44494479 7.636918 0.62187997 -17.870859 0 36000 -17.870999 -17.870999 -0.11139528 -0.20562109 -0.067567153 -0.060997586 -17.870999 0 36100 -17.871002 -17.871002 -0.045441596 -0.094012094 -0.048255071 0.0059423778 -17.871002 0 36200 -17.871002 -17.871002 -0.031364921 -0.093416703 -0.13129346 0.1306154 -17.871002 0 36300 -17.871002 -17.871002 -0.001460209 -0.019186312 0.014633035 0.00017264963 -17.871002 0 36400 -17.871002 -17.871002 0.0036908591 0.0088030656 -0.0063545951 0.0086241068 -17.871002 0 36500 -17.871002 -17.871002 0.007335421 0.0049007131 0.0119433 0.0051622499 -17.871002 0 36600 -17.871002 -17.871002 -0.0021721929 -0.0024791042 -0.001564313 -0.0024731614 -17.871002 0 36700 -17.871002 -17.871002 -7.7939403e-06 -1.9320453e-06 -1.2976887e-05 -8.4728888e-06 -17.871002 0 36800 -17.871002 -17.871002 1.3889326e-07 3.8366479e-07 -5.7116177e-08 9.0131167e-08 -17.871002 0 36882 -17.871002 -17.871002 -3.7450762e-08 1.0033482e-07 -3.022555e-08 -1.8246155e-07 -17.871002 0 Loop time of 4.07125 on 1 procs for 1013 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 = -17.8693636033 -17.8710022624 -17.8710022624 Force two-norm initial, final = 0.190006 8.97817e-10 Force max component initial, final = 0.183549 7.74898e-10 Final line search alpha, max atom move = 1 7.74898e-10 Iterations, force evaluations = 1013 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8195 | 3.8195 | 3.8195 | 0.0 | 93.82 Neigh | 0.041067 | 0.041067 | 0.041067 | 0.0 | 1.01 Comm | 0.029805 | 0.029805 | 0.029805 | 0.0 | 0.73 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.0010967 | 0.0010967 | 0.0010967 | 0.0 | 0.03 Other | | 0.1796 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 36882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36882 -17.881783 -17.881783 -12.629777 -9.4674901 6.5108203 -34.932662 -17.881783 0 36900 -17.882692 -17.882692 1.9934218 4.5625911 0.49587522 0.92179921 -17.882692 0 37000 -17.882835 -17.882835 0.070450623 0.051516054 0.082223078 0.077612735 -17.882835 0 37100 -17.882836 -17.882836 0.0020437961 0.0031589383 -0.0018906038 0.0048630538 -17.882836 0 37200 -17.882836 -17.882836 0.0029810445 -7.5297589e-06 0.0075922695 0.0013583936 -17.882836 0 37300 -17.882836 -17.882836 -0.0072769806 -0.012590232 -0.0038883368 -0.0053523728 -17.882836 0 37400 -17.882836 -17.882836 -0.0037551619 -0.0018863256 -0.0065774313 -0.0028017288 -17.882836 0 37500 -17.882836 -17.882836 -5.8874112e-05 -5.1666699e-05 -3.2655063e-05 -9.2300574e-05 -17.882836 0 37543 -17.882836 -17.882836 -5.5653644e-05 -1.8583079e-05 -8.0312862e-05 -6.8064992e-05 -17.882836 0 Loop time of 2.11095 on 1 procs for 661 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 = -17.8817834909 -17.8828355206 -17.8828355206 Force two-norm initial, final = 0.158678 4.65595e-07 Force max component initial, final = 0.148251 3.40647e-07 Final line search alpha, max atom move = 1 3.40647e-07 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9735 | 1.9735 | 1.9735 | 0.0 | 93.49 Neigh | 0.018128 | 0.018128 | 0.018128 | 0.0 | 0.86 Comm | 0.017066 | 0.017066 | 0.017066 | 0.0 | 0.81 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.013115 | 0.013115 | 0.013115 | 0.0 | 0.62 Other | | 0.089 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 37543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37543 -17.889842 -17.889842 -8.896736 -11.953004 7.6174577 -22.354662 -17.889842 0 37600 -17.890226 -17.890226 0.89626733 2.1287483 0.022400432 0.53765326 -17.890226 0 37700 -17.890268 -17.890268 -0.053028065 0.10902458 -0.2137409 -0.054367867 -17.890268 0 37800 -17.89027 -17.89027 -0.14230448 -0.29955394 -0.10700133 -0.020358178 -17.89027 0 37900 -17.890271 -17.890271 0.23280392 0.25882919 0.29800795 0.14157462 -17.890271 0 38000 -17.890271 -17.890271 0.0071503933 -0.0053021341 0.011550629 0.015202685 -17.890271 0 38100 -17.890271 -17.890271 0.00020070572 0.00036711776 -0.00041870516 0.00065370456 -17.890271 0 38200 -17.890271 -17.890271 9.7112535e-05 4.4681038e-05 -4.6513541e-05 0.00029317011 -17.890271 0 38239 -17.890271 -17.890271 -2.7668732e-05 8.7988923e-05 -0.00027657767 0.00010558256 -17.890271 0 Loop time of 2.35145 on 1 procs for 696 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8898422953 -17.8902710091 -17.8902710091 Force two-norm initial, final = 0.113818 1.32067e-06 Force max component initial, final = 0.0948321 1.17272e-06 Final line search alpha, max atom move = 1 1.17272e-06 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1593 | 2.1593 | 2.1593 | 0.0 | 91.83 Neigh | 0.075612 | 0.075612 | 0.075612 | 0.0 | 3.22 Comm | 0.04803 | 0.04803 | 0.04803 | 0.0 | 2.04 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00082588 | 0.00082588 | 0.00082588 | 0.0 | 0.04 Other | | 0.06756 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 38239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38239 -17.892584 -17.892584 -2.6707407 -12.299844 11.425658 -7.1380357 -17.892584 0 38300 -17.892638 -17.892638 0.066031967 0.076021713 0.025340992 0.096733195 -17.892638 0 38400 -17.892638 -17.892638 -0.0012541739 -0.0042965407 -0.0014794385 0.0020134576 -17.892638 0 38500 -17.892638 -17.892638 0.0052662733 0.00067993919 0.012832309 0.0022865716 -17.892638 0 38600 -17.892638 -17.892638 6.7931914e-10 0.00010781059 -0.00052303686 0.00041522831 -17.892638 0 38700 -17.892638 -17.892638 1.7573091e-05 2.0635214e-05 2.845167e-05 3.632388e-06 -17.892638 0 38794 -17.892638 -17.892638 -3.135434e-07 -6.2960408e-07 -8.0636364e-07 4.9533752e-07 -17.892638 0 Loop time of 1.7403 on 1 procs for 555 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 = -17.89258351 -17.8926383742 -17.8926383742 Force two-norm initial, final = 0.0775978 4.83344e-09 Force max component initial, final = 0.0521639 3.4186e-09 Final line search alpha, max atom move = 1 3.4186e-09 Iterations, force evaluations = 555 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6719 | 1.6719 | 1.6719 | 0.0 | 96.07 Neigh | 0.0062695 | 0.0062695 | 0.0062695 | 0.0 | 0.36 Comm | 0.013343 | 0.013343 | 0.013343 | 0.0 | 0.77 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.00 Modify | 0.0006125 | 0.0006125 | 0.0006125 | 0.0 | 0.04 Other | | 0.04811 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 38794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38794 -17.891878 -17.891878 0.87872354 0.16691241 0.13989796 2.3293602 -17.891878 0 38800 -17.891881 -17.891881 -0.10140554 0.46660146 0.4358603 -1.2066784 -17.891881 0 38900 -17.891883 -17.891883 0.016277099 0.041532149 0.01215786 -0.0048587137 -17.891883 0 39000 -17.891883 -17.891883 -4.9236931e-06 0.0012478939 -0.00023748485 -0.0010251801 -17.891883 0 39032 -17.891883 -17.891883 0.00015970676 0.00023899682 -6.544534e-05 0.00030556881 -17.891883 0 Loop time of 0.528823 on 1 procs for 238 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8918784509 -17.8918827762 -17.8918827762 Force two-norm initial, final = 0.010113 2.02214e-06 Force max component initial, final = 0.00987811 1.29581e-06 Final line search alpha, max atom move = 1 1.29581e-06 Iterations, force evaluations = 238 475 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49947 | 0.49947 | 0.49947 | 0.0 | 94.45 Neigh | 0.0024312 | 0.0024312 | 0.0024312 | 0.0 | 0.46 Comm | 0.0063479 | 0.0063479 | 0.0063479 | 0.0 | 1.20 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.06 Other | | 0.02022 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39032 -17.889602 -17.889602 3.0223272 -10.778354 12.683703 7.1616332 -17.889602 0 39100 -17.889651 -17.889651 0.033353665 -0.0020544067 0.27102523 -0.16890982 -17.889651 0 39200 -17.889652 -17.889652 0.036534046 0.28256731 -0.14494634 -0.028018827 -17.889652 0 39300 -17.889653 -17.889653 -0.068966018 -0.14747988 0.036321497 -0.095739673 -17.889653 0 39400 -17.889654 -17.889654 -0.024592864 -0.017554753 -0.019892484 -0.036331354 -17.889654 0 39500 -17.889654 -17.889654 -0.003592117 -0.004518561 0.005855379 -0.012113169 -17.889654 0 39600 -17.889654 -17.889654 -0.0045827687 -0.014743923 -0.0002926249 0.0012882419 -17.889654 0 39700 -17.889654 -17.889654 -0.00081806476 -0.00051931793 -0.00035075536 -0.001584121 -17.889654 0 39800 -17.889654 -17.889654 1.4621902e-05 3.4227142e-05 -3.11885e-05 4.0827064e-05 -17.889654 0 39837 -17.889654 -17.889654 -3.024779e-05 -5.902525e-05 1.2208819e-05 -4.392694e-05 -17.889654 0 Loop time of 3.16086 on 1 procs for 805 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 = -17.8896015401 -17.8896537149 -17.8896537149 Force two-norm initial, final = 0.0770793 4.67422e-07 Force max component initial, final = 0.0537891 2.504e-07 Final line search alpha, max atom move = 1 2.504e-07 Iterations, force evaluations = 805 1609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9476 | 2.9476 | 2.9476 | 0.0 | 93.25 Neigh | 0.003042 | 0.003042 | 0.003042 | 0.0 | 0.10 Comm | 0.080843 | 0.080843 | 0.080843 | 0.0 | 2.56 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0010223 | 0.0010223 | 0.0010223 | 0.0 | 0.03 Other | | 0.1282 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39837 -17.884435 -17.884435 6.1065004 -10.55574 12.72411 16.151131 -17.884435 0 39900 -17.884639 -17.884639 0.19940755 0.052254068 0.39335815 0.15261042 -17.884639 0 40000 -17.884641 -17.884641 0.037047647 0.0305874 0.058490741 0.022064801 -17.884641 0 40100 -17.884642 -17.884642 0.14969649 -0.0047054016 0.34506354 0.10873134 -17.884642 0 40200 -17.884642 -17.884642 -0.12235089 -0.096197203 -0.080292546 -0.19056293 -17.884642 0 40300 -17.884642 -17.884642 -0.041887776 0.0480272 -0.040316881 -0.13337365 -17.884642 0 40400 -17.884642 -17.884642 0.00071944116 -0.00089893358 0.032714045 -0.029656787 -17.884642 0 40500 -17.884642 -17.884642 0.012821008 0.03220755 0.017510283 -0.011254808 -17.884642 0 40600 -17.884642 -17.884642 0.0021668302 0.0039025267 0.0036832338 -0.0010852699 -17.884642 0 40700 -17.884642 -17.884642 7.3443928e-05 6.5958427e-05 -0.00029503209 0.00044940545 -17.884642 0 40769 -17.884642 -17.884642 0.00047334587 -0.00018136877 0.00061357334 0.00098783303 -17.884642 0 Loop time of 4.24867 on 1 procs for 932 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 = -17.884435484 -17.8846424204 -17.8846424204 Force two-norm initial, final = 0.0989543 5.0851e-06 Force max component initial, final = 0.0684995 4.18933e-06 Final line search alpha, max atom move = 1 4.18933e-06 Iterations, force evaluations = 932 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9891 | 3.9891 | 3.9891 | 0.0 | 93.89 Neigh | 0.008564 | 0.008564 | 0.008564 | 0.0 | 0.20 Comm | 0.041319 | 0.041319 | 0.041319 | 0.0 | 0.97 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.03 Other | | 0.2082 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 40769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40769 -17.878077 -17.878077 7.7139028 -8.8438999 11.664859 20.32075 -17.878077 0 40800 -17.878367 -17.878367 -0.69777949 -0.93297634 0.15094984 -1.311312 -17.878367 0 40900 -17.878386 -17.878386 -0.013828715 0.11466873 -0.19345041 0.037295534 -17.878386 0 41000 -17.878387 -17.878387 0.049690449 0.031710041 0.055291154 0.062070153 -17.878387 0 41100 -17.878387 -17.878387 -0.055933873 -0.17384849 0.065447763 -0.059400895 -17.878387 0 41200 -17.878387 -17.878387 0.020714077 0.019236171 0.021036923 0.021869137 -17.878387 0 41300 -17.878387 -17.878387 0.0015150596 0.0035719709 8.0148025e-05 0.00089305973 -17.878387 0 41400 -17.878387 -17.878387 -6.4606688e-06 -8.7069853e-05 0.00014642973 -7.8741884e-05 -17.878387 0 41480 -17.878387 -17.878387 1.2729556e-07 1.079728e-06 -6.2442245e-06 5.5463832e-06 -17.878387 0 Loop time of 3.31237 on 1 procs for 711 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.878076676 -17.8783872939 -17.8783872939 Force two-norm initial, final = 0.107576 6.74797e-08 Force max component initial, final = 0.086198 2.64893e-08 Final line search alpha, max atom move = 0.5 1.32447e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1685 | 3.1685 | 3.1685 | 0.0 | 95.66 Neigh | 0.012962 | 0.012962 | 0.012962 | 0.0 | 0.39 Comm | 0.019842 | 0.019842 | 0.019842 | 0.0 | 0.60 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00095129 | 0.00095129 | 0.00095129 | 0.0 | 0.03 Other | | 0.1099 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 41480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41480 -17.871796 -17.871796 7.7803035 -7.0416927 9.9156282 20.466975 -17.871796 0 41500 -17.872059 -17.872059 0.46105007 0.76338206 0.18590442 0.43386373 -17.872059 0 41600 -17.872102 -17.872102 -0.27567483 -0.35390591 -0.00078100617 -0.47233757 -17.872102 0 41700 -17.872104 -17.872104 -0.043794019 -0.10524422 -0.013399725 -0.012738112 -17.872104 0 41800 -17.872104 -17.872104 -0.035524957 -0.017458864 -0.090649095 0.0015330869 -17.872104 0 41900 -17.872104 -17.872104 -0.020024093 -0.026003089 -0.025304907 -0.0087642846 -17.872104 0 42000 -17.872104 -17.872104 0.011089561 0.01497545 0.014441042 0.0038521901 -17.872104 0 42100 -17.872104 -17.872104 -0.0055875375 -0.0077049213 -0.0073510532 -0.001706638 -17.872104 0 42200 -17.872104 -17.872104 -0.0048787222 -0.0041408849 -0.0071213035 -0.0033739781 -17.872104 0 42300 -17.872104 -17.872104 -0.0052152115 -0.0071468945 -0.002597915 -0.0059008251 -17.872104 0 42400 -17.872104 -17.872104 -0.00038154594 0.002803613 0.0020192208 -0.0059674716 -17.872104 0 42500 -17.872104 -17.872104 0.0028106804 0.0048782418 0.00089279555 0.0026610038 -17.872104 0 42600 -17.872104 -17.872104 0.00018972051 0.0016934933 -0.0004219672 -0.00070236459 -17.872104 0 42700 -17.872104 -17.872104 -2.8779002e-05 -1.2918264e-05 -0.00026463077 0.00019121203 -17.872104 0 42800 -17.872104 -17.872104 -0.00014953658 -0.00038749134 0.00041371695 -0.00047483535 -17.872104 0 42871 -17.872104 -17.872104 -0.00050472213 -0.00047837142 -0.00047216084 -0.00056363411 -17.872104 0 Loop time of 3.82558 on 1 procs for 1391 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 = -17.8717961606 -17.8721043766 -17.8721043766 Force two-norm initial, final = 0.102419 3.73882e-06 Force max component initial, final = 0.0868369 2.39126e-06 Final line search alpha, max atom move = 1 2.39126e-06 Iterations, force evaluations = 1391 2779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.527 | 3.527 | 3.527 | 0.0 | 92.19 Neigh | 0.012359 | 0.012359 | 0.012359 | 0.0 | 0.32 Comm | 0.093769 | 0.093769 | 0.093769 | 0.0 | 2.45 Output | 0.00029778 | 0.00029778 | 0.00029778 | 0.0 | 0.01 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.04 Other | | 0.1906 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42871 -17.866341 -17.866341 6.8214829 -5.3108 7.846627 17.928622 -17.866341 0 42900 -17.866575 -17.866575 0.09018512 -0.16318989 0.36224676 0.071498495 -17.866575 0 43000 -17.866599 -17.866599 -0.01559022 -0.010361753 -0.018407067 -0.018001839 -17.866599 0 43100 -17.866599 -17.866599 -0.00036990593 -0.0025937736 -0.0029377947 0.0044218504 -17.866599 0 43200 -17.866599 -17.866599 0.014917938 0.0074021652 0.018393885 0.018957764 -17.866599 0 43300 -17.866599 -17.866599 0.0031019251 0.0057443162 0.0061152187 -0.0025537597 -17.866599 0 43400 -17.866599 -17.866599 0.00069234315 0.0010737347 0.00088990214 0.00011339261 -17.866599 0 43462 -17.866599 -17.866599 0.00013031061 0.00056166583 0.0003686616 -0.0005393956 -17.866599 0 Loop time of 1.66412 on 1 procs for 591 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 = -17.8663405452 -17.8665987449 -17.8665987449 Force two-norm initial, final = 0.0873033 3.98247e-06 Force max component initial, final = 0.0760841 2.38433e-06 Final line search alpha, max atom move = 1 2.38433e-06 Iterations, force evaluations = 591 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5748 | 1.5748 | 1.5748 | 0.0 | 94.63 Neigh | 0.01167 | 0.01167 | 0.01167 | 0.0 | 0.70 Comm | 0.031499 | 0.031499 | 0.031499 | 0.0 | 1.89 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00073051 | 0.00073051 | 0.00073051 | 0.0 | 0.04 Other | | 0.04534 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 30 Dangerous builds = 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 : 43462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43462 -17.862174 -17.862174 5.2350279 -3.6687059 5.6551642 13.718626 -17.862174 0 43500 -17.862303 -17.862303 -1.1453921 -1.2636571 -1.2815244 -0.8909948 -17.862303 0 43600 -17.862312 -17.862312 0.057322061 0.075690652 0.0012960261 0.094979504 -17.862312 0 43700 -17.862312 -17.862312 -0.038099556 -0.086229156 -0.056399068 0.028329556 -17.862312 0 43800 -17.862312 -17.862312 2.2590386e-05 -0.0011781161 0.013520131 -0.012274244 -17.862312 0 43900 -17.862312 -17.862312 0.0045830237 0.0042858389 0.0029672727 0.0064959596 -17.862312 0 44000 -17.862312 -17.862312 0.0075186972 0.0051200487 0.0041046834 0.01333136 -17.862312 0 44100 -17.862312 -17.862312 0.00053175012 0.00011819951 0.00051082235 0.0009662285 -17.862312 0 44183 -17.862312 -17.862312 -1.6864575e-07 2.8206441e-06 3.2046017e-06 -6.5311831e-06 -17.862312 0 Loop time of 2.20407 on 1 procs for 721 steps with 116 atoms 63.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.86217379 -17.8623118262 -17.8623118262 Force two-norm initial, final = 0.0658377 4.98374e-08 Force max component initial, final = 0.0582315 2.77223e-08 Final line search alpha, max atom move = 0.5 1.38611e-08 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0936 | 2.0936 | 2.0936 | 0.0 | 94.99 Neigh | 0.008033 | 0.008033 | 0.008033 | 0.0 | 0.36 Comm | 0.017016 | 0.017016 | 0.017016 | 0.0 | 0.77 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.04 Other | | 0.08453 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44183 -17.859441 -17.859441 2.9946209 -2.793949 3.1033281 8.6744836 -17.859441 0 44200 -17.859488 -17.859488 0.15021547 0.22213765 0.22939005 -0.00088129715 -17.859488 0 44300 -17.859495 -17.859495 -0.056836848 -0.069930294 -0.068239838 -0.032340411 -17.859495 0 44400 -17.859495 -17.859495 -0.076610119 -0.073021619 -0.12992764 -0.026881102 -17.859495 0 44500 -17.859495 -17.859495 -0.051951496 -0.042800869 -0.035391572 -0.077662046 -17.859495 0 44600 -17.859496 -17.859496 0.044679066 0.096967432 0.043396895 -0.0063271295 -17.859496 0 44700 -17.859496 -17.859496 -0.00038389345 -0.0024103255 0.004857579 -0.0035989338 -17.859496 0 44800 -17.859496 -17.859496 0.00016326505 0.00011670931 0.00021717477 0.00015591107 -17.859496 0 44812 -17.859496 -17.859496 6.6678837e-05 -2.0002879e-05 6.5413191e-05 0.0001546262 -17.859496 0 Loop time of 1.62938 on 1 procs for 629 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 = -17.8594405326 -17.8594959255 -17.8594959255 Force two-norm initial, final = 0.0414678 9.38769e-07 Force max component initial, final = 0.0368264 6.56429e-07 Final line search alpha, max atom move = 1 6.56429e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5592 | 1.5592 | 1.5592 | 0.0 | 95.69 Neigh | 0.0016918 | 0.0016918 | 0.0016918 | 0.0 | 0.10 Comm | 0.015766 | 0.015766 | 0.015766 | 0.0 | 0.97 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.05 Other | | 0.05181 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44812 -17.85827 -17.85827 1.0028897 -1.3985241 0.98327598 3.4239172 -17.85827 0 44900 -17.858278 -17.858278 0.085729998 0.20543332 -0.089323664 0.14108034 -17.858278 0 45000 -17.858278 -17.858278 0.0028117925 0.0053519872 -0.0010032696 0.00408666 -17.858278 0 45100 -17.858278 -17.858278 0.0060363876 0.0028409092 0.012827134 0.0024411193 -17.858278 0 45200 -17.858278 -17.858278 -8.0043037e-05 -3.9774807e-05 -6.19302e-05 -0.0001384241 -17.858278 0 45266 -17.858278 -17.858278 0.00013135004 -1.5870053e-05 -7.3861814e-05 0.00048378198 -17.858278 0 Loop time of 1.07326 on 1 procs for 454 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 = -17.8582696278 -17.8582782012 -17.8582782012 Force two-norm initial, final = 0.0164738 2.08207e-06 Force max component initial, final = 0.0145372 2.05399e-06 Final line search alpha, max atom move = 1 2.05399e-06 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99266 | 0.99266 | 0.99266 | 0.0 | 92.49 Neigh | 0.002106 | 0.002106 | 0.002106 | 0.0 | 0.20 Comm | 0.010866 | 0.010866 | 0.010866 | 0.0 | 1.01 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Modify | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.05 Other | | 0.06702 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 45266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45266 -17.85866 -17.85866 -0.60767654 0.50333713 -0.60530526 -1.7210615 -17.85866 0 45300 -17.858662 -17.858662 0.0056505804 0.1102606 -0.092075777 -0.0012330795 -17.858662 0 45400 -17.858662 -17.858662 0.002796324 0.068770894 -0.0418346 -0.018547322 -17.858662 0 45500 -17.858662 -17.858662 0.0029783582 0.0014126306 0.0053182878 0.0022041562 -17.858662 0 45600 -17.858662 -17.858662 2.4175831e-05 -0.00096008079 0.00051156999 0.00052103829 -17.858662 0 45700 -17.858662 -17.858662 -1.9003862e-06 0.0001297303 -2.8893424e-05 -0.00010653804 -17.858662 0 45800 -17.858662 -17.858662 -5.0833101e-05 -1.5309891e-05 -7.2840691e-05 -6.4348723e-05 -17.858662 0 45900 -17.858662 -17.858662 -3.4626927e-07 -1.8752819e-07 -5.1850489e-07 -3.3277472e-07 -17.858662 0 45921 -17.858662 -17.858662 -3.2395396e-07 -4.6967831e-07 -5.5660376e-08 -4.4652321e-07 -17.858662 0 Loop time of 2.19694 on 1 procs for 655 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 = -17.8586598137 -17.8586622358 -17.8586622358 Force two-norm initial, final = 0.00816943 2.76793e-09 Force max component initial, final = 0.00730746 1.99416e-09 Final line search alpha, max atom move = 1 1.99416e-09 Iterations, force evaluations = 655 1309 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0781 | 2.0781 | 2.0781 | 0.0 | 94.59 Neigh | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.04 Comm | 0.015505 | 0.015505 | 0.015505 | 0.0 | 0.71 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.00076747 | 0.00076747 | 0.00076747 | 0.0 | 0.03 Other | | 0.1015 | | | 4.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45921 -17.860623 -17.860623 -2.1580659 2.3645559 -2.1666203 -6.6721332 -17.860623 0 46000 -17.860657 -17.860657 0.042823008 -0.017601465 0.1938441 -0.047773607 -17.860657 0 46100 -17.860658 -17.860658 -0.024509676 -0.006026495 -0.086487466 0.018984934 -17.860658 0 46200 -17.860658 -17.860658 0.0033396349 -0.0045732834 0.0020712462 0.012520942 -17.860658 0 46300 -17.860658 -17.860658 -0.0058040031 -0.011721681 -0.0067719047 0.0010815764 -17.860658 0 46400 -17.860658 -17.860658 0.00094215192 0.0027583229 0.0021454661 -0.0020773332 -17.860658 0 46500 -17.860658 -17.860658 -8.4598265e-05 -0.00034451147 -0.00052025808 0.00061097476 -17.860658 0 46600 -17.860658 -17.860658 -1.2192914e-05 0.00069971354 0.00010390532 -0.0008401976 -17.860658 0 46646 -17.860658 -17.860658 2.7971126e-05 4.4903921e-05 -2.0063736e-05 5.9073192e-05 -17.860658 0 Loop time of 1.99071 on 1 procs for 725 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8606227438 -17.8606580605 -17.8606580605 Force two-norm initial, final = 0.0319094 3.31967e-07 Force max component initial, final = 0.0283287 2.5082e-07 Final line search alpha, max atom move = 1 2.5082e-07 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8736 | 1.8736 | 1.8736 | 0.0 | 94.12 Neigh | 0.016932 | 0.016932 | 0.016932 | 0.0 | 0.85 Comm | 0.03333 | 0.03333 | 0.03333 | 0.0 | 1.67 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.04 Other | | 0.06585 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46646 -17.864168 -17.864168 -3.9622502 4.1055552 -4.6038211 -11.388485 -17.864168 0 46700 -17.864269 -17.864269 -0.069054126 -0.078436877 -0.047797702 -0.080927799 -17.864269 0 46800 -17.864271 -17.864271 0.071778892 0.033185951 0.079871732 0.10227899 -17.864271 0 46900 -17.864271 -17.864271 0.044080263 0.062886655 0.041704287 0.027649849 -17.864271 0 47000 -17.864271 -17.864271 -0.00013838912 -0.00067695772 -0.00021210035 0.00047389071 -17.864271 0 47100 -17.864271 -17.864271 -7.7406158e-05 -0.0022619032 0.00047326248 0.0015564222 -17.864271 0 47200 -17.864271 -17.864271 3.5437817e-05 7.6812589e-05 -0.00012366208 0.00015316294 -17.864271 0 47204 -17.864271 -17.864271 -0.00028399137 0.00051681769 -0.00093349954 -0.00043529227 -17.864271 0 Loop time of 1.92163 on 1 procs for 558 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 = -17.8641675255 -17.8642711301 -17.8642711301 Force two-norm initial, final = 0.0557707 4.92935e-06 Force max component initial, final = 0.0483501 3.96281e-06 Final line search alpha, max atom move = 1 3.96281e-06 Iterations, force evaluations = 558 1115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8445 | 1.8445 | 1.8445 | 0.0 | 95.98 Neigh | 0.0060253 | 0.0060253 | 0.0060253 | 0.0 | 0.31 Comm | 0.014005 | 0.014005 | 0.014005 | 0.0 | 0.73 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.03 Other | | 0.05639 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 47204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47204 -17.869096 -17.869096 -5.8492453 4.9423756 -7.0025078 -15.487604 -17.869096 0 47300 -17.86928 -17.86928 -0.18822417 -0.24628594 0.11137384 -0.42976042 -17.86928 0 47400 -17.869283 -17.869283 0.12471211 -0.022687578 0.18148448 0.21533944 -17.869283 0 47500 -17.869288 -17.869288 -0.17496648 0.12680502 -0.31538079 -0.33632368 -17.869288 0 47600 -17.86929 -17.86929 0.18269924 0.24650893 0.15853433 0.14305446 -17.86929 0 47700 -17.86929 -17.86929 0.0012648244 -0.00091218532 -0.0092122929 0.013918951 -17.86929 0 47800 -17.86929 -17.86929 -0.00087172182 -0.00064762542 -0.0010308827 -0.00093665733 -17.86929 0 47900 -17.86929 -17.86929 0.00044694234 0.0019932621 0.00049986688 -0.001152302 -17.86929 0 48000 -17.86929 -17.86929 0.00019582048 -7.9869841e-05 0.00010014672 0.00056718455 -17.86929 0 48100 -17.86929 -17.86929 9.6432993e-05 -2.7747558e-05 6.3052905e-05 0.00025399363 -17.86929 0 48111 -17.86929 -17.86929 0.00021980081 0.00020245245 0.00021739367 0.00023955631 -17.86929 0 Loop time of 3.38681 on 1 procs for 907 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 = -17.8690959501 -17.8692899394 -17.8692899394 Force two-norm initial, final = 0.0761986 1.66533e-06 Force max component initial, final = 0.0657446 1.01695e-06 Final line search alpha, max atom move = 1 1.01695e-06 Iterations, force evaluations = 907 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.236 | 3.236 | 3.236 | 0.0 | 95.55 Neigh | 0.010906 | 0.010906 | 0.010906 | 0.0 | 0.32 Comm | 0.037149 | 0.037149 | 0.037149 | 0.0 | 1.10 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.01 Modify | 0.0012093 | 0.0012093 | 0.0012093 | 0.0 | 0.04 Other | | 0.1014 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 48111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48111 -17.875003 -17.875003 -6.8635808 5.9128016 -8.3410931 -18.162451 -17.875003 0 48200 -17.875275 -17.875275 -0.028830034 -0.0024857636 -0.11542106 0.031416722 -17.875275 0 48300 -17.875277 -17.875277 -0.0055730089 -0.0018990707 -0.0060772141 -0.008742742 -17.875277 0 48400 -17.875277 -17.875277 -0.0048853022 -0.00573147 -0.004683076 -0.0042413604 -17.875277 0 48500 -17.875277 -17.875277 0.00050589177 0.00069273028 -0.00020378778 0.0010287328 -17.875277 0 48548 -17.875277 -17.875277 -2.7754112e-05 -3.1962112e-05 1.7327016e-05 -6.8627239e-05 -17.875277 0 Loop time of 1.06764 on 1 procs for 437 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 = -17.875002516 -17.8752769576 -17.8752769576 Force two-norm initial, final = 0.0897068 4.80027e-07 Force max component initial, final = 0.0770849 2.91278e-07 Final line search alpha, max atom move = 1 2.91278e-07 Iterations, force evaluations = 437 871 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0067 | 1.0067 | 1.0067 | 0.0 | 94.29 Neigh | 0.012807 | 0.012807 | 0.012807 | 0.0 | 1.20 Comm | 0.012237 | 0.012237 | 0.012237 | 0.0 | 1.15 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.05 Other | | 0.03532 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48548 -17.881319 -17.881319 -7.1555473 7.4693155 -10.01962 -18.916338 -17.881319 0 48600 -17.8816 -17.8816 -0.13380579 -0.064196075 0.13329754 -0.47051884 -17.8816 0 48700 -17.881612 -17.881612 -0.15858936 0.26158551 -0.60608567 -0.13126791 -17.881612 0 48800 -17.881615 -17.881615 -0.091444893 0.13431069 -0.24569744 -0.16294794 -17.881615 0 48900 -17.881616 -17.881616 -0.086422482 -0.19075475 0.048964783 -0.11747748 -17.881616 0 49000 -17.881618 -17.881618 -0.0042657246 0.0074985893 0.0095372828 -0.029833046 -17.881618 0 49100 -17.881618 -17.881618 -0.0021137605 0.019264728 0.024555621 -0.05016163 -17.881618 0 49200 -17.881619 -17.881619 0.0033901235 -0.011136348 0.01765256 0.0036541579 -17.881619 0 49300 -17.881619 -17.881619 -0.0020271371 0.0024483654 -0.0037310902 -0.0047986866 -17.881619 0 49400 -17.881619 -17.881619 9.2102804e-05 0.00013807099 -6.9276907e-05 0.00020751433 -17.881619 0 49500 -17.881619 -17.881619 -5.6695148e-05 -1.3511118e-05 -8.3298463e-05 -7.3275863e-05 -17.881619 0 49541 -17.881619 -17.881619 -1.2072133e-05 -1.7486038e-05 6.927261e-06 -2.5657622e-05 -17.881619 0 Loop time of 2.87458 on 1 procs for 993 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8813192644 -17.8816185508 -17.8816185508 Force two-norm initial, final = 0.097457 1.351e-07 Force max component initial, final = 0.0802655 1.08876e-07 Final line search alpha, max atom move = 1 1.08876e-07 Iterations, force evaluations = 993 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7245 | 2.7245 | 2.7245 | 0.0 | 94.78 Neigh | 0.026109 | 0.026109 | 0.026109 | 0.0 | 0.91 Comm | 0.026853 | 0.026853 | 0.026853 | 0.0 | 0.93 Output | 0.00021458 | 0.00021458 | 0.00021458 | 0.0 | 0.01 Modify | 0.0011988 | 0.0011988 | 0.0011988 | 0.0 | 0.04 Other | | 0.09567 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 30 Dangerous builds = 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 : 49541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49541 -17.886895 -17.886895 -6.2149725 9.1801856 -11.349116 -16.475987 -17.886895 0 49600 -17.887115 -17.887115 0.57320833 0.3713574 0.51061635 0.83765124 -17.887115 0 49700 -17.887125 -17.887125 -0.0077192358 0.35182601 -0.11047794 -0.26450578 -17.887125 0 49800 -17.887127 -17.887127 0.1236786 0.016006937 0.22566705 0.12936181 -17.887127 0 49900 -17.887128 -17.887128 0.016190934 0.014187153 0.0054991741 0.028886474 -17.887128 0 50000 -17.887128 -17.887128 0.056292612 0.064851803 0.010150261 0.093875772 -17.887128 0 50100 -17.887128 -17.887128 0.0046713508 0.031887291 -0.012765898 -0.0051073401 -17.887128 0 50200 -17.887128 -17.887128 -0.015209213 -0.031023613 -0.0054018406 -0.0092021859 -17.887128 0 50300 -17.887128 -17.887128 -0.00053736578 -0.00025805466 -0.00036696869 -0.00098707399 -17.887128 0 50385 -17.887128 -17.887128 -2.116095e-06 6.7201945e-05 7.9049906e-05 -0.00015260014 -17.887128 0 Loop time of 2.89356 on 1 procs for 844 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8868951474 -17.8871283012 -17.8871283012 Force two-norm initial, final = 0.0943796 8.90849e-07 Force max component initial, final = 0.0698952 6.47403e-07 Final line search alpha, max atom move = 1 6.47403e-07 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7063 | 2.7063 | 2.7063 | 0.0 | 93.53 Neigh | 0.01695 | 0.01695 | 0.01695 | 0.0 | 0.59 Comm | 0.030089 | 0.030089 | 0.030089 | 0.0 | 1.04 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.00 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.03 Other | | 0.1391 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 40 Dangerous builds = 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 : 50385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50385 -17.890251 -17.890251 -4.0218859 9.8399425 -12.071136 -9.8344642 -17.890251 0 50400 -17.890326 -17.890326 1.8320483 -0.65569687 0.61203459 5.5398072 -17.890326 0 50500 -17.890341 -17.890341 0.010783116 0.023728497 0.0036896482 0.0049312032 -17.890341 0 50600 -17.890341 -17.890341 0.044196342 0.044994799 0.035498068 0.052096157 -17.890341 0 50700 -17.890341 -17.890341 0.014619866 0.014990718 0.033819896 -0.0049510163 -17.890341 0 50800 -17.890341 -17.890341 -0.00067428608 -0.00023429895 -0.00089661871 -0.00089194058 -17.890341 0 50900 -17.890341 -17.890341 0.001201288 0.0010091979 0.0011719568 0.0014227092 -17.890341 0 51000 -17.890341 -17.890341 -0.00014234538 -0.00016409294 -9.1861855e-05 -0.00017108133 -17.890341 0 51051 -17.890341 -17.890341 1.8447998e-06 2.2591582e-06 -9.4676452e-07 4.2220056e-06 -17.890341 0 Loop time of 1.97578 on 1 procs for 666 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8902506017 -17.8903410681 -17.8903410681 Force two-norm initial, final = 0.0785547 4.21179e-08 Force max component initial, final = 0.0511992 1.79079e-08 Final line search alpha, max atom move = 1 1.79079e-08 Iterations, force evaluations = 666 1331 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8885 | 1.8885 | 1.8885 | 0.0 | 95.58 Neigh | 0.0055742 | 0.0055742 | 0.0055742 | 0.0 | 0.28 Comm | 0.015763 | 0.015763 | 0.015763 | 0.0 | 0.80 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.04 Other | | 0.06509 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51051 -17.88962 -17.88962 1.2162622 12.43971 -11.118496 2.3275721 -17.88962 0 51100 -17.889637 -17.889637 -0.12208109 -0.14389833 -0.16373429 -0.058610646 -17.889637 0 51200 -17.889637 -17.889637 0.021571596 -0.0046562441 0.0079696621 0.06140137 -17.889637 0 51300 -17.889637 -17.889637 0.0048562623 0.0079501063 0.007404049 -0.00078536837 -17.889637 0 51400 -17.889637 -17.889637 -0.00050549747 -0.00032805469 -0.00035017345 -0.00083826426 -17.889637 0 51500 -17.889637 -17.889637 5.9154359e-06 7.7180986e-05 4.2060546e-05 -0.00010149522 -17.889637 0 51600 -17.889637 -17.889637 3.1419942e-06 -1.2145221e-08 -3.0477472e-06 1.2485875e-05 -17.889637 0 51630 -17.889637 -17.889637 -1.8504337e-07 -1.0563877e-06 3.4969298e-06 -2.9956722e-06 -17.889637 0 Loop time of 1.69367 on 1 procs for 579 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 = -17.8896198575 -17.8896370066 -17.8896370066 Force two-norm initial, final = 0.0714695 2.00999e-08 Force max component initial, final = 0.0527563 1.48346e-08 Final line search alpha, max atom move = 1 1.48346e-08 Iterations, force evaluations = 579 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5793 | 1.5793 | 1.5793 | 0.0 | 93.25 Neigh | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 0.11 Comm | 0.034018 | 0.034018 | 0.034018 | 0.0 | 2.01 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.04 Other | | 0.07766 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51630 -17.883713 -17.883713 6.8491475 12.682834 -10.585424 18.450032 -17.883713 0 51700 -17.883978 -17.883978 -0.90525171 -1.0360147 0.00060699263 -1.6803474 -17.883978 0 51800 -17.88398 -17.88398 -0.032644044 -0.086642504 -0.010324492 -0.00096513471 -17.88398 0 51900 -17.88398 -17.88398 -0.049439436 -0.07288337 -0.056471821 -0.018963117 -17.88398 0 52000 -17.88398 -17.88398 -0.073820717 -0.10571852 -0.031332966 -0.084410661 -17.88398 0 52100 -17.88398 -17.88398 0.015878153 0.023944044 0.017922683 0.0057677318 -17.88398 0 52200 -17.88398 -17.88398 0.0010086736 0.0026071012 0.00024594465 0.00017297497 -17.88398 0 52300 -17.88398 -17.88398 -4.242191e-07 7.8042086e-05 -2.0293486e-05 -5.9021257e-05 -17.88398 0 52336 -17.88398 -17.88398 -9.7885107e-09 4.8972272e-07 2.4734075e-06 -2.9924958e-06 -17.88398 0 Loop time of 1.62647 on 1 procs for 706 steps with 116 atoms 88.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.883713201 -17.8839801485 -17.8839801485 Force two-norm initial, final = 0.106167 5.49635e-08 Force max component initial, final = 0.0782484 1.31375e-08 Final line search alpha, max atom move = 0.5 6.56875e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5212 | 1.5212 | 1.5212 | 0.0 | 93.53 Neigh | 0.0061579 | 0.0061579 | 0.0061579 | 0.0 | 0.38 Comm | 0.017701 | 0.017701 | 0.017701 | 0.0 | 1.09 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.05 Other | | 0.08039 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52336 -17.872646 -17.872646 13.463809 12.12134 -7.6918698 35.961956 -17.872646 0 52400 -17.873547 -17.873547 -0.081640298 -0.70974273 -0.022925871 0.48774771 -17.873547 0 52500 -17.873565 -17.873565 -0.072130683 -0.18139461 -0.17871166 0.14371422 -17.873565 0 52600 -17.873565 -17.873565 -0.0087750853 -0.051382105 0.022403187 0.0026536622 -17.873565 0 52700 -17.873565 -17.873565 0.0004110491 -0.00068980956 0.00048745394 0.0014355029 -17.873565 0 52800 -17.873565 -17.873565 0.00057897016 0.00058447791 0.0021015406 -0.00094910802 -17.873565 0 52900 -17.873565 -17.873565 -8.6851001e-06 -9.0489543e-06 -7.9423976e-06 -9.0639486e-06 -17.873565 0 52997 -17.873565 -17.873565 1.4329469e-08 4.486529e-08 -2.3206269e-08 2.1329386e-08 -17.873565 0 Loop time of 2.39131 on 1 procs for 661 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8726458079 -17.8735650373 -17.8735650373 Force two-norm initial, final = 0.166969 2.70169e-10 Force max component initial, final = 0.152547 1.9037e-10 Final line search alpha, max atom move = 1 1.9037e-10 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2416 | 2.2416 | 2.2416 | 0.0 | 93.74 Neigh | 0.039465 | 0.039465 | 0.039465 | 0.0 | 1.65 Comm | 0.061547 | 0.061547 | 0.061547 | 0.0 | 2.57 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.00 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.04 Other | | 0.04778 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 52997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52997 -17.858165 -17.858165 18.650981 10.895685 -5.9904845 51.047742 -17.858165 0 53000 -17.85828 -17.85828 10.264639 5.7834806 6.8350222 18.175414 -17.85828 0 53100 -17.859854 -17.859854 -0.23051688 0.42833214 -0.79843447 -0.3214483 -17.859854 0 53200 -17.859866 -17.859866 -0.036337802 -0.04795507 -0.054639049 -0.006419287 -17.859866 0 53300 -17.859867 -17.859867 -0.0042436892 -0.029567551 -0.036296284 0.053132767 -17.859867 0 53400 -17.859867 -17.859867 -0.0087073533 -0.012512699 -0.0048977027 -0.0087116578 -17.859867 0 53500 -17.859867 -17.859867 0.0058325958 0.0044381639 0.007618666 0.0054409574 -17.859867 0 53600 -17.859867 -17.859867 -0.0024612772 -0.00060935843 -0.0040763734 -0.0026980998 -17.859867 0 53674 -17.859867 -17.859867 0.0012262106 0.0013416148 0.0009372295 0.0013997875 -17.859867 0 Loop time of 2.00315 on 1 procs for 677 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 = -17.8581649828 -17.8598668378 -17.8598668378 Force two-norm initial, final = 0.226778 1.00004e-05 Force max component initial, final = 0.216619 5.93927e-06 Final line search alpha, max atom move = 1 5.93927e-06 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8181 | 1.8181 | 1.8181 | 0.0 | 90.76 Neigh | 0.072833 | 0.072833 | 0.072833 | 0.0 | 3.64 Comm | 0.04677 | 0.04677 | 0.04677 | 0.0 | 2.33 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.04 Other | | 0.06441 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 67 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 : 53674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53674 -17.842453 -17.842453 21.181989 7.1286351 -2.9958893 59.413221 -17.842453 0 53700 -17.844397 -17.844397 6.7822233 1.369211 11.66525 7.3122088 -17.844397 0 53800 -17.844651 -17.844651 0.010703533 0.031871779 -0.069400949 0.069639771 -17.844651 0 53900 -17.844654 -17.844654 0.022231962 0.036843605 0.023023244 0.0068290378 -17.844654 0 54000 -17.844654 -17.844654 0.00077290316 -0.0010148688 -0.01064482 0.013978398 -17.844654 0 54100 -17.844655 -17.844655 0.00047306073 -0.0013171725 0.0011143461 0.0016220086 -17.844655 0 54200 -17.844655 -17.844655 0.00046374923 0.0001401337 0.0006229246 0.00062818941 -17.844655 0 54300 -17.844655 -17.844655 7.6451387e-05 -3.0758344e-05 0.00012385357 0.00013625894 -17.844655 0 54400 -17.844655 -17.844655 -2.3498644e-08 -5.1632706e-08 6.2765122e-08 -8.1628348e-08 -17.844655 0 Loop time of 2.13838 on 1 procs for 726 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8424534286 -17.8446545034 -17.8446545034 Force two-norm initial, final = 0.258796 5.8953e-09 Force max component initial, final = 0.252249 1.26663e-09 Final line search alpha, max atom move = 0.5 6.33314e-10 Iterations, force evaluations = 726 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0055 | 2.0055 | 2.0055 | 0.0 | 93.78 Neigh | 0.024808 | 0.024808 | 0.024808 | 0.0 | 1.16 Comm | 0.01954 | 0.01954 | 0.01954 | 0.0 | 0.91 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.04 Other | | 0.08753 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 65 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 : 54400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54400 -17.827102 -17.827102 20.850402 3.479005 -1.8481017 60.920303 -17.827102 0 54500 -17.829385 -17.829385 -1.1956056 -1.5810656 -0.66104978 -1.3447012 -17.829385 0 54600 -17.829413 -17.829413 0.041699523 0.084390422 0.069246761 -0.028538615 -17.829413 0 54700 -17.829414 -17.829414 0.10750709 0.11820582 0.25353225 -0.049216804 -17.829414 0 54800 -17.829416 -17.829416 0.048411807 0.033345334 0.05433303 0.057557058 -17.829416 0 54900 -17.829416 -17.829416 9.8391356e-05 0.0013579017 -0.0057361074 0.0046733798 -17.829416 0 55000 -17.829416 -17.829416 -0.00073944438 -0.00085157014 -0.0015024438 0.00013568075 -17.829416 0 55100 -17.829416 -17.829416 -0.00090227533 -0.001259562 -0.00059512896 -0.00085213498 -17.829416 0 55148 -17.829416 -17.829416 1.1338023e-05 -3.9104748e-06 2.5401797e-05 1.2522747e-05 -17.829416 0 Loop time of 2.61876 on 1 procs for 748 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 = -17.8271017355 -17.8294157438 -17.8294157438 Force two-norm initial, final = 0.263864 2.841e-07 Force max component initial, final = 0.258805 1.07979e-07 Final line search alpha, max atom move = 1 1.07979e-07 Iterations, force evaluations = 748 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3882 | 2.3882 | 2.3882 | 0.0 | 91.20 Neigh | 0.051798 | 0.051798 | 0.051798 | 0.0 | 1.98 Comm | 0.033177 | 0.033177 | 0.033177 | 0.0 | 1.27 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00093842 | 0.00093842 | 0.00093842 | 0.0 | 0.04 Other | | 0.1445 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 83 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55148 -17.81305 -17.81305 18.65349 0.06644479 -1.9700524 57.864077 -17.81305 0 55200 -17.814976 -17.814976 -0.81456906 -1.1958896 -0.72073674 -0.52708088 -17.814976 0 55300 -17.815098 -17.815098 -0.11875516 0.59641314 -0.048670008 -0.9040086 -17.815098 0 55400 -17.815106 -17.815106 0.024602651 -0.042743324 0.12064075 -0.0040894693 -17.815106 0 55500 -17.815106 -17.815106 -0.0020984071 -0.010213201 0.0089578773 -0.0050398979 -17.815106 0 55600 -17.815106 -17.815106 -0.018784241 -0.01644412 -0.013750791 -0.026157811 -17.815106 0 55700 -17.815106 -17.815106 -0.012996212 -0.0050865207 -0.0041959074 -0.029706207 -17.815106 0 55800 -17.815106 -17.815106 -0.0049824745 -0.00040489653 -0.00053680371 -0.014005723 -17.815106 0 55900 -17.815106 -17.815106 0.0072565223 0.0027317252 0.011147629 0.0078902129 -17.815106 0 56000 -17.815106 -17.815106 0.00055816531 0.0013076166 0.00053962214 -0.00017274278 -17.815106 0 56100 -17.815106 -17.815106 -0.00019197829 0.00019073196 -0.00096576319 0.00019909635 -17.815106 0 56200 -17.815106 -17.815106 7.0973083e-06 0.00010035213 -3.6049625e-05 -4.3010579e-05 -17.815106 0 56210 -17.815106 -17.815106 -4.4299373e-08 -8.2388657e-06 9.3847689e-06 -1.2788013e-06 -17.815106 0 Loop time of 2.6989 on 1 procs for 1062 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8130500946 -17.8151058368 -17.8151058368 Force two-norm initial, final = 0.250388 1.06406e-07 Force max component initial, final = 0.245981 3.99165e-08 Final line search alpha, max atom move = 0.5 1.99583e-08 Iterations, force evaluations = 1062 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4804 | 2.4804 | 2.4804 | 0.0 | 91.90 Neigh | 0.089467 | 0.089467 | 0.089467 | 0.0 | 3.31 Comm | 0.02769 | 0.02769 | 0.02769 | 0.0 | 1.03 Output | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.01 Modify | 0.001296 | 0.001296 | 0.001296 | 0.0 | 0.05 Other | | 0.09982 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 81 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56210 -17.800583 -17.800583 17.583244 -0.12146261 -1.0410781 53.912274 -17.800583 0 56300 -17.802345 -17.802345 0.99151962 3.0088127 -0.029666138 -0.0045876578 -17.802345 0 56400 -17.802365 -17.802365 -0.11669309 -0.13460309 -0.086544988 -0.1289312 -17.802365 0 56500 -17.802366 -17.802366 0.012172603 0.028582012 0.013113033 -0.0051772379 -17.802366 0 56600 -17.802366 -17.802366 -0.014966117 -0.00937898 -0.021511362 -0.01400801 -17.802366 0 56700 -17.802366 -17.802366 -0.0008993131 -0.0015833274 -0.0011081423 -6.469604e-06 -17.802366 0 56800 -17.802366 -17.802366 -0.0011692977 -0.0010638577 -0.0010746416 -0.0013693938 -17.802366 0 56819 -17.802366 -17.802366 -0.0012404628 -0.0011230867 -0.0015239442 -0.0010743575 -17.802366 0 Loop time of 1.83119 on 1 procs for 609 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 = -17.8005832911 -17.8023658424 -17.8023658424 Force two-norm initial, final = 0.233218 9.44296e-06 Force max component initial, final = 0.229318 6.48573e-06 Final line search alpha, max atom move = 1 6.48573e-06 Iterations, force evaluations = 609 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6476 | 1.6476 | 1.6476 | 0.0 | 89.97 Neigh | 0.053061 | 0.053061 | 0.053061 | 0.0 | 2.90 Comm | 0.032701 | 0.032701 | 0.032701 | 0.0 | 1.79 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.04 Other | | 0.09702 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 73 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56819 -17.789812 -17.789812 15.035371 -2.0970626 -0.71472711 47.917902 -17.789812 0 56900 -17.79119 -17.79119 1.2137245 -0.41850876 1.2260072 2.8336752 -17.79119 0 57000 -17.791213 -17.791213 -0.049792264 0.0022560755 -0.072360596 -0.079272272 -17.791213 0 57100 -17.791214 -17.791214 0.012378007 -0.056270641 0.038610188 0.054794472 -17.791214 0 57200 -17.791214 -17.791214 0.00064095078 -0.0021315742 0.0027325306 0.0013218958 -17.791214 0 57300 -17.791214 -17.791214 2.6864638e-05 -0.00047937656 0.0011879935 -0.00062802303 -17.791214 0 57400 -17.791214 -17.791214 4.6848897e-05 0.00016968613 -3.6461246e-05 7.3218039e-06 -17.791214 0 57500 -17.791214 -17.791214 4.5126398e-06 2.3037627e-05 -2.8619999e-05 1.9120291e-05 -17.791214 0 57600 -17.791214 -17.791214 -1.6386685e-05 -1.3696189e-06 -3.8443639e-05 -9.3467959e-06 -17.791214 0 57634 -17.791214 -17.791214 -8.57751e-07 3.8774528e-06 -7.4700226e-06 1.0193168e-06 -17.791214 0 Loop time of 2.76998 on 1 procs for 815 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 = -17.7898122455 -17.791213903 -17.791213903 Force two-norm initial, final = 0.207498 3.6692e-08 Force max component initial, final = 0.203945 3.18082e-08 Final line search alpha, max atom move = 1 3.18082e-08 Iterations, force evaluations = 815 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5877 | 2.5877 | 2.5877 | 0.0 | 93.42 Neigh | 0.018336 | 0.018336 | 0.018336 | 0.0 | 0.66 Comm | 0.032299 | 0.032299 | 0.032299 | 0.0 | 1.17 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00087786 | 0.00087786 | 0.00087786 | 0.0 | 0.03 Other | | 0.1305 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57634 -17.780581 -17.780581 13.574451 -1.8923988 -0.12482938 42.740581 -17.780581 0 57700 -17.781643 -17.781643 1.9322715 2.8643917 5.5156887 -2.5832661 -17.781643 0 57800 -17.781676 -17.781676 -0.075471643 -0.12398382 -0.034294023 -0.068137081 -17.781676 0 57900 -17.781676 -17.781676 0.021956133 0.028831148 0.03862034 -0.0015830901 -17.781676 0 57998 -17.781676 -17.781676 -5.0375109e-05 -0.00063243977 0.00032747663 0.00015383782 -17.781676 0 Loop time of 1.33674 on 1 procs for 364 steps with 116 atoms 53.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7805809512 -17.7816763154 -17.7816763154 Force two-norm initial, final = 0.184986 3.38337e-06 Force max component initial, final = 0.182005 2.69464e-06 Final line search alpha, max atom move = 1 2.69464e-06 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.219 | 1.219 | 1.219 | 0.0 | 91.19 Neigh | 0.041729 | 0.041729 | 0.041729 | 0.0 | 3.12 Comm | 0.026238 | 0.026238 | 0.026238 | 0.0 | 1.96 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.03 Other | | 0.04937 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 57998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57998 -17.772903 -17.772903 11.358886 -2.0918561 -0.014252343 36.182768 -17.772903 0 58000 -17.772949 -17.772949 -0.54886859 0.97953111 1.0785156 -3.7046525 -17.772949 0 58100 -17.773691 -17.773691 0.017721428 -0.0016866924 -0.0036555236 0.0585065 -17.773691 0 58200 -17.773695 -17.773695 -0.035161096 -0.55172135 0.30418592 0.14205215 -17.773695 0 58300 -17.773695 -17.773695 0.0088546908 0.0099126826 -0.0043371584 0.020988548 -17.773695 0 58400 -17.773695 -17.773695 -0.0032865363 -0.0045179104 -0.0014416161 -0.0039000823 -17.773695 0 58500 -17.773695 -17.773695 -0.00073099314 0.0033490141 -0.0039088135 -0.00163318 -17.773695 0 58600 -17.773695 -17.773695 0.0031172388 0.0039930979 0.0029944405 0.002364178 -17.773695 0 58700 -17.773695 -17.773695 -0.00013287927 -0.00019708865 9.073727e-07 -0.00020245655 -17.773695 0 58710 -17.773695 -17.773695 1.0514231e-05 1.0745737e-05 7.8706433e-06 1.2926314e-05 -17.773695 0 Loop time of 1.76133 on 1 procs for 712 steps with 116 atoms 77.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7729032008 -17.7736953955 -17.7736953955 Force two-norm initial, final = 0.156726 7.88392e-07 Force max component initial, final = 0.154155 1.54139e-07 Final line search alpha, max atom move = 0.5 7.70696e-08 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6763 | 1.6763 | 1.6763 | 0.0 | 95.17 Neigh | 0.015625 | 0.015625 | 0.015625 | 0.0 | 0.89 Comm | 0.017304 | 0.017304 | 0.017304 | 0.0 | 0.98 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00075626 | 0.00075626 | 0.00075626 | 0.0 | 0.04 Other | | 0.05117 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 58710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58710 -17.766651 -17.766651 9.2399447 -2.0286413 0.034294736 29.714181 -17.766651 0 58800 -17.767178 -17.767178 0.27418685 -0.40127102 1.2915574 -0.067725863 -17.767178 0 58900 -17.767192 -17.767192 -0.0030095568 -0.055062034 -0.08985862 0.13589198 -17.767192 0 59000 -17.767192 -17.767192 0.045436057 0.020988788 0.072738485 0.0425809 -17.767192 0 59100 -17.767192 -17.767192 -0.022795435 -0.049570059 0.011902072 -0.030718317 -17.767192 0 59200 -17.767192 -17.767192 0.00026675158 8.515063e-05 0.00081074501 -9.5640894e-05 -17.767192 0 59300 -17.767192 -17.767192 0.00093044164 0.0004620579 0.00057217409 0.0017570929 -17.767192 0 59319 -17.767192 -17.767192 -0.00015271596 -0.000164173 -0.00017567586 -0.00011829901 -17.767192 0 Loop time of 2.29844 on 1 procs for 609 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 = -17.7666513216 -17.7671919973 -17.7671919973 Force two-norm initial, final = 0.128805 1.24157e-06 Force max component initial, final = 0.12665 7.49018e-07 Final line search alpha, max atom move = 1 7.49018e-07 Iterations, force evaluations = 609 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1524 | 2.1524 | 2.1524 | 0.0 | 93.65 Neigh | 0.011647 | 0.011647 | 0.011647 | 0.0 | 0.51 Comm | 0.015189 | 0.015189 | 0.015189 | 0.0 | 0.66 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.03 Other | | 0.1183 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59319 -17.761738 -17.761738 7.2376495 -1.7858925 0.047326963 23.451514 -17.761738 0 59400 -17.762077 -17.762077 -0.4417872 0.67717335 -0.57868293 -1.423852 -17.762077 0 59500 -17.762079 -17.762079 -0.025794894 -0.050538331 0.021610752 -0.048457102 -17.762079 0 59600 -17.762079 -17.762079 -0.013164143 0.018537278 -0.032637579 -0.025392127 -17.762079 0 59700 -17.76208 -17.76208 0.0045814587 0.0090842529 0.0078031245 -0.0031430012 -17.76208 0 59800 -17.76208 -17.76208 9.9283472e-05 0.00010002779 8.0633285e-05 0.00011718934 -17.76208 0 59847 -17.76208 -17.76208 -6.5366705e-05 -0.00011251025 1.4259542e-05 -9.7849409e-05 -17.76208 0 Loop time of 1.10447 on 1 procs for 528 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 = -17.7617381885 -17.7620796481 -17.7620796481 Force two-norm initial, final = 0.101725 9.97667e-07 Force max component initial, final = 0.0999923 4.7987e-07 Final line search alpha, max atom move = 1 4.7987e-07 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0419 | 1.0419 | 1.0419 | 0.0 | 94.33 Neigh | 0.0091124 | 0.0091124 | 0.0091124 | 0.0 | 0.83 Comm | 0.013049 | 0.013049 | 0.013049 | 0.0 | 1.18 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00066924 | 0.00066924 | 0.00066924 | 0.0 | 0.06 Other | | 0.03967 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 59847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59847 -17.758088 -17.758088 5.3505951 -1.4240644 0.04053334 17.435316 -17.758088 0 59900 -17.75827 -17.75827 -0.27737505 -0.70564651 0.059367674 -0.1858463 -17.75827 0 60000 -17.758279 -17.758279 -0.083704953 -0.072260225 -0.036500906 -0.14235373 -17.758279 0 60100 -17.75828 -17.75828 0.033840587 0.062375469 0.0086919131 0.030454378 -17.75828 0 60200 -17.75828 -17.75828 0.0030249446 -0.12001049 0.18094267 -0.051857348 -17.75828 0 60300 -17.75828 -17.75828 0.0057441848 0.0054627342 0.0059761918 0.0057936284 -17.75828 0 60400 -17.75828 -17.75828 0.0003030111 0.00025200161 -0.00032076265 0.00097779433 -17.75828 0 60500 -17.75828 -17.75828 -5.1366436e-05 6.7570911e-06 -0.00027400601 0.00011314961 -17.75828 0 60600 -17.75828 -17.75828 5.4972293e-06 1.5692735e-05 1.8277644e-06 -1.0288116e-06 -17.75828 0 60622 -17.75828 -17.75828 2.2896939e-05 4.0701612e-05 3.733147e-05 -9.3422668e-06 -17.75828 0 Loop time of 2.22774 on 1 procs for 775 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7580879619 -17.7582795921 -17.7582795921 Force two-norm initial, final = 0.0756679 2.41194e-07 Force max component initial, final = 0.074362 1.73634e-07 Final line search alpha, max atom move = 1 1.73634e-07 Iterations, force evaluations = 775 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1118 | 2.1118 | 2.1118 | 0.0 | 94.79 Neigh | 0.0083785 | 0.0083785 | 0.0083785 | 0.0 | 0.38 Comm | 0.028568 | 0.028568 | 0.028568 | 0.0 | 1.28 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.04 Other | | 0.07795 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 60622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60622 -17.755641 -17.755641 3.565562 -0.98952806 0.022529655 11.663684 -17.755641 0 60700 -17.755728 -17.755728 -0.24502074 0.041998479 -0.3556589 -0.42140181 -17.755728 0 60800 -17.755728 -17.755728 0.02070958 0.0026266072 0.011311153 0.04819098 -17.755728 0 60900 -17.755728 -17.755728 0.038755269 0.043004428 0.02426359 0.048997789 -17.755728 0 61000 -17.755728 -17.755728 0.037252208 0.044511784 -0.0069092486 0.07415409 -17.755728 0 61100 -17.755728 -17.755728 0.0038386394 0.0070100181 0.0019698466 0.0025360536 -17.755728 0 61200 -17.755728 -17.755728 0.001103468 0.00034700443 0.0022381613 0.00072523824 -17.755728 0 61249 -17.755728 -17.755728 -0.0001134148 4.7501868e-05 -0.00013634014 -0.00025140612 -17.755728 0 Loop time of 1.86576 on 1 procs for 627 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 = -17.7556411833 -17.7557283449 -17.7557283449 Force two-norm initial, final = 0.0506361 2.15329e-06 Force max component initial, final = 0.0497568 1.07249e-06 Final line search alpha, max atom move = 1 1.07249e-06 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7682 | 1.7682 | 1.7682 | 0.0 | 94.77 Neigh | 0.0071383 | 0.0071383 | 0.0071383 | 0.0 | 0.38 Comm | 0.015104 | 0.015104 | 0.015104 | 0.0 | 0.81 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.04 Other | | 0.0745 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61249 -17.754357 -17.754357 1.8645768 -0.51783452 -0.0013181929 6.1128831 -17.754357 0 61300 -17.754379 -17.754379 0.099895108 0.088089327 0.10969087 0.10190512 -17.754379 0 61400 -17.75438 -17.75438 0.10797921 0.14268985 0.121861 0.059386776 -17.75438 0 61500 -17.75438 -17.75438 0.077089727 0.12349824 0.018879891 0.088891048 -17.75438 0 61600 -17.75438 -17.75438 0.082256226 0.084925432 0.088061051 0.073782195 -17.75438 0 61700 -17.754381 -17.754381 -0.0028707204 -0.014989348 -0.0011911238 0.0075683111 -17.754381 0 61800 -17.754381 -17.754381 -0.0021216092 -0.0011168787 -0.001842887 -0.0034050619 -17.754381 0 61900 -17.754381 -17.754381 0.00045244027 -9.0017271e-05 0.00054217158 0.0009051665 -17.754381 0 62000 -17.754381 -17.754381 2.1177321e-05 1.9059326e-05 2.277646e-05 2.1696176e-05 -17.754381 0 62040 -17.754381 -17.754381 9.642718e-06 8.4746949e-06 1.2805723e-05 7.6477358e-06 -17.754381 0 Loop time of 1.89504 on 1 procs for 791 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 = -17.7543569039 -17.7543812629 -17.7543812629 Force two-norm initial, final = 0.0265393 7.73139e-08 Force max component initial, final = 0.0260812 5.46408e-08 Final line search alpha, max atom move = 1 5.46408e-08 Iterations, force evaluations = 791 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7828 | 1.7828 | 1.7828 | 0.0 | 94.08 Neigh | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.11 Comm | 0.018751 | 0.018751 | 0.018751 | 0.0 | 0.99 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00093675 | 0.00093675 | 0.00093675 | 0.0 | 0.05 Other | | 0.09029 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62040 -17.754214 -17.754214 0.22873461 -0.036798688 -0.027233173 0.75023568 -17.754214 0 62100 -17.754214 -17.754214 0.0023036646 0.010976127 0.015492846 -0.019557979 -17.754214 0 62200 -17.754214 -17.754214 -0.00048103142 -9.8226512e-05 -0.0011224195 -0.00022244828 -17.754214 0 62300 -17.754214 -17.754214 0.00032083527 -0.0004249357 0.0027037509 -0.0013163094 -17.754214 0 62338 -17.754214 -17.754214 -0.00017324016 -0.00015131318 -0.00012849025 -0.00023991705 -17.754214 0 Loop time of 0.815852 on 1 procs for 298 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 = -17.7542137197 -17.7542140931 -17.7542140931 Force two-norm initial, final = 0.00325184 1.50962e-06 Force max component initial, final = 0.00320121 1.02371e-06 Final line search alpha, max atom move = 1 1.02371e-06 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78053 | 0.78053 | 0.78053 | 0.0 | 95.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.006747 | 0.006747 | 0.006747 | 0.0 | 0.83 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.04 Other | | 0.02818 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62338 -17.75521 -17.75521 -1.3618615 0.4300636 -0.053624912 -4.4620232 -17.75521 0 62400 -17.755223 -17.755223 -0.012149602 -0.0072385187 -0.036213793 0.007003506 -17.755223 0 62500 -17.755224 -17.755224 0.0082930907 0.0068072569 0.032415465 -0.01434345 -17.755224 0 62600 -17.755224 -17.755224 0.00030213346 0.0020283985 0.00018286282 -0.001304861 -17.755224 0 62700 -17.755224 -17.755224 -3.9978568e-06 3.8597878e-06 -1.1524864e-05 -4.3284945e-06 -17.755224 0 62731 -17.755224 -17.755224 -9.7447869e-08 3.3768041e-07 -1.9451476e-07 -4.3550927e-07 -17.755224 0 Loop time of 1.26211 on 1 procs for 393 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7552100797 -17.7552235402 -17.7552235402 Force two-norm initial, final = 0.0193938 3.45622e-08 Force max component initial, final = 0.0190393 7.78421e-09 Final line search alpha, max atom move = 0.5 3.89211e-09 Iterations, force evaluations = 393 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2226 | 1.2226 | 1.2226 | 0.0 | 96.87 Neigh | 0.0018017 | 0.0018017 | 0.0018017 | 0.0 | 0.14 Comm | 0.0093596 | 0.0093596 | 0.0093596 | 0.0 | 0.74 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.04 Other | | 0.02784 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62731 -17.757364 -17.757364 -2.9249757 0.86184773 -0.077973677 -9.5588012 -17.757364 0 62800 -17.757426 -17.757426 0.40887085 0.51112138 1.7517847 -1.0362936 -17.757426 0 62900 -17.757427 -17.757427 -0.0062511728 -0.011193823 -0.0060239763 -0.0015357195 -17.757427 0 63000 -17.757427 -17.757427 -0.0052341378 0.020044684 -0.03399971 -0.0017473874 -17.757427 0 63100 -17.757427 -17.757427 0.00049940547 0.00065457358 0.00090274829 -5.9105463e-05 -17.757427 0 63200 -17.757427 -17.757427 0.00043499429 -0.00031426217 0.00093178629 0.00068745875 -17.757427 0 63236 -17.757427 -17.757427 6.2448026e-05 0.00010733797 -0.00029970359 0.00037970969 -17.757427 0 Loop time of 1.51709 on 1 procs for 505 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 = -17.7573643537 -17.7574273148 -17.7574273148 Force two-norm initial, final = 0.0415209 2.11767e-06 Force max component initial, final = 0.0407847 1.62011e-06 Final line search alpha, max atom move = 1 1.62011e-06 Iterations, force evaluations = 505 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4516 | 1.4516 | 1.4516 | 0.0 | 95.68 Neigh | 0.0032847 | 0.0032847 | 0.0032847 | 0.0 | 0.22 Comm | 0.01325 | 0.01325 | 0.01325 | 0.0 | 0.87 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.01 Modify | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.04 Other | | 0.04824 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63236 -17.760714 -17.760714 -4.4778424 1.2368204 -0.098530881 -14.571817 -17.760714 0 63300 -17.760856 -17.760856 -0.11802351 -0.036600592 0.25059784 -0.56806778 -17.760856 0 63400 -17.760861 -17.760861 0.12051283 -0.027835359 0.14058413 0.24878973 -17.760861 0 63500 -17.760864 -17.760864 -0.0090797038 -0.016153585 -0.0068151313 -0.0042703953 -17.760864 0 63600 -17.760864 -17.760864 6.3447648e-05 -0.00052886503 0.00075248515 -3.3277172e-05 -17.760864 0 63700 -17.760864 -17.760864 -0.00012654998 -0.000128397 -0.00022190709 -2.9345837e-05 -17.760864 0 63740 -17.760864 -17.760864 -1.9458289e-05 -2.8254688e-05 -5.5894682e-05 2.5774502e-05 -17.760864 0 Loop time of 1.08409 on 1 procs for 504 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 = -17.7607144554 -17.7608637144 -17.7608637144 Force two-norm initial, final = 0.0632646 3.48006e-07 Force max component initial, final = 0.0621658 2.38413e-07 Final line search alpha, max atom move = 1 2.38413e-07 Iterations, force evaluations = 504 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99735 | 0.99735 | 0.99735 | 0.0 | 92.00 Neigh | 0.032961 | 0.032961 | 0.032961 | 0.0 | 3.04 Comm | 0.013511 | 0.013511 | 0.013511 | 0.0 | 1.25 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.05 Other | | 0.03961 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 22 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63740 -17.765317 -17.765317 -6.0347046 1.5312998 -0.11057049 -19.524843 -17.765317 0 63800 -17.765583 -17.765583 -0.43078821 -0.28859882 -0.87958154 -0.12418426 -17.765583 0 63900 -17.76559 -17.76559 -0.0054375059 -0.0057712956 -0.0087786278 -0.0017625942 -17.76559 0 64000 -17.76559 -17.76559 0.0020389134 0.0046711459 0.003015314 -0.0015697198 -17.76559 0 64100 -17.76559 -17.76559 0.008902021 0.0086196409 0.0084451161 0.009641306 -17.76559 0 64200 -17.76559 -17.76559 -0.0004192647 -0.00011400456 -0.00011743744 -0.0010263521 -17.76559 0 64300 -17.76559 -17.76559 2.1092137e-05 3.6778803e-06 3.2662255e-06 5.6332304e-05 -17.76559 0 64400 -17.76559 -17.76559 -1.7783096e-06 -7.1808804e-07 -7.1641084e-07 -3.9004299e-06 -17.76559 0 64500 -17.76559 -17.76559 -4.5640866e-06 -5.8601814e-06 -4.2223815e-06 -3.6096968e-06 -17.76559 0 64551 -17.76559 -17.76559 2.0233788e-06 1.6123134e-06 1.9696779e-06 2.4881452e-06 -17.76559 0 Loop time of 2.09047 on 1 procs for 811 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 = -17.7653168558 -17.7655904 -17.7655904 Force two-norm initial, final = 0.0847192 1.51892e-08 Force max component initial, final = 0.0832797 1.06127e-08 Final line search alpha, max atom move = 1 1.06127e-08 Iterations, force evaluations = 811 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9881 | 1.9881 | 1.9881 | 0.0 | 95.10 Neigh | 0.015481 | 0.015481 | 0.015481 | 0.0 | 0.74 Comm | 0.021768 | 0.021768 | 0.021768 | 0.0 | 1.04 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.05 Other | | 0.06402 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 64551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64551 -17.771244 -17.771244 -7.6053998 1.7178997 -0.10865075 -24.425448 -17.771244 0 64600 -17.771629 -17.771629 -0.43288849 2.2920668 -0.83658257 -2.7541497 -17.771629 0 64700 -17.77168 -17.77168 -0.033458266 0.028462272 -0.088015897 -0.040821175 -17.77168 0 64800 -17.771681 -17.771681 0.090960312 0.019040477 0.25779432 -0.003953859 -17.771681 0 64900 -17.771681 -17.771681 0.0028373199 0.0087849571 -0.035566206 0.035293209 -17.771681 0 65000 -17.771682 -17.771682 -8.7620581e-05 -0.0033020022 -8.6877195e-05 0.0031260176 -17.771682 0 65100 -17.771682 -17.771682 -0.00010922858 -0.00035185687 -0.00021040158 0.00023457272 -17.771682 0 65200 -17.771682 -17.771682 -1.4005487e-05 -8.3314746e-06 -2.4575457e-05 -9.1095306e-06 -17.771682 0 65250 -17.771682 -17.771682 -2.0740986e-05 -3.108081e-05 -5.5501635e-05 2.4359486e-05 -17.771682 0 Loop time of 2.1913 on 1 procs for 699 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7712441889 -17.7716815201 -17.7716815201 Force two-norm initial, final = 0.105912 2.91665e-07 Force max component initial, final = 0.104154 2.36597e-07 Final line search alpha, max atom move = 1 2.36597e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0592 | 2.0592 | 2.0592 | 0.0 | 93.97 Neigh | 0.029808 | 0.029808 | 0.029808 | 0.0 | 1.36 Comm | 0.03524 | 0.03524 | 0.03524 | 0.0 | 1.61 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00090432 | 0.00090432 | 0.00090432 | 0.0 | 0.04 Other | | 0.06599 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 65250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65250 -17.778602 -17.778602 -8.4551025 2.7603022 0.014670128 -28.14028 -17.778602 0 65300 -17.779193 -17.779193 2.6223477 -2.3761923 3.7032471 6.5399884 -17.779193 0 65400 -17.779221 -17.779221 0.068330122 -0.019434225 0.1339005 0.090524091 -17.779221 0 65500 -17.779221 -17.779221 -0.022533393 -0.078136137 -0.13467218 0.14520814 -17.779221 0 65600 -17.779221 -17.779221 0.022655384 -0.027731054 -0.019181048 0.11487825 -17.779221 0 65700 -17.779222 -17.779222 -0.0026212061 -0.0046412033 -0.0012040334 -0.0020183816 -17.779222 0 65800 -17.779222 -17.779222 -0.0019255604 -0.00064183949 -0.0026962422 -0.0024385996 -17.779222 0 65900 -17.779222 -17.779222 -0.0009584897 6.2100379e-05 -0.0028950918 -4.2477641e-05 -17.779222 0 66000 -17.779222 -17.779222 -4.6093342e-05 0.00010130305 -0.00017790565 -6.1677421e-05 -17.779222 0 66100 -17.779222 -17.779222 -2.1846075e-05 3.4774857e-05 -0.00010282899 2.5159069e-06 -17.779222 0 66200 -17.779222 -17.779222 5.5408883e-05 4.5285366e-05 8.6970652e-06 0.00011224422 -17.779222 0 66245 -17.779222 -17.779222 6.1762976e-06 1.0721488e-05 2.935748e-06 4.8716565e-06 -17.779222 0 Loop time of 2.75546 on 1 procs for 995 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 = -17.7786021641 -17.7792215286 -17.7792215286 Force two-norm initial, final = 0.122384 5.61642e-08 Force max component initial, final = 0.119954 4.56823e-08 Final line search alpha, max atom move = 1 4.56823e-08 Iterations, force evaluations = 995 1989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6178 | 2.6178 | 2.6178 | 0.0 | 95.00 Neigh | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.75 Comm | 0.026615 | 0.026615 | 0.026615 | 0.0 | 0.97 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0011284 | 0.0011284 | 0.0011284 | 0.0 | 0.04 Other | | 0.08908 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 66245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66245 -17.78755 -17.78755 -9.3574574 3.6170644 0.15716287 -31.846599 -17.78755 0 66300 -17.788329 -17.788329 0.10751709 -0.069655524 0.052513725 0.33969306 -17.788329 0 66400 -17.788379 -17.788379 0.11016576 -0.025114611 0.19468618 0.16092571 -17.788379 0 66500 -17.788379 -17.788379 -0.07842383 -0.066019317 -0.10772773 -0.061524446 -17.788379 0 66600 -17.788379 -17.788379 0.002476614 0.0036271798 0.0027732203 0.0010294421 -17.788379 0 66700 -17.788379 -17.788379 -0.01076659 -0.0090900532 -0.015159443 -0.0080502747 -17.788379 0 66761 -17.788379 -17.788379 -6.2052505e-05 -4.6335255e-05 6.0208116e-05 -0.00020003038 -17.788379 0 Loop time of 2.06751 on 1 procs for 516 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7875499694 -17.7883787887 -17.7883787887 Force two-norm initial, final = 0.138792 1.23421e-06 Force max component initial, final = 0.135698 8.52351e-07 Final line search alpha, max atom move = 1 8.52351e-07 Iterations, force evaluations = 516 1031 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9619 | 1.9619 | 1.9619 | 0.0 | 94.89 Neigh | 0.048908 | 0.048908 | 0.048908 | 0.0 | 2.37 Comm | 0.014516 | 0.014516 | 0.014516 | 0.0 | 0.70 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.03 Other | | 0.04133 | | | 2.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 66761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66761 -17.797992 -17.797992 -12.374002 1.1511995 0.10594395 -38.379148 -17.797992 0 66800 -17.79906 -17.79906 0.15046433 -2.7454055 2.180913 1.0158854 -17.79906 0 66900 -17.799135 -17.799135 0.47582937 -0.072733656 1.522646 -0.022424213 -17.799135 0 67000 -17.799142 -17.799142 -0.3088195 -0.58013942 -0.40686634 0.060547257 -17.799142 0 67100 -17.799145 -17.799145 0.14415654 0.2453273 -0.22689172 0.41403403 -17.799145 0 67200 -17.799151 -17.799151 -0.043784349 -0.16642461 0.078518738 -0.043447174 -17.799151 0 67300 -17.799151 -17.799151 0.00093517912 0.011561204 0.0045583248 -0.013313992 -17.799151 0 67400 -17.799151 -17.799151 -0.0021209836 -0.015178739 -0.0037523678 0.012568155 -17.799151 0 67500 -17.799151 -17.799151 -0.0081002718 -0.0061639256 -0.018284957 0.00014806744 -17.799151 0 67600 -17.799151 -17.799151 2.3119694e-05 0.00015515308 6.7718714e-06 -9.2565868e-05 -17.799151 0 67665 -17.799151 -17.799151 -8.8626794e-05 -0.00011942053 -0.00017641853 2.9958675e-05 -17.799151 0 Loop time of 2.83208 on 1 procs for 904 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 = -17.797992209 -17.7991508868 -17.7991508868 Force two-norm initial, final = 0.166025 1.27146e-06 Force max component initial, final = 0.163464 7.51042e-07 Final line search alpha, max atom move = 1 7.51042e-07 Iterations, force evaluations = 904 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6787 | 2.6787 | 2.6787 | 0.0 | 94.58 Neigh | 0.023826 | 0.023826 | 0.023826 | 0.0 | 0.84 Comm | 0.031996 | 0.031996 | 0.031996 | 0.0 | 1.13 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0011926 | 0.0011926 | 0.0011926 | 0.0 | 0.04 Other | | 0.09619 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 67665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67665 -17.810093 -17.810093 -15.374427 -1.6796742 0.16608739 -44.609695 -17.810093 0 67700 -17.811492 -17.811492 -1.8848307 -3.8744298 0.13640791 -1.9164702 -17.811492 0 67800 -17.811616 -17.811616 -0.15984271 0.0087200499 -0.46118233 -0.02706585 -17.811616 0 67900 -17.811619 -17.811619 -0.10029349 -0.019898033 -0.10272646 -0.17825598 -17.811619 0 68000 -17.81162 -17.81162 0.00011448091 0.13327864 -0.086777948 -0.046157254 -17.81162 0 68100 -17.811621 -17.811621 -0.0099653145 -0.010992602 -0.00084759586 -0.018055746 -17.811621 0 68200 -17.811621 -17.811621 -0.0078587229 -0.0068112273 -0.020211043 0.0034461018 -17.811621 0 68300 -17.811621 -17.811621 0.011654944 0.0076492482 0.013009928 0.014305657 -17.811621 0 68400 -17.811621 -17.811621 0.0035440525 0.0076032275 0.00048429594 0.002544634 -17.811621 0 68500 -17.811621 -17.811621 1.7739806e-05 -1.5777425e-06 2.1065384e-05 3.3731777e-05 -17.811621 0 68577 -17.811621 -17.811621 6.9304722e-06 5.0146842e-06 -2.7194134e-05 4.2970866e-05 -17.811621 0 Loop time of 2.9454 on 1 procs for 912 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 = -17.8100934036 -17.8116211406 -17.8116211406 Force two-norm initial, final = 0.192794 2.18007e-07 Force max component initial, final = 0.189899 1.82924e-07 Final line search alpha, max atom move = 1 1.82924e-07 Iterations, force evaluations = 912 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7644 | 2.7644 | 2.7644 | 0.0 | 93.85 Neigh | 0.029541 | 0.029541 | 0.029541 | 0.0 | 1.00 Comm | 0.024703 | 0.024703 | 0.024703 | 0.0 | 0.84 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010912 | 0.0010912 | 0.0010912 | 0.0 | 0.04 Other | | 0.1255 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 73 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68577 -17.82407 -17.82407 -15.356245 -1.1135644 1.021979 -45.977151 -17.82407 0 68600 -17.825591 -17.825591 -0.21057495 0.20901743 0.1887759 -1.0295182 -17.825591 0 68700 -17.825788 -17.825788 -0.10840248 -0.45998586 0.32048956 -0.18571115 -17.825788 0 68800 -17.8258 -17.8258 0.022175302 0.017064155 0.049753514 -0.00029176104 -17.8258 0 68900 -17.825801 -17.825801 0.16143267 0.20199959 0.099602536 0.18269589 -17.825801 0 69000 -17.825801 -17.825801 0.00089160009 0.00049253129 0.00095946525 0.0012228037 -17.825801 0 69100 -17.825801 -17.825801 0.0027988581 0.00029302813 0.0030490316 0.0050545145 -17.825801 0 69200 -17.825801 -17.825801 -0.0024152115 -0.0020385938 -0.0025277171 -0.0026793237 -17.825801 0 69262 -17.825801 -17.825801 0.00053253408 0.0012572652 0.00051937701 -0.00017903996 -17.825801 0 Loop time of 2.55469 on 1 procs for 685 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8240697501 -17.8258012755 -17.8258012755 Force two-norm initial, final = 0.198848 6.24996e-06 Force max component initial, final = 0.195597 5.3448e-06 Final line search alpha, max atom move = 1 5.3448e-06 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3752 | 2.3752 | 2.3752 | 0.0 | 92.97 Neigh | 0.038076 | 0.038076 | 0.038076 | 0.0 | 1.49 Comm | 0.033198 | 0.033198 | 0.033198 | 0.0 | 1.30 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00087476 | 0.00087476 | 0.00087476 | 0.0 | 0.03 Other | | 0.1072 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 47 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69262 -17.839219 -17.839219 -16.258473 -2.5008061 1.4360741 -47.710688 -17.839219 0 69300 -17.841001 -17.841001 -1.0608555 -0.049010656 -1.912942 -1.220614 -17.841001 0 69400 -17.841125 -17.841125 0.19195216 -0.43011424 0.36618701 0.63978372 -17.841125 0 69500 -17.841127 -17.841127 -0.033519044 -0.044655043 -0.03423636 -0.021665728 -17.841127 0 69600 -17.841127 -17.841127 0.001372168 -0.00091622751 -0.0058132467 0.010845978 -17.841127 0 69700 -17.841127 -17.841127 0.0025039118 0.0024586749 0.0022110935 0.0028419669 -17.841127 0 69797 -17.841127 -17.841127 -0.00052285984 -0.00083942279 -0.00045938801 -0.00026976872 -17.841127 0 Loop time of 2.12531 on 1 procs for 535 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.83921858 -17.8411267666 -17.8411267666 Force two-norm initial, final = 0.206588 4.23153e-06 Force max component initial, final = 0.202845 3.56618e-06 Final line search alpha, max atom move = 1 3.56618e-06 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0126 | 2.0126 | 2.0126 | 0.0 | 94.70 Neigh | 0.040503 | 0.040503 | 0.040503 | 0.0 | 1.91 Comm | 0.014549 | 0.014549 | 0.014549 | 0.0 | 0.68 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.00 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.03 Other | | 0.05702 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 63 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 : 69797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69797 -17.854775 -17.854775 -16.33308 -4.54188 2.5578734 -47.015234 -17.854775 0 69800 -17.85488 -17.85488 5.5019942 -0.72193773 -8.3254343 25.553354 -17.85488 0 69900 -17.856648 -17.856648 0.9106497 -0.2919358 1.9522954 1.0715895 -17.856648 0 70000 -17.856663 -17.856663 0.011003199 -0.027302948 0.079336348 -0.019023801 -17.856663 0 70100 -17.856664 -17.856664 -0.1234543 -0.22387809 -0.22715006 0.08066523 -17.856664 0 70200 -17.856664 -17.856664 0.00045255604 0.0073198214 0.016804249 -0.022766403 -17.856664 0 70300 -17.856664 -17.856664 0.0018446032 -0.0011437532 0.0033499749 0.0033275878 -17.856664 0 70400 -17.856664 -17.856664 -0.0005187167 -0.00019528582 -0.00078345676 -0.00057740752 -17.856664 0 70490 -17.856664 -17.856664 6.4695484e-05 -0.00012892656 4.0595824e-05 0.00028241719 -17.856664 0 Loop time of 2.61952 on 1 procs for 693 steps with 116 atoms 51.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8547750261 -17.8566638369 -17.8566638369 Force two-norm initial, final = 0.204416 1.56355e-06 Force max component initial, final = 0.199761 1.20007e-06 Final line search alpha, max atom move = 1 1.20007e-06 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4387 | 2.4387 | 2.4387 | 0.0 | 93.10 Neigh | 0.067106 | 0.067106 | 0.067106 | 0.0 | 2.56 Comm | 0.030441 | 0.030441 | 0.030441 | 0.0 | 1.16 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 0.00077963 | 0.00077963 | 0.00077963 | 0.0 | 0.03 Other | | 0.08236 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 70490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70490 -17.869481 -17.869481 -15.162475 -6.9431153 4.2268781 -42.771189 -17.869481 0 70500 -17.870536 -17.870536 -0.1060969 8.7219279 2.1742287 -11.214447 -17.870536 0 70600 -17.871073 -17.871073 0.28365844 0.4029265 0.12516088 0.32288794 -17.871073 0 70700 -17.87108 -17.87108 -0.066354684 -0.077271386 -0.048978382 -0.072814285 -17.87108 0 70800 -17.871081 -17.871081 -0.19707779 -0.20231748 -0.23238574 -0.15653016 -17.871081 0 70900 -17.871084 -17.871084 -8.1302823e-06 -0.0017747576 0.0052428092 -0.0034924425 -17.871084 0 71000 -17.871084 -17.871084 -0.00077505085 -0.0066031915 -0.0019807631 0.0062588021 -17.871084 0 71100 -17.871084 -17.871084 -3.1290136e-05 4.327025e-05 3.7010982e-05 -0.00017415164 -17.871084 0 71106 -17.871084 -17.871084 -0.00012244821 -0.00027074217 0.00024018698 -0.00033678943 -17.871084 0 Loop time of 1.96937 on 1 procs for 616 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 = -17.869480531 -17.8710840753 -17.8710840753 Force two-norm initial, final = 0.188068 2.5104e-06 Force max component initial, final = 0.181619 1.4303e-06 Final line search alpha, max atom move = 1 1.4303e-06 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8325 | 1.8325 | 1.8325 | 0.0 | 93.05 Neigh | 0.026605 | 0.026605 | 0.026605 | 0.0 | 1.35 Comm | 0.016171 | 0.016171 | 0.016171 | 0.0 | 0.82 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.04 Other | | 0.09332 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 68 Dangerous builds = 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 : 71106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71106 -17.881669 -17.881669 -12.7699 -9.7043201 5.7824689 -34.38785 -17.881669 0 71200 -17.882674 -17.882674 0.038960907 0.052931175 -0.11814208 0.18209363 -17.882674 0 71300 -17.882684 -17.882684 0.23335284 0.37249206 -0.08678976 0.41435621 -17.882684 0 71400 -17.882684 -17.882684 0.0078613541 -0.053234899 -0.021453241 0.098272203 -17.882684 0 71500 -17.882686 -17.882686 0.019129414 0.0097208116 0.091242409 -0.043574979 -17.882686 0 71600 -17.882686 -17.882686 -0.058524788 -0.070335397 -0.049267685 -0.055971283 -17.882686 0 71700 -17.882686 -17.882686 -0.00030011476 0.0049973732 -0.0056470215 -0.000250696 -17.882686 0 71800 -17.882686 -17.882686 0.017217815 0.019000315 0.025554398 0.007098733 -17.882686 0 71900 -17.882686 -17.882686 0.0001737472 -0.00083460544 -0.00046120973 0.0018170568 -17.882686 0 72000 -17.882686 -17.882686 0.00039895954 0.00066661247 0.00054654978 -1.6283639e-05 -17.882686 0 72100 -17.882686 -17.882686 -3.3669562e-05 -2.2611036e-05 -2.1144984e-05 -5.7252666e-05 -17.882686 0 72110 -17.882686 -17.882686 1.2069206e-05 1.4357776e-05 1.5425531e-05 6.4243112e-06 -17.882686 0 Loop time of 3.33663 on 1 procs for 1004 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 = -17.8816688133 -17.8826856512 -17.8826856512 Force two-norm initial, final = 0.156184 9.68569e-08 Force max component initial, final = 0.145938 6.54277e-08 Final line search alpha, max atom move = 1 6.54277e-08 Iterations, force evaluations = 1004 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1657 | 3.1657 | 3.1657 | 0.0 | 94.88 Neigh | 0.023539 | 0.023539 | 0.023539 | 0.0 | 0.71 Comm | 0.041496 | 0.041496 | 0.041496 | 0.0 | 1.24 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0012288 | 0.0012288 | 0.0012288 | 0.0 | 0.04 Other | | 0.1044 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 72110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72110 -17.889428 -17.889428 -7.8408754 -11.332744 9.072134 -21.262017 -17.889428 0 72200 -17.889812 -17.889812 -1.797117 -2.4575371 -1.3374375 -1.5963763 -17.889812 0 72300 -17.889816 -17.889816 0.0058105055 0.004490998 0.0079209541 0.0050195643 -17.889816 0 72400 -17.889816 -17.889816 0.0012514182 0.0014192963 0.0023200009 1.495747e-05 -17.889816 0 72470 -17.889816 -17.889816 -1.0620711e-07 -4.8108039e-05 -1.0809499e-05 5.8598917e-05 -17.889816 0 Loop time of 0.932161 on 1 procs for 360 steps with 116 atoms 73.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8894277579 -17.8898160346 -17.8898160346 Force two-norm initial, final = 0.110638 3.95533e-07 Force max component initial, final = 0.0901965 2.48605e-07 Final line search alpha, max atom move = 0.5 1.24302e-07 Iterations, force evaluations = 360 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87535 | 0.87535 | 0.87535 | 0.0 | 93.91 Neigh | 0.0090842 | 0.0090842 | 0.0090842 | 0.0 | 0.97 Comm | 0.0087972 | 0.0087972 | 0.0087972 | 0.0 | 0.94 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.04 Other | | 0.03848 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 72470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72470 -17.891834 -17.891834 -2.7192279 -12.406371 10.614236 -6.365549 -17.891834 0 72500 -17.891876 -17.891876 0.085040143 0.08171945 0.17698422 -0.0035832398 -17.891876 0 72600 -17.891879 -17.891879 0.0022080797 0.00026668844 0.0041082441 0.0022493064 -17.891879 0 72700 -17.891879 -17.891879 0.017894299 0.002150852 0.026723149 0.024808895 -17.891879 0 72748 -17.891879 -17.891879 -0.00016348235 -0.00030408639 -0.00030954645 0.0001231858 -17.891879 0 Loop time of 0.754566 on 1 procs for 278 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 = -17.8918337524 -17.8918791578 -17.8918791578 Force two-norm initial, final = 0.0745143 2.19353e-06 Force max component initial, final = 0.0526171 1.31238e-06 Final line search alpha, max atom move = 1 1.31238e-06 Iterations, force evaluations = 278 555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70423 | 0.70423 | 0.70423 | 0.0 | 93.33 Neigh | 0.0043809 | 0.0043809 | 0.0043809 | 0.0 | 0.58 Comm | 0.0072517 | 0.0072517 | 0.0072517 | 0.0 | 0.96 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00036073 | 0.00036073 | 0.00036073 | 0.0 | 0.05 Other | | 0.03827 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72748 -17.889628 -17.889628 2.9860144 0.74012473 1.1492073 7.0687112 -17.889628 0 72800 -17.889664 -17.889664 -0.006198075 -0.97698422 1.586593 -0.628203 -17.889664 0 72900 -17.889667 -17.889667 -0.066001567 -0.10500982 -0.043872153 -0.049122726 -17.889667 0 73000 -17.889667 -17.889667 0.0018107205 0.0078472401 -0.01634628 0.013931201 -17.889667 0 73100 -17.889667 -17.889667 -0.00098659011 -0.0019062768 0.0026499638 -0.0037034574 -17.889667 0 73200 -17.889667 -17.889667 0.00016452133 -0.00011619843 7.0364221e-05 0.00053939819 -17.889667 0 73300 -17.889667 -17.889667 6.7597698e-05 6.8687121e-05 0.00011208624 2.2019736e-05 -17.889667 0 73400 -17.889667 -17.889667 -0.00076876926 -0.00084701449 -0.00019199507 -0.0012672982 -17.889667 0 73435 -17.889667 -17.889667 0.0001114563 0.00023685221 6.8750167e-05 2.876652e-05 -17.889667 0 Loop time of 1.45042 on 1 procs for 687 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 = -17.8896276332 -17.8896667757 -17.8896667757 Force two-norm initial, final = 0.0311054 1.14114e-06 Force max component initial, final = 0.029977 1.00454e-06 Final line search alpha, max atom move = 1 1.00454e-06 Iterations, force evaluations = 687 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3748 | 1.3748 | 1.3748 | 0.0 | 94.79 Neigh | 0.0066228 | 0.0066228 | 0.0066228 | 0.0 | 0.46 Comm | 0.016522 | 0.016522 | 0.016522 | 0.0 | 1.14 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.0008266 | 0.0008266 | 0.0008266 | 0.0 | 0.06 Other | | 0.05147 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 73435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73435 -17.88679 -17.88679 3.3147863 -10.546625 11.532288 8.9586959 -17.88679 0 73500 -17.88686 -17.88686 0.03904237 0.14942254 0.12563449 -0.15792992 -17.88686 0 73600 -17.886863 -17.886863 -0.044783157 -0.084781971 0.02860967 -0.078177168 -17.886863 0 73700 -17.886863 -17.886863 0.0039989206 0.007623346 -0.0032152001 0.0075886157 -17.886863 0 73800 -17.886863 -17.886863 -5.652938e-05 -5.11175e-05 -0.00012237798 3.9073415e-06 -17.886863 0 73900 -17.886863 -17.886863 -8.373953e-05 -0.00012948503 -0.00013881125 1.7077692e-05 -17.886863 0 74000 -17.886863 -17.886863 -3.9494487e-06 -1.2992071e-05 6.1728719e-06 -5.0291465e-06 -17.886863 0 74027 -17.886863 -17.886863 1.2409496e-06 3.640444e-06 -3.9904727e-06 4.0728776e-06 -17.886863 0 Loop time of 1.90009 on 1 procs for 592 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8867903781 -17.8868629891 -17.8868629891 Force two-norm initial, final = 0.0767663 2.88546e-08 Force max component initial, final = 0.0489102 1.72731e-08 Final line search alpha, max atom move = 1 1.72731e-08 Iterations, force evaluations = 592 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8182 | 1.8182 | 1.8182 | 0.0 | 95.69 Neigh | 0.0070345 | 0.0070345 | 0.0070345 | 0.0 | 0.37 Comm | 0.014226 | 0.014226 | 0.014226 | 0.0 | 0.75 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.04 Other | | 0.05985 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 74027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74027 -17.88125 -17.88125 6.5554366 -10.108342 12.229241 17.545411 -17.88125 0 74100 -17.881487 -17.881487 0.075822946 0.8279414 -0.08288269 -0.51758987 -17.881487 0 74200 -17.881489 -17.881489 -0.1785469 -0.098054946 -0.27455159 -0.16303416 -17.881489 0 74300 -17.881489 -17.881489 -0.010710628 -0.0031236777 -0.016856301 -0.012151905 -17.881489 0 74400 -17.881489 -17.881489 0.0061719094 0.019022869 -0.0039032496 0.0033961086 -17.881489 0 74500 -17.881489 -17.881489 0.0011320163 0.0016884136 0.0016575099 5.0125579e-05 -17.881489 0 74600 -17.881489 -17.881489 0.00052992762 0.00051803084 0.00083302726 0.00023872477 -17.881489 0 74700 -17.881489 -17.881489 0.00034048556 0.00030373243 0.00047309066 0.00024463359 -17.881489 0 74800 -17.881489 -17.881489 -3.3105841e-05 -1.9678979e-05 -5.9118659e-05 -2.0519886e-05 -17.881489 0 74805 -17.881489 -17.881489 2.9360003e-05 2.2363739e-05 3.7813243e-05 2.7903025e-05 -17.881489 0 Loop time of 2.23002 on 1 procs for 778 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 = -17.8812504946 -17.8814893668 -17.8814893668 Force two-norm initial, final = 0.101401 2.39371e-07 Force max component initial, final = 0.0744197 1.60387e-07 Final line search alpha, max atom move = 1 1.60387e-07 Iterations, force evaluations = 778 1553 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1369 | 2.1369 | 2.1369 | 0.0 | 95.83 Neigh | 0.016369 | 0.016369 | 0.016369 | 0.0 | 0.73 Comm | 0.018781 | 0.018781 | 0.018781 | 0.0 | 0.84 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.04 Other | | 0.05685 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 74805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74805 -17.874708 -17.874708 7.9614829 -8.4652175 11.142931 21.206735 -17.874708 0 74900 -17.875039 -17.875039 -0.11509544 -0.45329291 0.27653325 -0.16852667 -17.875039 0 75000 -17.87504 -17.87504 -0.012562732 -0.064164817 -0.089786375 0.116263 -17.87504 0 75100 -17.87504 -17.87504 0.015849032 0.030604636 0.094006839 -0.07706438 -17.87504 0 75200 -17.875041 -17.875041 -0.0092645946 0.032310702 0.03398041 -0.094084896 -17.875041 0 75300 -17.875041 -17.875041 -0.03637179 -0.035534836 -0.045817417 -0.027763116 -17.875041 0 75400 -17.875041 -17.875041 -0.014944494 -0.010952889 -0.009544306 -0.024336286 -17.875041 0 75500 -17.875041 -17.875041 -0.00084929936 -0.011092282 -0.0049711363 0.01351552 -17.875041 0 75600 -17.875041 -17.875041 0.0042161381 0.0063561181 0.0043780167 0.0019142796 -17.875041 0 75700 -17.875041 -17.875041 -0.0012524718 -0.00066807365 -0.00054160062 -0.0025477412 -17.875041 0 75800 -17.875041 -17.875041 -0.00012362768 -0.0010498665 0.00063235858 4.6624876e-05 -17.875041 0 75900 -17.875041 -17.875041 0.0001342915 0.00018273706 0.00011578828 0.00010434917 -17.875041 0 75940 -17.875041 -17.875041 2.8931094e-05 6.2406118e-05 9.9795427e-06 1.4407622e-05 -17.875041 0 Loop time of 3.3383 on 1 procs for 1135 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 = -17.8747076815 -17.8750413739 -17.8750413739 Force two-norm initial, final = 0.109216 2.77175e-07 Force max component initial, final = 0.0899657 2.64854e-07 Final line search alpha, max atom move = 1 2.64854e-07 Iterations, force evaluations = 1135 2268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1633 | 3.1633 | 3.1633 | 0.0 | 94.76 Neigh | 0.026414 | 0.026414 | 0.026414 | 0.0 | 0.79 Comm | 0.026506 | 0.026506 | 0.026506 | 0.0 | 0.79 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0012727 | 0.0012727 | 0.0012727 | 0.0 | 0.04 Other | | 0.1206 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 75940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75940 -17.868358 -17.868358 7.8874125 -6.745989 9.4336694 20.974557 -17.868358 0 76000 -17.868667 -17.868667 0.1656182 0.088326308 -1.024747 1.4332753 -17.868667 0 76100 -17.868679 -17.868679 5.2722757e-05 0.010415413 0.034263425 -0.04452067 -17.868679 0 76200 -17.86868 -17.86868 -0.018448992 0.0091561224 -0.0048714799 -0.059631619 -17.86868 0 76300 -17.86868 -17.86868 0.0019302926 -0.017117047 0.0039507703 0.018957155 -17.86868 0 76400 -17.86868 -17.86868 -0.0070885937 -0.014457447 -0.017646888 0.010838554 -17.86868 0 76500 -17.86868 -17.86868 -0.0016833845 -0.00064247597 -0.0044061613 -1.5163115e-06 -17.86868 0 76600 -17.86868 -17.86868 -0.00073551566 -0.0014237752 -8.8204837e-05 -0.00069456691 -17.86868 0 76700 -17.86868 -17.86868 7.130488e-05 -0.0012871182 -1.1662396e-05 0.0015126952 -17.86868 0 76800 -17.86868 -17.86868 -1.6284355e-08 1.2876946e-08 -5.3251734e-08 -8.4782786e-09 -17.86868 0 76900 -17.86868 -17.86868 -1.3064762e-10 6.0133753e-10 4.5050401e-10 -1.4437844e-09 -17.86868 0 76959 -17.86868 -17.86868 4.8914022e-10 2.7238986e-10 2.8928583e-10 9.0574497e-10 -17.86868 0 Loop time of 3.76277 on 1 procs for 1019 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 = -17.8683580282 -17.8686797491 -17.8686797491 Force two-norm initial, final = 0.103158 4.53239e-12 Force max component initial, final = 0.0890007 3.84307e-12 Final line search alpha, max atom move = 1 3.84307e-12 Iterations, force evaluations = 1019 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5638 | 3.5638 | 3.5638 | 0.0 | 94.71 Neigh | 0.01461 | 0.01461 | 0.01461 | 0.0 | 0.39 Comm | 0.059924 | 0.059924 | 0.059924 | 0.0 | 1.59 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0012965 | 0.0012965 | 0.0012965 | 0.0 | 0.03 Other | | 0.1229 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 76959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76959 -17.86294 -17.86294 6.8050133 -5.0563052 7.400448 18.070897 -17.86294 0 77000 -17.863164 -17.863164 -0.097296948 -0.10993908 -0.16729334 -0.014658416 -17.863164 0 77100 -17.863177 -17.863177 0.0051286935 0.051153048 -0.081760717 0.045993749 -17.863177 0 77200 -17.863177 -17.863177 0.027691958 0.026707236 0.05619554 0.00017309682 -17.863177 0 77300 -17.863177 -17.863177 -0.019576051 -0.072467264 0.02026112 -0.006522008 -17.863177 0 77400 -17.863177 -17.863177 0.0020558145 0.00081249111 0.0019588311 0.0033961213 -17.863177 0 77500 -17.863177 -17.863177 -0.00031621885 0.010289049 0.0011341285 -0.012371834 -17.863177 0 77600 -17.863177 -17.863177 -0.00080057052 -0.0012782185 -0.00082646221 -0.0002970308 -17.863177 0 77700 -17.863177 -17.863177 -4.3884487e-05 -0.00012273681 -5.7232484e-05 4.8315836e-05 -17.863177 0 77763 -17.863177 -17.863177 6.9983352e-05 0.00017338971 -8.7838985e-05 0.00012439933 -17.863177 0 Loop time of 2.28095 on 1 procs for 804 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 = -17.8629402624 -17.8631774586 -17.8631774586 Force two-norm initial, final = 0.0868815 1.03416e-06 Force max component initial, final = 0.0766997 7.36142e-07 Final line search alpha, max atom move = 1 7.36142e-07 Iterations, force evaluations = 804 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0899 | 2.0899 | 2.0899 | 0.0 | 91.62 Neigh | 0.011506 | 0.011506 | 0.011506 | 0.0 | 0.50 Comm | 0.064903 | 0.064903 | 0.064903 | 0.0 | 2.85 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.017108 | 0.017108 | 0.017108 | 0.0 | 0.75 Other | | 0.09741 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 77763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77763 -17.858777 -17.858777 4.8390755 -4.1305381 4.9542398 13.693525 -17.858777 0 77800 -17.858905 -17.858905 0.18717283 0.1952623 0.14266027 0.22359591 -17.858905 0 77900 -17.858912 -17.858912 0.11269864 0.23587964 0.1502419 -0.048025617 -17.858912 0 78000 -17.858913 -17.858913 0.045888417 0.038350006 0.02469127 0.074623975 -17.858913 0 78100 -17.858913 -17.858913 -0.039182185 -0.086679955 -0.083265037 0.052398436 -17.858913 0 78200 -17.858913 -17.858913 0.008275688 0.01181451 0.017416951 -0.0044043963 -17.858913 0 78300 -17.858913 -17.858913 0.028645877 0.026178644 0.019442056 0.04031693 -17.858913 0 78400 -17.858913 -17.858913 0.00011010979 -0.00098070833 -0.001617799 0.0029288367 -17.858913 0 78500 -17.858913 -17.858913 2.2951504e-05 2.4475942e-06 -5.7214731e-05 0.00012362165 -17.858913 0 78521 -17.858913 -17.858913 -0.00010795653 -0.00025955542 -0.00015520362 9.0889449e-05 -17.858913 0 Loop time of 2.70681 on 1 procs for 758 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8587768475 -17.8589131905 -17.8589131905 Force two-norm initial, final = 0.0652124 1.56388e-06 Force max component initial, final = 0.0581322 1.1021e-06 Final line search alpha, max atom move = 1 1.1021e-06 Iterations, force evaluations = 758 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5756 | 2.5756 | 2.5756 | 0.0 | 95.15 Neigh | 0.0092676 | 0.0092676 | 0.0092676 | 0.0 | 0.34 Comm | 0.030884 | 0.030884 | 0.030884 | 0.0 | 1.14 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.04 Other | | 0.08982 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 78521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78521 -17.856078 -17.856078 3.3374116 -2.116965 3.302834 8.8263658 -17.856078 0 78600 -17.856134 -17.856134 -0.00033569943 -0.018965372 0.0062032077 0.011755066 -17.856134 0 78700 -17.856134 -17.856134 -0.016523438 -0.019713199 -0.027058769 -0.002798347 -17.856134 0 78800 -17.856134 -17.856134 -0.014073579 -0.0068491259 -0.014038397 -0.021333216 -17.856134 0 78900 -17.856134 -17.856134 -0.0023706452 -0.0014524027 -0.0030619706 -0.0025975624 -17.856134 0 79000 -17.856134 -17.856134 -0.0002840836 0.00046803801 -0.0012132228 -0.00010706601 -17.856134 0 79100 -17.856134 -17.856134 -0.0001274626 -0.00080342714 4.5138737e-05 0.0003759006 -17.856134 0 79143 -17.856134 -17.856134 0.0001037669 0.00028839508 0.0001741921 -0.00015128647 -17.856134 0 Loop time of 2.45528 on 1 procs for 622 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 = -17.8560776979 -17.8561344705 -17.8561344705 Force two-norm initial, final = 0.0416213 1.6094e-06 Force max component initial, final = 0.0374755 1.22465e-06 Final line search alpha, max atom move = 1 1.22465e-06 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3413 | 2.3413 | 2.3413 | 0.0 | 95.36 Neigh | 0.0035889 | 0.0035889 | 0.0035889 | 0.0 | 0.15 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 0.62 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00079823 | 0.00079823 | 0.00079823 | 0.0 | 0.03 Other | | 0.09426 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79143 -17.854906 -17.854906 0.98685879 -1.3298843 0.89899786 3.3914628 -17.854906 0 79200 -17.854914 -17.854914 0.0026533907 -0.033419958 -0.040842577 0.082222707 -17.854914 0 79300 -17.854914 -17.854914 -0.041992395 -0.02700086 -0.013477028 -0.085499296 -17.854914 0 79400 -17.854914 -17.854914 0.015851704 0.012526282 0.021846297 0.013182532 -17.854914 0 79500 -17.854914 -17.854914 0.0004434881 0.0023161767 8.2300437e-05 -0.0010680128 -17.854914 0 79600 -17.854914 -17.854914 0.00058169319 0.0033491411 -0.0013124155 -0.000291646 -17.854914 0 79700 -17.854914 -17.854914 -0.0023208812 -0.0018675098 -0.0050528044 -4.2329284e-05 -17.854914 0 79800 -17.854914 -17.854914 3.8374364e-05 -0.0014786399 -0.00070460247 0.0022983655 -17.854914 0 79900 -17.854914 -17.854914 -0.00035885473 -0.00027683468 -0.00013438514 -0.00066534436 -17.854914 0 80000 -17.854914 -17.854914 -1.3334861e-05 2.9162794e-06 -1.820403e-05 -2.4716831e-05 -17.854914 0 Loop time of 2.57496 on 1 procs for 857 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 = -17.8549061583 -17.8549144956 -17.8549144956 Force two-norm initial, final = 0.0161563 1.32542e-07 Force max component initial, final = 0.0144012 1.04953e-07 Final line search alpha, max atom move = 1 1.04953e-07 Iterations, force evaluations = 857 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4713 | 2.4713 | 2.4713 | 0.0 | 95.97 Neigh | 0.0018649 | 0.0018649 | 0.0018649 | 0.0 | 0.07 Comm | 0.020359 | 0.020359 | 0.020359 | 0.0 | 0.79 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.04 Other | | 0.08028 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80000 -17.855339 -17.855339 -0.26608964 1.0476607 -0.17535277 -1.6705768 -17.855339 0 80100 -17.855342 -17.855342 0.001834702 -0.016548171 -0.027088429 0.049140706 -17.855342 0 80200 -17.855342 -17.855342 0.042285242 0.060531271 0.0275859 0.038738555 -17.855342 0 80300 -17.855342 -17.855342 0.00081560685 0.0070220372 -0.00091529531 -0.0036599213 -17.855342 0 80400 -17.855342 -17.855342 -0.0031796316 -0.002496051 -0.002306687 -0.0047361569 -17.855342 0 80441 -17.855342 -17.855342 0.00037149977 0.00087196498 0.00038335203 -0.0001408177 -17.855342 0 Loop time of 1.74518 on 1 procs for 441 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 = -17.8553393986 -17.8553416917 -17.8553416917 Force two-norm initial, final = 0.00852671 4.50829e-06 Force max component initial, final = 0.00709399 3.70265e-06 Final line search alpha, max atom move = 1 3.70265e-06 Iterations, force evaluations = 441 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6985 | 1.6985 | 1.6985 | 0.0 | 97.32 Neigh | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.06 Comm | 0.010849 | 0.010849 | 0.010849 | 0.0 | 0.62 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.00 Modify | 0.0006206 | 0.0006206 | 0.0006206 | 0.0 | 0.04 Other | | 0.03419 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80441 -17.857348 -17.857348 -2.5646715 2.1346683 -2.8825003 -6.9461826 -17.857348 0 80500 -17.857384 -17.857384 -0.092030391 0.024736402 -0.2275693 -0.073258275 -17.857384 0 80600 -17.857386 -17.857386 0.049989325 0.046630285 0.06617904 0.03715865 -17.857386 0 80700 -17.857387 -17.857387 0.00010352887 -0.0065086085 -0.046655836 0.053475032 -17.857387 0 80800 -17.857387 -17.857387 0.034857212 0.024358579 0.04524388 0.034969179 -17.857387 0 80900 -17.857387 -17.857387 -0.0050213999 0.0041372245 -0.010797387 -0.0084040372 -17.857387 0 81000 -17.857387 -17.857387 0.0021830363 0.0010682728 0.0037501589 0.0017306771 -17.857387 0 81100 -17.857387 -17.857387 -5.0404927e-05 8.5721801e-06 -0.00020312965 4.3342693e-05 -17.857387 0 81152 -17.857387 -17.857387 4.1334509e-09 -2.0892176e-06 1.8495946e-06 2.5202335e-07 -17.857387 0 Loop time of 1.9349 on 1 procs for 711 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8573483499 -17.8573865375 -17.8573865375 Force two-norm initial, final = 0.03368 1.739e-08 Force max component initial, final = 0.0294962 8.87053e-09 Final line search alpha, max atom move = 0.5 4.43526e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8609 | 1.8609 | 1.8609 | 0.0 | 96.18 Neigh | 0.0038373 | 0.0038373 | 0.0038373 | 0.0 | 0.20 Comm | 0.017535 | 0.017535 | 0.017535 | 0.0 | 0.91 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.04 Other | | 0.05156 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 81152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81152 -17.860947 -17.860947 -3.2530978 4.4437253 -3.6005619 -10.602457 -17.860947 0 81200 -17.861041 -17.861041 0.20634623 -0.85619026 0.7655933 0.70963565 -17.861041 0 81300 -17.861044 -17.861044 -0.030176134 -0.042642684 -0.035173326 -0.012712392 -17.861044 0 81400 -17.861044 -17.861044 0.0012135598 -0.015260299 -0.024886929 0.043787907 -17.861044 0 81500 -17.861044 -17.861044 0.031188971 -0.0074564893 0.048274147 0.052749256 -17.861044 0 81600 -17.861044 -17.861044 -0.0066185786 -0.013646033 0.00020110945 -0.0064108125 -17.861044 0 81700 -17.861044 -17.861044 0.0094388828 0.010832424 0.018579707 -0.0010954818 -17.861044 0 81800 -17.861044 -17.861044 0.001927401 0.00075691551 -0.00084976273 0.0058750502 -17.861044 0 81900 -17.861044 -17.861044 -0.0033727694 0.0007948672 -0.00792198 -0.0029911955 -17.861044 0 81960 -17.861044 -17.861044 -0.00012616787 -0.00034040212 8.4607419e-05 -0.0001227089 -17.861044 0 Loop time of 2.03965 on 1 procs for 808 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 = -17.8609471934 -17.8610444727 -17.8610444727 Force two-norm initial, final = 0.0519775 2.35343e-06 Force max component initial, final = 0.0450175 1.44508e-06 Final line search alpha, max atom move = 1 1.44508e-06 Iterations, force evaluations = 808 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9336 | 1.9336 | 1.9336 | 0.0 | 94.80 Neigh | 0.0087028 | 0.0087028 | 0.0087028 | 0.0 | 0.43 Comm | 0.03628 | 0.03628 | 0.03628 | 0.0 | 1.78 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.00096345 | 0.00096345 | 0.00096345 | 0.0 | 0.05 Other | | 0.05995 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 81960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81960 -17.865854 -17.865854 -5.1126046 5.1934279 -5.8400676 -14.691174 -17.865854 0 82000 -17.866033 -17.866033 -0.37224858 -0.23205556 -1.2562409 0.37155072 -17.866033 0 82100 -17.86604 -17.86604 0.0053904928 -0.0028214808 0.010050289 0.0089426706 -17.86604 0 82200 -17.86604 -17.86604 0.02916233 0.031389541 0.0065634165 0.049534034 -17.86604 0 82300 -17.86604 -17.86604 0.00034578539 0.0012052335 0.00020665518 -0.00037453255 -17.86604 0 82393 -17.86604 -17.86604 -0.00016826526 -0.0002298521 -3.2600515e-05 -0.00024234318 -17.86604 0 Loop time of 0.917533 on 1 procs for 433 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 = -17.86585393 -17.8660396979 -17.8660396979 Force two-norm initial, final = 0.071762 1.7318e-06 Force max component initial, final = 0.0623712 1.02891e-06 Final line search alpha, max atom move = 1 1.02891e-06 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86623 | 0.86623 | 0.86623 | 0.0 | 94.41 Neigh | 0.0084491 | 0.0084491 | 0.0084491 | 0.0 | 0.92 Comm | 0.010944 | 0.010944 | 0.010944 | 0.0 | 1.19 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.05 Other | | 0.0314 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 82393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82393 -17.871782 -17.871782 -7.665907 5.3003366 -8.7888573 -19.5092 -17.871782 0 82400 -17.871975 -17.871975 -1.529553 -5.1932215 -5.0505308 5.6550934 -17.871975 0 82500 -17.872074 -17.872074 -0.097947693 -0.099365265 -0.053309621 -0.14116819 -17.872074 0 82600 -17.872076 -17.872076 -0.056951702 -0.036930762 -0.090950101 -0.042974243 -17.872076 0 82700 -17.872077 -17.872077 -0.18099824 -0.15047744 -0.26708323 -0.12543404 -17.872077 0 82800 -17.872078 -17.872078 0.0063653547 0.00099044269 -0.021783145 0.039888767 -17.872078 0 82900 -17.872078 -17.872078 0.025477731 0.069069713 0.040093362 -0.03272988 -17.872078 0 83000 -17.872078 -17.872078 0.0045294749 0.0046196886 -0.0074625832 0.016431319 -17.872078 0 83100 -17.872078 -17.872078 0.00040471989 0.014371719 -0.013845936 0.00068837615 -17.872078 0 83200 -17.872078 -17.872078 0.00011774099 0.00017842236 7.4294288e-05 0.00010050631 -17.872078 0 83240 -17.872078 -17.872078 0.00060554327 0.00026111111 0.00095540204 0.00060011667 -17.872078 0 Loop time of 2.85594 on 1 procs for 847 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.871781805 -17.8720781677 -17.8720781677 Force two-norm initial, final = 0.0948226 4.92454e-06 Force max component initial, final = 0.0828122 4.0548e-06 Final line search alpha, max atom move = 1 4.0548e-06 Iterations, force evaluations = 847 1693 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6292 | 2.6292 | 2.6292 | 0.0 | 92.06 Neigh | 0.021828 | 0.021828 | 0.021828 | 0.0 | 0.76 Comm | 0.053492 | 0.053492 | 0.053492 | 0.0 | 1.87 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0010116 | 0.0010116 | 0.0010116 | 0.0 | 0.04 Other | | 0.1502 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 25 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83240 -17.878232 -17.878232 -8.0424232 5.8947345 -9.5322087 -20.489795 -17.878232 0 83300 -17.878543 -17.878543 -0.44567939 -0.53953106 -1.5513323 0.75382516 -17.878543 0 83400 -17.878558 -17.878558 -0.13057477 -0.26769021 -0.55655372 0.43251962 -17.878558 0 83500 -17.878563 -17.878563 -0.03954065 -0.085559236 0.11262872 -0.14569143 -17.878563 0 83600 -17.878564 -17.878564 -0.014740619 -0.016005249 -0.0018011834 -0.026415424 -17.878564 0 83700 -17.878564 -17.878564 -0.022720003 -0.021167485 -0.054956646 0.0079641233 -17.878564 0 83800 -17.878564 -17.878564 -0.022709429 -0.032235305 -0.027511531 -0.0083814534 -17.878564 0 83900 -17.878564 -17.878564 -0.026909431 -0.040464408 -0.015239944 -0.025023942 -17.878564 0 84000 -17.878564 -17.878564 -0.0014144692 -0.0010907742 -0.0021581815 -0.0009944518 -17.878564 0 84035 -17.878564 -17.878564 0.00080300067 0.00081791974 0.00046510325 0.001125979 -17.878564 0 Loop time of 1.82087 on 1 procs for 795 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 = -17.8782320481 -17.8785637481 -17.8785637481 Force two-norm initial, final = 0.10043 8.26384e-06 Force max component initial, final = 0.0869535 4.77859e-06 Final line search alpha, max atom move = 1 4.77859e-06 Iterations, force evaluations = 795 1589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7225 | 1.7225 | 1.7225 | 0.0 | 94.60 Neigh | 0.018119 | 0.018119 | 0.018119 | 0.0 | 1.00 Comm | 0.020467 | 0.020467 | 0.020467 | 0.0 | 1.12 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00088835 | 0.00088835 | 0.00088835 | 0.0 | 0.05 Other | | 0.05876 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 44 Dangerous builds = 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 : 84035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84035 -17.884087 -17.884087 -6.497859 8.7774393 -10.845349 -17.425668 -17.884087 0 84100 -17.884336 -17.884336 -0.80258889 -1.5018963 -0.47162717 -0.4342432 -17.884336 0 84200 -17.884342 -17.884342 -0.28453027 -0.015153135 -0.69841964 -0.14001803 -17.884342 0 84300 -17.884344 -17.884344 -0.040976777 0.063640574 -0.19557624 0.009005333 -17.884344 0 84400 -17.884345 -17.884345 0.46318332 0.63146127 0.38043506 0.37765362 -17.884345 0 84500 -17.884345 -17.884345 -0.0070241147 0.0077822708 -0.0093924445 -0.019462171 -17.884345 0 84600 -17.884345 -17.884345 -0.0038902033 -0.0028106957 -0.009132709 0.00027279485 -17.884345 0 84700 -17.884345 -17.884345 -0.00030153564 -0.00047613577 -0.00056280869 0.00013433752 -17.884345 0 84800 -17.884345 -17.884345 6.26825e-05 4.9452144e-05 8.7444959e-06 0.00012985086 -17.884345 0 84817 -17.884345 -17.884345 -6.3680628e-05 -3.2542544e-05 -3.105804e-05 -0.0001274413 -17.884345 0 Loop time of 2.44547 on 1 procs for 782 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 = -17.8840868025 -17.8843450237 -17.8843450237 Force two-norm initial, final = 0.0958032 6.18522e-07 Force max component initial, final = 0.0739316 5.40725e-07 Final line search alpha, max atom move = 1 5.40725e-07 Iterations, force evaluations = 782 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.314 | 2.314 | 2.314 | 0.0 | 94.62 Neigh | 0.012536 | 0.012536 | 0.012536 | 0.0 | 0.51 Comm | 0.043015 | 0.043015 | 0.043015 | 0.0 | 1.76 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00086761 | 0.00086761 | 0.00086761 | 0.0 | 0.04 Other | | 0.07493 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 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 : 84817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84817 -17.88788 -17.88788 -4.111929 9.586425 -10.815527 -11.106685 -17.88788 0 84900 -17.887989 -17.887989 0.20721594 0.72109847 -0.70942119 0.60997053 -17.887989 0 85000 -17.88799 -17.88799 0.0071731895 -0.019299276 0.029619882 0.011198962 -17.88799 0 85100 -17.88799 -17.88799 0.0043562505 0.0045361896 0.010327707 -0.0017951447 -17.88799 0 85200 -17.88799 -17.88799 0.00039342228 0.00022470742 0.00031607534 0.00063948409 -17.88799 0 85300 -17.88799 -17.88799 0.00011518677 5.1312923e-05 8.315957e-05 0.00021108781 -17.88799 0 85400 -17.88799 -17.88799 3.6449375e-05 2.3900401e-05 -5.1163119e-06 9.0564036e-05 -17.88799 0 85500 -17.88799 -17.88799 7.0853975e-06 -9.6575088e-06 8.1100863e-07 3.0102693e-05 -17.88799 0 85540 -17.88799 -17.88799 -1.1416662e-07 -4.928325e-07 1.2624667e-07 2.4085974e-08 -17.88799 0 Loop time of 2.01874 on 1 procs for 723 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8878795901 -17.8879903747 -17.8879903747 Force two-norm initial, final = 0.0778704 8.15479e-09 Force max component initial, final = 0.0471128 2.08976e-09 Final line search alpha, max atom move = 0.5 1.04488e-09 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8775 | 1.8775 | 1.8775 | 0.0 | 93.00 Neigh | 0.0093715 | 0.0093715 | 0.0093715 | 0.0 | 0.46 Comm | 0.029746 | 0.029746 | 0.029746 | 0.0 | 1.47 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.04 Other | | 0.1011 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 21 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85540 -17.887883 -17.887883 0.16668856 11.631391 -11.463524 0.33219883 -17.887883 0 85600 -17.887896 -17.887896 0.005828081 0.010211078 0.0028873647 0.0043858001 -17.887896 0 85700 -17.887896 -17.887896 0.0012118939 0.00013331625 0.0017750047 0.0017273607 -17.887896 0 85800 -17.887896 -17.887896 5.3118346e-06 1.0464464e-05 1.4184086e-06 4.0526314e-06 -17.887896 0 85895 -17.887896 -17.887896 4.997445e-10 7.4124565e-10 2.3998349e-09 -1.641847e-09 -17.887896 0 Loop time of 0.703029 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8878832563 -17.8878958544 -17.8878958544 Force two-norm initial, final = 0.06928 1.76386e-10 Force max component initial, final = 0.0493326 4.16312e-11 Final line search alpha, max atom move = 0.5 2.08156e-11 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66682 | 0.66682 | 0.66682 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084922 | 0.0084922 | 0.0084922 | 0.0 | 1.21 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.06 Other | | 0.02725 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85895 -17.882671 -17.882671 6.0608094 12.156479 -10.251625 16.277574 -17.882671 0 85900 -17.882805 -17.882805 -12.132177 -5.2961771 -20.030819 -11.069535 -17.882805 0 86000 -17.882881 -17.882881 -0.042091188 -0.060518892 -0.030265535 -0.035489136 -17.882881 0 86100 -17.882881 -17.882881 -0.014947113 -0.018075258 0.0090104329 -0.035776515 -17.882881 0 86200 -17.882881 -17.882881 0.018814431 -0.026365492 0.025356147 0.057452637 -17.882881 0 86300 -17.882881 -17.882881 0.0022333503 6.276816e-05 0.0020338327 0.0046034502 -17.882881 0 86400 -17.882881 -17.882881 -0.00012858181 -0.00051415747 -0.0010256627 0.0011540747 -17.882881 0 86430 -17.882881 -17.882881 0.00035896787 0.00037295614 -0.00012864022 0.00083258769 -17.882881 0 Loop time of 1.9867 on 1 procs for 535 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 = -17.8826711125 -17.8828810866 -17.8828810866 Force two-norm initial, final = 0.0974741 3.9356e-06 Force max component initial, final = 0.0690388 3.5311e-06 Final line search alpha, max atom move = 1 3.5311e-06 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7604 | 1.7604 | 1.7604 | 0.0 | 88.61 Neigh | 0.0068903 | 0.0068903 | 0.0068903 | 0.0 | 0.35 Comm | 0.060991 | 0.060991 | 0.060991 | 0.0 | 3.07 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.03 Other | | 0.1576 | | | 7.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86430 -17.872223 -17.872223 12.317259 11.410312 -8.1721465 33.713613 -17.872223 0 86500 -17.873023 -17.873023 -0.87212261 -1.4957525 0.72038466 -1.841 -17.873023 0 86600 -17.873033 -17.873033 0.093451704 0.061223623 0.10546831 0.11366318 -17.873033 0 86700 -17.873034 -17.873034 0.0046579511 0.051494894 0.019723047 -0.057244088 -17.873034 0 86800 -17.873035 -17.873035 -0.03555402 -0.045463889 -0.049718845 -0.011479325 -17.873035 0 86900 -17.873035 -17.873035 -0.0035466215 -0.0077811015 0.0044890285 -0.0073477916 -17.873035 0 87000 -17.873035 -17.873035 0.0016894103 0.0040778941 -0.0035126768 0.0045030137 -17.873035 0 87100 -17.873035 -17.873035 0.0016641252 0.0011642826 0.0028946079 0.000933485 -17.873035 0 87200 -17.873035 -17.873035 7.996845e-05 7.5874838e-05 0.00019116569 -2.7135178e-05 -17.873035 0 87300 -17.873035 -17.873035 -0.00015806638 -0.00011553978 -0.0001706654 -0.00018799395 -17.873035 0 87400 -17.873035 -17.873035 2.3540395e-05 -1.9199156e-05 -5.7558415e-05 0.00014737876 -17.873035 0 87487 -17.873035 -17.873035 -2.8569643e-07 -9.7233515e-07 -1.2599729e-07 2.4124316e-07 -17.873035 0 Loop time of 3.90068 on 1 procs for 1057 steps with 116 atoms 55.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8722230495 -17.8730348358 -17.8730348358 Force two-norm initial, final = 0.157437 1.91408e-07 Force max component initial, final = 0.143015 3.78399e-08 Final line search alpha, max atom move = 0.5 1.89199e-08 Iterations, force evaluations = 1057 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5947 | 3.5947 | 3.5947 | 0.0 | 92.16 Neigh | 0.05453 | 0.05453 | 0.05453 | 0.0 | 1.40 Comm | 0.057067 | 0.057067 | 0.057067 | 0.0 | 1.46 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0013652 | 0.0013652 | 0.0013652 | 0.0 | 0.03 Other | | 0.1928 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 87487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87487 -17.858161 -17.858161 18.41411 10.89591 -5.1102747 49.456694 -17.858161 0 87500 -17.859448 -17.859448 0.51820422 6.2475282 -3.1873967 -1.5055189 -17.859448 0 87600 -17.859756 -17.859756 -0.34633803 -0.31717255 -0.32764448 -0.39419706 -17.859756 0 87700 -17.859763 -17.859763 -0.12941996 -0.49858946 -0.013027408 0.123357 -17.859763 0 87800 -17.859764 -17.859764 0.017459628 0.019327898 0.018435903 0.014615085 -17.859764 0 87900 -17.859764 -17.859764 0.010344316 0.0017971602 0.035912275 -0.006676486 -17.859764 0 88000 -17.859764 -17.859764 0.010339404 0.020258307 0.026553193 -0.015793289 -17.859764 0 88100 -17.859764 -17.859764 0.0026176251 0.0097529633 0.0026192072 -0.0045192951 -17.859764 0 88200 -17.859764 -17.859764 -0.014537309 -0.029242083 0.015250746 -0.029620591 -17.859764 0 88300 -17.859764 -17.859764 0.00012312808 -0.0012178622 -0.00024043509 0.0018276816 -17.859764 0 88400 -17.859764 -17.859764 0.0031715454 -0.00074538615 0.0056736608 0.0045863615 -17.859764 0 88485 -17.859764 -17.859764 1.6816459e-06 4.5338426e-05 -1.0282517e-05 -3.0010971e-05 -17.859764 0 Loop time of 3.15633 on 1 procs for 998 steps with 116 atoms 65.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8581606286 -17.8597638204 -17.8597638204 Force two-norm initial, final = 0.219693 8.07028e-07 Force max component initial, final = 0.209869 1.92499e-07 Final line search alpha, max atom move = 0.5 9.62497e-08 Iterations, force evaluations = 998 1995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9998 | 2.9998 | 2.9998 | 0.0 | 95.04 Neigh | 0.025989 | 0.025989 | 0.025989 | 0.0 | 0.82 Comm | 0.02641 | 0.02641 | 0.02641 | 0.0 | 0.84 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.01 Modify | 0.0012581 | 0.0012581 | 0.0012581 | 0.0 | 0.04 Other | | 0.1027 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 88485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88485 -17.842817 -17.842817 19.919513 6.5367535 -3.7460962 56.967882 -17.842817 0 88500 -17.844494 -17.844494 -2.0796833 -6.1970439 1.0752478 -1.1172539 -17.844494 0 88600 -17.844872 -17.844872 -0.10847 -0.10989388 -0.12707107 -0.08844506 -17.844872 0 88700 -17.844886 -17.844886 -0.0079860076 -0.046588719 -0.025611409 0.048242105 -17.844886 0 88800 -17.844886 -17.844886 -0.019294595 -0.038248495 -0.061197584 0.041562294 -17.844886 0 88900 -17.844886 -17.844886 -0.0057592189 -0.019024952 0.0032270326 -0.0014797378 -17.844886 0 89000 -17.844886 -17.844886 -0.00028165447 -3.9212419e-05 -0.001014705 0.00020895397 -17.844886 0 89100 -17.844886 -17.844886 -1.7263395e-05 1.8032448e-05 -2.5249275e-06 -6.7297706e-05 -17.844886 0 89196 -17.844886 -17.844886 -1.4161802e-08 -6.0991092e-06 -1.3950784e-05 2.0007408e-05 -17.844886 0 Loop time of 3.03327 on 1 procs for 711 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8428166761 -17.8448863323 -17.8448863323 Force two-norm initial, final = 0.248328 1.22915e-07 Force max component initial, final = 0.241873 8.49378e-08 Final line search alpha, max atom move = 0.5 4.24689e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8492 | 2.8492 | 2.8492 | 0.0 | 93.93 Neigh | 0.037786 | 0.037786 | 0.037786 | 0.0 | 1.25 Comm | 0.035344 | 0.035344 | 0.035344 | 0.0 | 1.17 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.00 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.03 Other | | 0.1099 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89196 -17.827589 -17.827589 19.435733 2.0897072 -2.7054217 58.922914 -17.827589 0 89200 -17.827843 -17.827843 -24.520141 -41.589504 -44.223169 12.25225 -17.827843 0 89300 -17.829736 -17.829736 -0.77347212 -0.57233582 -0.74061253 -1.007468 -17.829736 0 89400 -17.829768 -17.829768 0.31700942 0.032005993 0.39412927 0.52489302 -17.829768 0 89500 -17.82977 -17.82977 0.28214051 0.3904436 0.32109841 0.13487951 -17.82977 0 89600 -17.82977 -17.82977 -0.038031296 -0.084574483 -0.070285619 0.040766213 -17.82977 0 89700 -17.829771 -17.829771 -0.066668153 -0.075248096 -0.071199239 -0.053557123 -17.829771 0 89800 -17.829771 -17.829771 -0.024167621 -0.011496905 0.00553694 -0.066542896 -17.829771 0 89900 -17.829771 -17.829771 0.0061153265 0.14153463 -0.15544679 0.032258139 -17.829771 0 90000 -17.829771 -17.829771 0.013289912 0.021682284 0.011406211 0.0067812418 -17.829771 0 90100 -17.829771 -17.829771 0.00046389573 0.00039591713 0.0009256827 7.0087366e-05 -17.829771 0 90121 -17.829771 -17.829771 0.00043905087 3.9391951e-05 0.00090928177 0.00036847888 -17.829771 0 Loop time of 3.49587 on 1 procs for 925 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 = -17.827589025 -17.8297706924 -17.8297706924 Force two-norm initial, final = 0.255229 4.40595e-06 Force max component initial, final = 0.250318 3.8651e-06 Final line search alpha, max atom move = 1 3.8651e-06 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2817 | 3.2817 | 3.2817 | 0.0 | 93.87 Neigh | 0.053016 | 0.053016 | 0.053016 | 0.0 | 1.52 Comm | 0.024241 | 0.024241 | 0.024241 | 0.0 | 0.69 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0012097 | 0.0012097 | 0.0012097 | 0.0 | 0.03 Other | | 0.1355 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 90121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90121 -17.81357 -17.81357 19.230406 1.5454379 -1.506231 57.652011 -17.81357 0 90200 -17.815593 -17.815593 0.66975744 -0.24112161 3.2052072 -0.95481328 -17.815593 0 90300 -17.815614 -17.815614 0.064643017 0.25118139 -0.27969765 0.22244531 -17.815614 0 90400 -17.815615 -17.815615 -0.004069592 -0.017070275 0.079239416 -0.074377917 -17.815615 0 90500 -17.815615 -17.815615 -0.0068779699 0.0084486544 -0.0070001511 -0.022082413 -17.815615 0 90600 -17.815615 -17.815615 -0.00025650013 0.00010014716 -0.00046497443 -0.00040467312 -17.815615 0 90664 -17.815615 -17.815615 0.00011716624 -0.00021537841 0.00036354366 0.00020333348 -17.815615 0 Loop time of 1.70131 on 1 procs for 543 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8135699298 -17.8156149395 -17.8156149395 Force two-norm initial, final = 0.249501 3.00675e-06 Force max component initial, final = 0.245074 1.54626e-06 Final line search alpha, max atom move = 1 1.54626e-06 Iterations, force evaluations = 543 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5838 | 1.5838 | 1.5838 | 0.0 | 93.10 Neigh | 0.022562 | 0.022562 | 0.022562 | 0.0 | 1.33 Comm | 0.015154 | 0.015154 | 0.015154 | 0.0 | 0.89 Output | 9.0361e-05 | 9.0361e-05 | 9.0361e-05 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.04 Other | | 0.07899 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 57 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 : 90664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90664 -17.801124 -17.801124 17.874121 -0.13601022 -0.76872589 54.5271 -17.801124 0 90700 -17.802768 -17.802768 -2.1577497 -3.509108 0.17579559 -3.1399367 -17.802768 0 90800 -17.802903 -17.802903 -0.030597856 0.023155212 0.022859416 -0.1378082 -17.802903 0 90900 -17.802903 -17.802903 -0.020010386 -0.072853749 0.012013384 0.00080920779 -17.802903 0 91000 -17.802904 -17.802904 0.0082075074 -0.030544854 0.033431326 0.02173605 -17.802904 0 91100 -17.802904 -17.802904 1.0601898e-05 -1.8788519e-05 0.00017949961 -0.0001289054 -17.802904 0 91200 -17.802904 -17.802904 -3.0214143e-06 -7.4064531e-07 -4.2026056e-06 -4.1209918e-06 -17.802904 0 91208 -17.802904 -17.802904 4.6131334e-07 1.7027205e-05 -4.5518779e-06 -1.1091387e-05 -17.802904 0 Loop time of 1.94849 on 1 procs for 544 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 = -17.8011242976 -17.8029036694 -17.8029036694 Force two-norm initial, final = 0.235746 1.00989e-07 Force max component initial, final = 0.231931 7.24749e-08 Final line search alpha, max atom move = 1 7.24749e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8363 | 1.8363 | 1.8363 | 0.0 | 94.24 Neigh | 0.030525 | 0.030525 | 0.030525 | 0.0 | 1.57 Comm | 0.015993 | 0.015993 | 0.015993 | 0.0 | 0.82 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.04 Other | | 0.06481 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 91208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91208 -17.790354 -17.790354 14.996978 -2.1164913 -0.65179288 47.75922 -17.790354 0 91300 -17.791733 -17.791733 -0.807727 -1.0204468 -0.13641183 -1.2663224 -17.791733 0 91400 -17.791746 -17.791746 -0.04539683 -0.091962364 -0.01202717 -0.032200957 -17.791746 0 91500 -17.791747 -17.791747 0.013435292 0.0016722511 0.11128516 -0.072651535 -17.791747 0 91600 -17.791747 -17.791747 0.052236501 0.036880301 0.056165321 0.063663881 -17.791747 0 91700 -17.791747 -17.791747 0.005299853 0.027902927 0.0078585833 -0.019861951 -17.791747 0 91800 -17.791748 -17.791748 0.0011342372 -0.0011980321 -0.0041483275 0.0087490713 -17.791748 0 91900 -17.791748 -17.791748 6.5291959e-05 -6.7943251e-06 2.6466461e-05 0.00017620374 -17.791748 0 92000 -17.791748 -17.791748 -1.0787374e-05 -1.6995397e-05 1.0370475e-06 -1.6403773e-05 -17.791748 0 92041 -17.791748 -17.791748 2.276829e-06 -6.7473317e-05 -7.6547398e-06 8.1958544e-05 -17.791748 0 Loop time of 3.42664 on 1 procs for 833 steps with 116 atoms 50.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7903535483 -17.7917475102 -17.7917475102 Force two-norm initial, final = 0.206809 4.57166e-07 Force max component initial, final = 0.203264 3.48811e-07 Final line search alpha, max atom move = 1 3.48811e-07 Iterations, force evaluations = 833 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1807 | 3.1807 | 3.1807 | 0.0 | 92.82 Neigh | 0.070655 | 0.070655 | 0.070655 | 0.0 | 2.06 Comm | 0.02283 | 0.02283 | 0.02283 | 0.0 | 0.67 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.0011888 | 0.0011888 | 0.0011888 | 0.0 | 0.03 Other | | 0.151 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 92041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92041 -17.781165 -17.781165 12.754393 -2.6564246 -0.46386423 41.383467 -17.781165 0 92100 -17.782198 -17.782198 -3.0583605 -1.0731275 -5.2347196 -2.8672344 -17.782198 0 92200 -17.782219 -17.782219 0.034683519 0.046325473 -0.014277086 0.072002171 -17.782219 0 92300 -17.78222 -17.78222 0.048480261 0.13668562 0.012782843 -0.0040276826 -17.78222 0 92400 -17.78222 -17.78222 -0.0081603675 -0.041917115 0.044878687 -0.027442675 -17.78222 0 92500 -17.782221 -17.782221 -0.0018117897 0.0015396386 -0.014823728 0.0078487203 -17.782221 0 92600 -17.782221 -17.782221 -1.6291629e-06 -1.5405096e-05 -1.5640367e-05 2.6157974e-05 -17.782221 0 92680 -17.782221 -17.782221 -1.1691908e-06 -3.9128601e-06 3.4415562e-06 -3.0362685e-06 -17.782221 0 Loop time of 2.6266 on 1 procs for 639 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 = -17.7811647013 -17.782220614 -17.782220614 Force two-norm initial, final = 0.179419 3.0697e-08 Force max component initial, final = 0.176225 1.66712e-08 Final line search alpha, max atom move = 1 1.66712e-08 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5324 | 2.5324 | 2.5324 | 0.0 | 96.41 Neigh | 0.019887 | 0.019887 | 0.019887 | 0.0 | 0.76 Comm | 0.024042 | 0.024042 | 0.024042 | 0.0 | 0.92 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00083256 | 0.00083256 | 0.00083256 | 0.0 | 0.03 Other | | 0.04932 | | | 1.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 92680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92680 -17.773456 -17.773456 11.338171 -2.1117634 0.031338657 36.094938 -17.773456 0 92700 -17.774124 -17.774124 -0.70994922 -1.0226782 1.8646505 -2.97182 -17.774124 0 92800 -17.77424 -17.77424 -0.066084264 -0.58468429 0.43331082 -0.046879325 -17.77424 0 92900 -17.774243 -17.774243 -0.23033966 0.17404153 -0.2515107 -0.61354982 -17.774243 0 93000 -17.774244 -17.774244 0.079784951 0.1755195 -0.029852638 0.093687996 -17.774244 0 93100 -17.774245 -17.774245 -0.020433663 0.021255383 -0.044283503 -0.038272868 -17.774245 0 93200 -17.774245 -17.774245 0.017772085 0.045533209 0.011850496 -0.0040674511 -17.774245 0 93300 -17.774245 -17.774245 -0.00054197259 -0.00055244122 -0.00088025495 -0.00019322161 -17.774245 0 93395 -17.774245 -17.774245 5.5614269e-08 1.9125006e-05 -1.6575745e-05 -2.3824192e-06 -17.774245 0 Loop time of 1.82896 on 1 procs for 715 steps with 116 atoms 76.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7734558083 -17.7742448653 -17.7742448653 Force two-norm initial, final = 0.156351 3.14013e-07 Force max component initial, final = 0.153776 8.15171e-08 Final line search alpha, max atom move = 0.5 4.07585e-08 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7166 | 1.7166 | 1.7166 | 0.0 | 93.86 Neigh | 0.0177 | 0.0177 | 0.0177 | 0.0 | 0.97 Comm | 0.018324 | 0.018324 | 0.018324 | 0.0 | 1.00 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.05 Other | | 0.07533 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 93395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93395 -17.767206 -17.767206 9.224599 -2.0424996 0.070834628 29.645462 -17.767206 0 93400 -17.767466 -17.767466 -37.718693 -47.368214 -49.011636 -16.77623 -17.767466 0 93500 -17.767743 -17.767743 0.019682899 -0.0025819293 0.033071181 0.028559445 -17.767743 0 93600 -17.767744 -17.767744 -0.078640895 -0.028989543 -0.078926614 -0.12800653 -17.767744 0 93700 -17.767745 -17.767745 -0.08366481 -0.056091469 -0.088378014 -0.10652495 -17.767745 0 93800 -17.767745 -17.767745 -0.0023873879 -0.012454101 -0.0079251986 0.013217136 -17.767745 0 93900 -17.767745 -17.767745 -0.0044929181 -0.0039319987 0.0030169164 -0.012563672 -17.767745 0 94000 -17.767745 -17.767745 0.0045536278 0.0034538876 0.0050419541 0.0051650418 -17.767745 0 94100 -17.767745 -17.767745 -0.0014890576 -0.00177011 -0.0018332507 -0.000863812 -17.767745 0 94200 -17.767745 -17.767745 -0.00070467641 -0.00040077081 -0.00028569164 -0.0014275668 -17.767745 0 94300 -17.767745 -17.767745 -1.7315337e-05 -2.0618071e-05 -2.5345887e-05 -5.9820513e-06 -17.767745 0 94319 -17.767745 -17.767745 1.8094028e-05 9.517772e-06 6.3891289e-06 3.8375184e-05 -17.767745 0 Loop time of 2.97835 on 1 procs for 924 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 = -17.7672060059 -17.7677445954 -17.7677445954 Force two-norm initial, final = 0.128512 1.71041e-07 Force max component initial, final = 0.126353 1.63561e-07 Final line search alpha, max atom move = 1 1.63561e-07 Iterations, force evaluations = 924 1845 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8195 | 2.8195 | 2.8195 | 0.0 | 94.67 Neigh | 0.014903 | 0.014903 | 0.014903 | 0.0 | 0.50 Comm | 0.048558 | 0.048558 | 0.048558 | 0.0 | 1.63 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0012133 | 0.0012133 | 0.0012133 | 0.0 | 0.04 Other | | 0.09392 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 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 : 94319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94319 -17.762296 -17.762296 7.2244273 -1.7941778 0.075592742 23.391867 -17.762296 0 94400 -17.762634 -17.762634 0.68275612 1.2997573 -0.036356384 0.78486743 -17.762634 0 94500 -17.762636 -17.762636 0.0049420817 -0.013181071 0.056826833 -0.028819517 -17.762636 0 94600 -17.762636 -17.762636 0.0052310769 0.026263922 -0.037320018 0.026749326 -17.762636 0 94700 -17.762636 -17.762636 -0.041051029 -0.031186806 -0.044614828 -0.047351453 -17.762636 0 94800 -17.762636 -17.762636 9.4187706e-05 0.00014125311 0.00029205782 -0.00015074782 -17.762636 0 94900 -17.762636 -17.762636 5.0198094e-07 1.32867e-07 -1.1496641e-07 1.4880422e-06 -17.762636 0 95000 -17.762636 -17.762636 -1.3145744e-07 -2.7320021e-07 -1.2042443e-07 -7.4769527e-10 -17.762636 0 95013 -17.762636 -17.762636 6.2057158e-08 -2.9605618e-09 1.0430564e-07 8.4826392e-08 -17.762636 0 Loop time of 2.23117 on 1 procs for 694 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 = -17.7622956986 -17.7626356565 -17.7626356565 Force two-norm initial, final = 0.10147 6.18583e-10 Force max component initial, final = 0.0997349 4.44839e-10 Final line search alpha, max atom move = 1 4.44839e-10 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0928 | 2.0928 | 2.0928 | 0.0 | 93.80 Neigh | 0.02358 | 0.02358 | 0.02358 | 0.0 | 1.06 Comm | 0.017494 | 0.017494 | 0.017494 | 0.0 | 0.78 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.04 Other | | 0.09628 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 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 : 95013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95013 -17.75865 -17.75865 5.3371834 -1.4279598 0.06088775 17.378622 -17.75865 0 95100 -17.758839 -17.758839 1.2325565 0.97781822 2.1113344 0.60851675 -17.758839 0 95200 -17.758841 -17.758841 0.033593347 -0.003234318 0.11429838 -0.010284019 -17.758841 0 95300 -17.758841 -17.758841 0.054319101 0.015611593 0.09828827 0.049057439 -17.758841 0 95400 -17.758841 -17.758841 -1.4155122e-05 -0.00048684878 -0.00012718879 0.00057157219 -17.758841 0 95500 -17.758841 -17.758841 4.2610466e-05 0.00038699177 0.00025455637 -0.00051371673 -17.758841 0 95510 -17.758841 -17.758841 -4.1871084e-05 -3.8193982e-05 -3.0900015e-05 -5.6519255e-05 -17.758841 0 Loop time of 1.44988 on 1 procs for 497 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 = -17.7586501358 -17.7588406412 -17.7588406412 Force two-norm initial, final = 0.0754242 5.48164e-07 Force max component initial, final = 0.0741179 2.41049e-07 Final line search alpha, max atom move = 1 2.41049e-07 Iterations, force evaluations = 497 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3944 | 1.3944 | 1.3944 | 0.0 | 96.18 Neigh | 0.0044932 | 0.0044932 | 0.0044932 | 0.0 | 0.31 Comm | 0.012089 | 0.012089 | 0.012089 | 0.0 | 0.83 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.04 Other | | 0.03813 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 12 Dangerous builds = 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 : 95510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95510 -17.756211 -17.756211 3.5507655 -0.98991196 0.035747679 11.606461 -17.756211 0 95600 -17.756296 -17.756296 -0.020248793 0.0083870261 -0.056024069 -0.013109337 -17.756296 0 95700 -17.756296 -17.756296 -0.016333475 -0.02083606 0.0040473422 -0.032211707 -17.756296 0 95800 -17.756297 -17.756297 -0.020645326 -0.033296143 0.0051590673 -0.033798904 -17.756297 0 95900 -17.756297 -17.756297 -0.0039849095 -0.00708449 0.0039506752 -0.0088209136 -17.756297 0 96000 -17.756297 -17.756297 -0.001572656 0.00022906467 -0.0016459524 -0.0033010801 -17.756297 0 96100 -17.756297 -17.756297 -0.00088864154 0.00065251439 -0.0024326252 -0.00088581385 -17.756297 0 96200 -17.756297 -17.756297 -0.00076918572 -9.3702828e-05 -0.0018208241 -0.00039303023 -17.756297 0 96300 -17.756297 -17.756297 -0.00059550263 -0.001330309 -0.00064880815 0.00019260928 -17.756297 0 96388 -17.756297 -17.756297 -9.4521907e-06 -9.2508449e-06 2.4495148e-07 -1.9350679e-05 -17.756297 0 Loop time of 2.559 on 1 procs for 878 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7562105184 -17.7562968764 -17.7562968764 Force two-norm initial, final = 0.0503892 1.34454e-07 Force max component initial, final = 0.049511 8.25468e-08 Final line search alpha, max atom move = 1 8.25468e-08 Iterations, force evaluations = 878 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3823 | 2.3823 | 2.3823 | 0.0 | 93.10 Neigh | 0.037423 | 0.037423 | 0.037423 | 0.0 | 1.46 Comm | 0.034705 | 0.034705 | 0.034705 | 0.0 | 1.36 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0012002 | 0.0012002 | 0.0012002 | 0.0 | 0.05 Other | | 0.1032 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 96388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96388 -17.754936 -17.754936 1.8480197 -0.51508103 0.0055190014 6.0536211 -17.754936 0 96400 -17.754955 -17.754955 0.16088887 0.23929686 0.11527379 0.12809596 -17.754955 0 96500 -17.75496 -17.75496 -0.0056064475 -0.009686659 -0.0064001073 -0.00073257613 -17.75496 0 96600 -17.75496 -17.75496 -0.0025055091 -0.0026189956 -0.0045203916 -0.00037714001 -17.75496 0 96688 -17.75496 -17.75496 -0.00037308055 -0.00035519486 -0.00023190527 -0.00053214152 -17.75496 0 Loop time of 1.20267 on 1 procs for 300 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 = -17.7549363409 -17.7549602405 -17.7549602405 Force two-norm initial, final = 0.0262825 3.97342e-06 Force max component initial, final = 0.0258275 2.27036e-06 Final line search alpha, max atom move = 1 2.27036e-06 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1241 | 1.1241 | 1.1241 | 0.0 | 93.46 Neigh | 0.0037177 | 0.0037177 | 0.0037177 | 0.0 | 0.31 Comm | 0.035548 | 0.035548 | 0.035548 | 0.0 | 2.96 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.03 Other | | 0.03894 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96688 -17.754807 -17.754807 0.20938028 -0.031691224 -0.02699515 0.6868272 -17.754807 0 96700 -17.754807 -17.754807 -0.021048043 -0.25610038 0.2171477 -0.024191451 -17.754807 0 96800 -17.754807 -17.754807 0.00020285048 -0.00039911882 0.0016580572 -0.0006503869 -17.754807 0 96849 -17.754807 -17.754807 -0.00013916951 -0.00012917698 -0.00017571887 -0.00011261268 -17.754807 0 Loop time of 0.662691 on 1 procs for 161 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 = -17.7548065307 -17.7548068451 -17.7548068451 Force two-norm initial, final = 0.00297692 1.44906e-06 Force max component initial, final = 0.00293055 7.49762e-07 Final line search alpha, max atom move = 1 7.49762e-07 Iterations, force evaluations = 161 322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59707 | 0.59707 | 0.59707 | 0.0 | 90.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043745 | 0.0043745 | 0.0043745 | 0.0 | 0.66 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.04 Other | | 0.06095 | | | 9.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 96849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96849 -17.75582 -17.75582 -1.3832845 0.43786967 -0.059155666 -4.5285675 -17.75582 0 96900 -17.755832 -17.755832 -0.090393451 -0.01747701 0.010780978 -0.26448432 -17.755832 0 97000 -17.755833 -17.755833 -0.064012946 -0.17692435 -0.045094577 0.029980085 -17.755833 0 97100 -17.755833 -17.755833 -0.033113562 0.043541617 -0.059818496 -0.083063808 -17.755833 0 97200 -17.755833 -17.755833 -0.031534855 -0.035811751 -0.035041821 -0.023750992 -17.755833 0 97300 -17.755834 -17.755834 -0.0029632499 -0.003939672 0.0030113636 -0.0079614413 -17.755834 0 97400 -17.755834 -17.755834 -0.00013250195 0.0001392884 -0.00014419006 -0.0003926042 -17.755834 0 97500 -17.755834 -17.755834 -1.3392073e-06 -1.8339104e-06 2.8133084e-06 -4.99702e-06 -17.755834 0 97555 -17.755834 -17.755834 2.8411012e-10 5.787228e-10 4.3869766e-11 2.297378e-10 -17.755834 0 Loop time of 2.40826 on 1 procs for 706 steps with 116 atoms 60.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7558197871 -17.7558336603 -17.7558336603 Force two-norm initial, final = 0.0196836 3.27252e-10 Force max component initial, final = 0.0193226 7.62785e-11 Final line search alpha, max atom move = 0.5 3.81392e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3017 | 2.3017 | 2.3017 | 0.0 | 95.57 Neigh | 0.0016971 | 0.0016971 | 0.0016971 | 0.0 | 0.07 Comm | 0.018661 | 0.018661 | 0.018661 | 0.0 | 0.77 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00097656 | 0.00097656 | 0.00097656 | 0.0 | 0.04 Other | | 0.08509 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97555 -17.757995 -17.757995 -2.948894 0.87167489 -0.089273294 -9.6290836 -17.757995 0 97600 -17.758056 -17.758056 0.067903841 -0.011967419 0.14349508 0.07218386 -17.758056 0 97700 -17.758059 -17.758059 -0.056412707 -0.030150253 -0.096990118 -0.04209775 -17.758059 0 97800 -17.758059 -17.758059 0.0075235511 0.010201569 -0.002345328 0.014714412 -17.758059 0 97900 -17.758059 -17.758059 -4.5241091e-06 0.0010640796 -0.00052481909 -0.00055283284 -17.758059 0 98000 -17.758059 -17.758059 -7.5658695e-05 1.7841e-05 -0.00020392307 -4.0894017e-05 -17.758059 0 98100 -17.758059 -17.758059 -0.00028229485 -0.00039215679 0.00024763745 -0.0007023652 -17.758059 0 98199 -17.758059 -17.758059 1.6374284e-05 2.3290908e-05 -8.1883616e-06 3.4020304e-05 -17.758059 0 Loop time of 2.52735 on 1 procs for 644 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 = -17.7579946377 -17.7580585653 -17.7580585653 Force two-norm initial, final = 0.0418274 2.19158e-07 Force max component initial, final = 0.0410831 1.45149e-07 Final line search alpha, max atom move = 1 1.45149e-07 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3956 | 2.3956 | 2.3956 | 0.0 | 94.79 Neigh | 0.0035212 | 0.0035212 | 0.0035212 | 0.0 | 0.14 Comm | 0.040588 | 0.040588 | 0.040588 | 0.0 | 1.61 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00073266 | 0.00073266 | 0.00073266 | 0.0 | 0.03 Other | | 0.08675 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98199 -17.761369 -17.761369 -4.5040026 1.248395 -0.11528822 -14.645115 -17.761369 0 98200 -17.761376 -17.761376 1.9398878 3.2930664 2.7535359 -0.22693886 -17.761376 0 98300 -17.761512 -17.761512 0.54314032 0.68363169 0.34429678 0.6014925 -17.761512 0 98400 -17.761519 -17.761519 -0.026599795 0.02085661 -0.053722797 -0.046933197 -17.761519 0 98500 -17.76152 -17.76152 -0.051200291 -0.1191951 0.027451202 -0.061856973 -17.76152 0 98600 -17.76152 -17.76152 -0.013927502 -0.019615161 -0.0072719908 -0.014895353 -17.76152 0 98700 -17.76152 -17.76152 -0.0052569796 -0.014890035 -0.0082548506 0.0073739464 -17.76152 0 98800 -17.76152 -17.76152 -5.2277142e-05 -0.0013056179 -0.0011351738 0.0022839603 -17.76152 0 98900 -17.76152 -17.76152 -0.00066470566 -0.0009031824 -0.00030869453 -0.00078224007 -17.76152 0 98962 -17.76152 -17.76152 -3.3745784e-05 -3.1215643e-05 -8.0200069e-05 1.0178361e-05 -17.76152 0 Loop time of 3.00551 on 1 procs for 763 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 = -17.7613690229 -17.7615198727 -17.7615198727 Force two-norm initial, final = 0.0635843 6.5126e-07 Force max component initial, final = 0.0624762 3.42073e-07 Final line search alpha, max atom move = 1 3.42073e-07 Iterations, force evaluations = 763 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8888 | 2.8888 | 2.8888 | 0.0 | 96.12 Neigh | 0.010017 | 0.010017 | 0.010017 | 0.0 | 0.33 Comm | 0.03245 | 0.03245 | 0.03245 | 0.0 | 1.08 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.03 Other | | 0.07311 | | | 2.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98962 -17.765999 -17.765999 -6.0624035 1.544609 -0.13338217 -19.598437 -17.765999 0 99000 -17.766246 -17.766246 -1.1486884 -0.873741 -1.8597124 -0.71261175 -17.766246 0 99100 -17.766263 -17.766263 0.15572983 0.28654927 0.22033339 -0.039693175 -17.766263 0 99200 -17.766266 -17.766266 0.13446893 -0.038592445 0.12667995 0.31531929 -17.766266 0 99300 -17.766268 -17.766268 0.31294763 0.11248503 0.3563511 0.47000676 -17.766268 0 99400 -17.766275 -17.766275 0.00024708753 0.034467117 -0.028895695 -0.0048301591 -17.766275 0 99500 -17.766275 -17.766275 -0.0023012702 -0.00067823744 -0.010685769 0.0044601957 -17.766275 0 99600 -17.766275 -17.766275 -0.0014986346 -0.0010017795 -0.00065395875 -0.0028401655 -17.766275 0 99674 -17.766275 -17.766275 1.1832833e-06 2.0192137e-06 -2.5356694e-06 4.0663056e-06 -17.766275 0 Loop time of 2.18166 on 1 procs for 712 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7659991868 -17.7662749682 -17.7662749682 Force two-norm initial, final = 0.0850405 7.11681e-07 Force max component initial, final = 0.0835904 1.54382e-07 Final line search alpha, max atom move = 0.5 7.7191e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0191 | 2.0191 | 2.0191 | 0.0 | 92.55 Neigh | 0.025866 | 0.025866 | 0.025866 | 0.0 | 1.19 Comm | 0.051196 | 0.051196 | 0.051196 | 0.0 | 2.35 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00096917 | 0.00096917 | 0.00096917 | 0.0 | 0.04 Other | | 0.08442 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 99674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99674 -17.771957 -17.771957 -7.6334561 1.732704 -0.13718594 -24.495886 -17.771957 0 99700 -17.772317 -17.772317 -1.2990632 -3.7340631 -3.394323 3.2311966 -17.772317 0 99800 -17.772394 -17.772394 0.13063456 0.19766598 0.21182503 -0.017587336 -17.772394 0 99900 -17.772397 -17.772397 -0.087609954 0.039821451 -0.25143161 -0.051219703 -17.772397 0 100000 -17.772397 -17.772397 0.0096241317 0.00030114052 0.023203266 0.0053679883 -17.772397 0 100100 -17.772397 -17.772397 -0.0097032564 -0.022436088 -0.025708248 0.019034567 -17.772397 0 100200 -17.772397 -17.772397 -2.8221464e-05 -1.6517096e-05 4.2352158e-05 -0.00011049945 -17.772397 0 100253 -17.772397 -17.772397 1.2350668e-05 1.2189974e-05 5.9022205e-05 -3.4160176e-05 -17.772397 0 Loop time of 1.80684 on 1 procs for 579 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 = -17.7719570591 -17.7723971674 -17.7723971674 Force two-norm initial, final = 0.106219 4.15633e-07 Force max component initial, final = 0.104451 2.51595e-07 Final line search alpha, max atom move = 1 2.51595e-07 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7101 | 1.7101 | 1.7101 | 0.0 | 94.64 Neigh | 0.02001 | 0.02001 | 0.02001 | 0.0 | 1.11 Comm | 0.032053 | 0.032053 | 0.032053 | 0.0 | 1.77 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00077438 | 0.00077438 | 0.00077438 | 0.0 | 0.04 Other | | 0.04379 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 100253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100253 -17.779362 -17.779362 -8.488174 2.7642896 -0.012999271 -28.215812 -17.779362 0 100300 -17.779951 -17.779951 0.061007962 -0.45472539 0.17952478 0.4582245 -17.779951 0 100400 -17.779981 -17.779981 -0.24873899 -0.70155317 0.040600398 -0.085264194 -17.779981 0 100500 -17.779981 -17.779981 0.0032814902 -0.0028002658 -0.0018684201 0.014513157 -17.779981 0 100600 -17.779981 -17.779981 0.012517877 0.019826264 0.010121718 0.0076056482 -17.779981 0 100700 -17.779981 -17.779981 0.0033516656 0.0030909192 0.0034331423 0.0035309351 -17.779981 0 100800 -17.779981 -17.779981 0.00015698554 5.8668248e-06 0.0004399606 2.5129207e-05 -17.779981 0 100900 -17.779981 -17.779981 -2.3622545e-06 -1.4846107e-06 1.7933011e-05 -2.3535164e-05 -17.779981 0 100991 -17.779981 -17.779981 -3.6353518e-06 -3.7302167e-07 5.0772943e-06 -1.5610328e-05 -17.779981 0 Loop time of 2.67354 on 1 procs for 738 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7793616668 -17.7799812328 -17.7799812328 Force two-norm initial, final = 0.122708 7.00473e-08 Force max component initial, final = 0.120272 6.65407e-08 Final line search alpha, max atom move = 1 6.65407e-08 Iterations, force evaluations = 738 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4401 | 2.4401 | 2.4401 | 0.0 | 91.27 Neigh | 0.016515 | 0.016515 | 0.016515 | 0.0 | 0.62 Comm | 0.029445 | 0.029445 | 0.029445 | 0.0 | 1.10 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.04 Other | | 0.1863 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 100991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100991 -17.788296 -17.788296 -10.088799 2.6213698 0.011601859 -32.899368 -17.788296 0 101000 -17.788898 -17.788898 -8.7474456 -9.7124001 4.2156269 -20.745564 -17.788898 0 101100 -17.789152 -17.789152 -0.078899482 0.15791409 -0.33145749 -0.063155043 -17.789152 0 101200 -17.789153 -17.789153 -0.0073623593 -0.022589769 -0.010485462 0.010988153 -17.789153 0 101300 -17.789153 -17.789153 0.051423527 -0.00024402674 -0.0054173674 0.15993198 -17.789153 0 101400 -17.789154 -17.789154 -0.0022273739 -0.0098762059 0.015235343 -0.012041258 -17.789154 0 101500 -17.789154 -17.789154 0.0032227096 0.0057456721 0.00047491576 0.003447541 -17.789154 0 101600 -17.789154 -17.789154 -0.0018835496 -0.0049656273 0.00065745536 -0.001342477 -17.789154 0 101700 -17.789154 -17.789154 0.00046763994 0.0016277956 -0.00065495147 0.00043007563 -17.789154 0 101800 -17.789154 -17.789154 2.174617e-05 2.9021026e-05 8.4331368e-06 2.7784347e-05 -17.789154 0 101900 -17.789154 -17.789154 1.0641896e-05 5.3157045e-06 2.040798e-05 6.2020039e-06 -17.789154 0 101923 -17.789154 -17.789154 -1.013967e-05 -3.7859522e-06 -1.5548033e-05 -1.1085024e-05 -17.789154 0 Loop time of 3.03683 on 1 procs for 932 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 = -17.7882957477 -17.7891535174 -17.7891535174 Force two-norm initial, final = 0.142816 8.29903e-08 Force max component initial, final = 0.140182 6.62231e-08 Final line search alpha, max atom move = 1 6.62231e-08 Iterations, force evaluations = 932 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8832 | 2.8832 | 2.8832 | 0.0 | 94.94 Neigh | 0.023319 | 0.023319 | 0.023319 | 0.0 | 0.77 Comm | 0.02447 | 0.02447 | 0.02447 | 0.0 | 0.81 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.05 Other | | 0.1041 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 101923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101923 -17.798785 -17.798785 -12.381469 1.169289 0.061600841 -38.375296 -17.798785 0 102000 -17.799894 -17.799894 -0.19403942 -0.20714051 0.34117852 -0.71615627 -17.799894 0 102100 -17.799944 -17.799944 0.37044387 0.32401028 0.4778485 0.30947283 -17.799944 0 102200 -17.799944 -17.799944 -0.017370469 -0.092520428 0.11892449 -0.078515469 -17.799944 0 102300 -17.799944 -17.799944 -0.0010051701 0.0028953643 0.0089627966 -0.014873671 -17.799944 0 102400 -17.799944 -17.799944 0.019730937 0.016246525 0.021026339 0.021919948 -17.799944 0 102500 -17.799944 -17.799944 -0.00078818472 -0.0035208171 -0.0027338707 0.0038901336 -17.799944 0 102600 -17.799944 -17.799944 -0.0029202414 -0.0024365552 9.4981021e-07 -0.0063251186 -17.799944 0 102700 -17.799944 -17.799944 -0.00022633277 -0.0015802602 -0.000424869 0.0013261309 -17.799944 0 102800 -17.799944 -17.799944 -0.00025634443 -0.00016209273 0.00077050576 -0.0013774463 -17.799944 0 102804 -17.799944 -17.799944 -3.4354973e-05 8.4584514e-05 0.00014660585 -0.00033425528 -17.799944 0 Loop time of 2.85144 on 1 procs for 881 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7987852508 -17.7999444225 -17.7999444225 Force two-norm initial, final = 0.166009 1.7062e-06 Force max component initial, final = 0.163441 1.42362e-06 Final line search alpha, max atom move = 1 1.42362e-06 Iterations, force evaluations = 881 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6889 | 2.6889 | 2.6889 | 0.0 | 94.30 Neigh | 0.023034 | 0.023034 | 0.023034 | 0.0 | 0.81 Comm | 0.024509 | 0.024509 | 0.024509 | 0.0 | 0.86 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0011356 | 0.0011356 | 0.0011356 | 0.0 | 0.04 Other | | 0.1137 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 102804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102804 -17.81091 -17.81091 -14.243801 0.14097697 0.41833969 -43.290719 -17.81091 0 102900 -17.812402 -17.812402 -0.63136293 -0.057354624 -0.54271258 -1.2940216 -17.812402 0 103000 -17.812419 -17.812419 -0.017316593 -0.0074800851 -0.0024287723 -0.042040921 -17.812419 0 103100 -17.812419 -17.812419 -0.026001202 -0.025128014 -0.0063862024 -0.046489389 -17.812419 0 103200 -17.812419 -17.812419 0.0078476254 -0.0054429588 0.0029256394 0.026060196 -17.812419 0 103300 -17.812419 -17.812419 0.0046182495 0.0027679777 0.0030494863 0.0080372846 -17.812419 0 103400 -17.812419 -17.812419 0.0018591901 0.0018170249 0.0018416427 0.0019189027 -17.812419 0 103500 -17.812419 -17.812419 0.0044452581 0.0059671032 0.0073011454 6.7525803e-05 -17.812419 0 103600 -17.812419 -17.812419 -5.6875089e-05 8.4921755e-06 0.00015282419 -0.00033194163 -17.812419 0 103671 -17.812419 -17.812419 0.00021926561 7.0054472e-05 0.00013097848 0.00045676387 -17.812419 0 Loop time of 2.07516 on 1 procs for 867 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 = -17.8109095024 -17.8124194106 -17.8124194106 Force two-norm initial, final = 0.187068 2.12732e-06 Force max component initial, final = 0.184277 1.94436e-06 Final line search alpha, max atom move = 1 1.94436e-06 Iterations, force evaluations = 867 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.941 | 1.941 | 1.941 | 0.0 | 93.54 Neigh | 0.022197 | 0.022197 | 0.022197 | 0.0 | 1.07 Comm | 0.040794 | 0.040794 | 0.040794 | 0.0 | 1.97 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.0010326 | 0.0010326 | 0.0010326 | 0.0 | 0.05 Other | | 0.06995 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103671 -17.824826 -17.824826 -16.035387 -2.679608 0.6042338 -46.030786 -17.824826 0 103700 -17.826378 -17.826378 0.1220905 -0.093521532 -0.12119709 0.58099012 -17.826378 0 103800 -17.826559 -17.826559 0.10734953 0.27458764 -0.027199253 0.074660204 -17.826559 0 103900 -17.826562 -17.826562 0.0027797934 0.0047422186 -0.0037107907 0.0073079522 -17.826562 0 104000 -17.826562 -17.826562 0.0079251975 0.0066467518 0.021157975 -0.0040291339 -17.826562 0 104051 -17.826562 -17.826562 7.4425842e-06 -2.9743973e-05 3.8035965e-05 1.403576e-05 -17.826562 0 Loop time of 1.12066 on 1 procs for 380 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 = -17.824826215 -17.8265620917 -17.8265620917 Force two-norm initial, final = 0.199319 4.313e-07 Force max component initial, final = 0.19582 1.61713e-07 Final line search alpha, max atom move = 1 1.61713e-07 Iterations, force evaluations = 380 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0318 | 1.0318 | 1.0318 | 0.0 | 92.07 Neigh | 0.029355 | 0.029355 | 0.029355 | 0.0 | 2.62 Comm | 0.012299 | 0.012299 | 0.012299 | 0.0 | 1.10 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00051045 | 0.00051045 | 0.00051045 | 0.0 | 0.05 Other | | 0.04666 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 104051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104051 -17.839878 -17.839878 -15.752134 -1.6464351 1.5611862 -47.171154 -17.839878 0 104100 -17.841643 -17.841643 0.059708607 -0.42153002 -2.0605161 2.6611719 -17.841643 0 104200 -17.84174 -17.84174 -0.078426085 -0.01896841 -0.14120188 -0.075107962 -17.84174 0 104300 -17.841742 -17.841742 0.048088134 0.12449581 -0.14507159 0.16484018 -17.841742 0 104400 -17.841742 -17.841742 0.077518555 0.07629541 -0.0080675599 0.16432781 -17.841742 0 104500 -17.841742 -17.841742 0.0075829115 0.017110519 -0.017844543 0.023482758 -17.841742 0 104600 -17.841742 -17.841742 0.0036731806 0.0088721403 0.0037232176 -0.0015758161 -17.841742 0 104700 -17.841742 -17.841742 0.00061138952 -0.0011940192 0.0011609134 0.0018672743 -17.841742 0 104710 -17.841742 -17.841742 0.00090866672 1.8422152e-05 -9.0909355e-05 0.0027984874 -17.841742 0 Loop time of 2.63357 on 1 procs for 659 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 = -17.8398777047 -17.841742058 -17.841742058 Force two-norm initial, final = 0.204117 1.19535e-05 Force max component initial, final = 0.200542 1.18984e-05 Final line search alpha, max atom move = 1 1.18984e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4181 | 2.4181 | 2.4181 | 0.0 | 91.82 Neigh | 0.048423 | 0.048423 | 0.048423 | 0.0 | 1.84 Comm | 0.051773 | 0.051773 | 0.051773 | 0.0 | 1.97 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.03 Other | | 0.1143 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 104710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104710 -17.855188 -17.855188 -16.076012 -4.488269 2.5149746 -46.25474 -17.855188 0 104800 -17.856988 -17.856988 -0.88605975 1.7147432 -1.4169635 -2.955959 -17.856988 0 104900 -17.857014 -17.857014 0.041357173 0.1309675 -0.017424964 0.010528979 -17.857014 0 105000 -17.857014 -17.857014 -0.0069959471 -0.0021144994 -0.0046497007 -0.014223641 -17.857014 0 105100 -17.857014 -17.857014 -0.0012283332 -0.0031030949 -0.0027114217 0.0021295169 -17.857014 0 105200 -17.857014 -17.857014 -0.0022514729 -0.00062262325 -0.0034455933 -0.0026862021 -17.857014 0 105216 -17.857014 -17.857014 -0.00026030744 -0.00073180012 0.00031876197 -0.00036788419 -17.857014 0 Loop time of 1.33339 on 1 procs for 506 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 = -17.8551882442 -17.8570141903 -17.8570141903 Force two-norm initial, final = 0.201118 4.99229e-06 Force max component initial, final = 0.196525 3.10708e-06 Final line search alpha, max atom move = 1 3.10708e-06 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2183 | 1.2183 | 1.2183 | 0.0 | 91.37 Neigh | 0.051207 | 0.051207 | 0.051207 | 0.0 | 3.84 Comm | 0.025833 | 0.025833 | 0.025833 | 0.0 | 1.94 Output | 9.4414e-05 | 9.4414e-05 | 9.4414e-05 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.04 Other | | 0.03739 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 105216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105216 -17.869476 -17.869476 -14.73706 -6.8437563 4.1858362 -41.553258 -17.869476 0 105300 -17.870959 -17.870959 0.91190392 0.32013197 1.4175846 0.99799522 -17.870959 0 105400 -17.870983 -17.870983 0.067485851 0.19199042 0.049570919 -0.039103785 -17.870983 0 105500 -17.870984 -17.870984 0.14821048 0.11628066 0.1075592 0.22079158 -17.870984 0 105600 -17.87099 -17.87099 -0.016738463 -0.020911223 -0.015564377 -0.013739789 -17.87099 0 105700 -17.870991 -17.870991 -0.00032066249 -0.014032216 0.0061756108 0.0068946172 -17.870991 0 105800 -17.870991 -17.870991 0.00078084942 0.0011618993 0.0012310583 -5.040934e-05 -17.870991 0 105833 -17.870991 -17.870991 0.00083566326 0.0015733765 0.0008617152 7.1898031e-05 -17.870991 0 Loop time of 1.98287 on 1 procs for 617 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8694762997 -17.8709907802 -17.8709907802 Force two-norm initial, final = 0.182812 7.67493e-06 Force max component initial, final = 0.176445 6.6768e-06 Final line search alpha, max atom move = 1 6.6768e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8128 | 1.8128 | 1.8128 | 0.0 | 91.42 Neigh | 0.078336 | 0.078336 | 0.078336 | 0.0 | 3.95 Comm | 0.042485 | 0.042485 | 0.042485 | 0.0 | 2.14 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00074506 | 0.00074506 | 0.00074506 | 0.0 | 0.04 Other | | 0.04839 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 105833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105833 -17.881068 -17.881068 -11.783944 -9.2423168 6.4153266 -32.524841 -17.881068 0 105900 -17.881936 -17.881936 -0.14607962 -0.34792696 0.82830232 -0.91861424 -17.881936 0 106000 -17.881971 -17.881971 -0.05643579 0.0015028469 -0.16006861 -0.010741607 -17.881971 0 106100 -17.881972 -17.881972 0.039203841 -0.033706757 0.096185341 0.055132939 -17.881972 0 106200 -17.881973 -17.881973 0.075501413 -0.036984104 -0.13022794 0.39371629 -17.881973 0 106300 -17.881973 -17.881973 -0.0068445079 -0.0077214457 -0.0067500289 -0.0060620492 -17.881973 0 106400 -17.881973 -17.881973 -0.0021008625 0.0010417008 -0.0018581541 -0.0054861342 -17.881973 0 106500 -17.881973 -17.881973 0.0018796462 0.0014673011 0.0036962805 0.00047535701 -17.881973 0 106561 -17.881973 -17.881973 -4.1876232e-07 5.1386192e-05 -4.6025207e-05 -6.6172719e-06 -17.881973 0 Loop time of 1.94976 on 1 procs for 728 steps with 116 atoms 72.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8810681726 -17.8819727513 -17.8819727513 Force two-norm initial, final = 0.148477 4.40468e-07 Force max component initial, final = 0.138031 2.18003e-07 Final line search alpha, max atom move = 0.5 1.09002e-07 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8205 | 1.8205 | 1.8205 | 0.0 | 93.37 Neigh | 0.023919 | 0.023919 | 0.023919 | 0.0 | 1.23 Comm | 0.018879 | 0.018879 | 0.018879 | 0.0 | 0.97 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.05 Other | | 0.08547 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 106561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106561 -17.88803 -17.88803 -7.0566948 -11.026859 8.94522 -19.088445 -17.88803 0 106600 -17.888318 -17.888318 0.66987084 -1.2672342 1.5089422 1.7679045 -17.888318 0 106700 -17.888332 -17.888332 0.087995778 0.26121996 -0.20070293 0.2034703 -17.888332 0 106800 -17.888336 -17.888336 0.1766327 0.34409211 -0.021377288 0.20718329 -17.888336 0 106900 -17.888338 -17.888338 0.045656174 0.32591235 -0.071103578 -0.11784025 -17.888338 0 107000 -17.888341 -17.888341 -0.0090273736 -0.020843936 -0.01504405 0.0088058654 -17.888341 0 107086 -17.888341 -17.888341 -8.4547409e-05 -0.00022514109 0.00020034695 -0.00022884809 -17.888341 0 Loop time of 1.20334 on 1 procs for 525 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 = -17.8880297163 -17.888341266 -17.888341266 Force two-norm initial, final = 0.102164 2.38422e-06 Force max component initial, final = 0.0809779 9.70899e-07 Final line search alpha, max atom move = 1 9.70899e-07 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1206 | 1.1206 | 1.1206 | 0.0 | 93.13 Neigh | 0.0099185 | 0.0099185 | 0.0099185 | 0.0 | 0.82 Comm | 0.014126 | 0.014126 | 0.014126 | 0.0 | 1.17 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.05 Other | | 0.05791 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 107086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107086 -17.88963 -17.88963 -1.529917 -11.735311 11.140606 -3.9950458 -17.88963 0 107100 -17.889653 -17.889653 0.056748333 0.080341283 0.065454755 0.024448962 -17.889653 0 107200 -17.889655 -17.889655 0.023261346 0.012783863 0.027984246 0.029015928 -17.889655 0 107300 -17.889655 -17.889655 0.0796047 0.085827847 0.095113766 0.057872486 -17.889655 0 107400 -17.889655 -17.889655 0.0008989355 -0.0043774051 0.0023055837 0.0047686279 -17.889655 0 107492 -17.889655 -17.889655 0.00017330185 -0.00021791773 3.1393976e-05 0.00070642929 -17.889655 0 Loop time of 1.64521 on 1 procs for 406 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 = -17.8896297354 -17.8896548762 -17.8896548762 Force two-norm initial, final = 0.0707697 3.83979e-06 Force max component initial, final = 0.0497735 2.99625e-06 Final line search alpha, max atom move = 1 2.99625e-06 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5995 | 1.5995 | 1.5995 | 0.0 | 97.22 Neigh | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.09 Comm | 0.010481 | 0.010481 | 0.010481 | 0.0 | 0.64 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.03 Other | | 0.03313 | | | 2.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 107492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107492 -17.886034 -17.886034 4.211334 0.8037154 0.55350669 11.27678 -17.886034 0 107500 -17.8861 -17.8861 -0.44072656 -0.29581901 -0.29571719 -0.73064348 -17.8861 0 107600 -17.88613 -17.88613 -0.02876666 -0.15938082 -0.041727461 0.1148083 -17.88613 0 107700 -17.886131 -17.886131 0.011677198 0.16855281 0.02840618 -0.1619274 -17.886131 0 107800 -17.886131 -17.886131 -0.0068201065 -0.063555644 0.035307498 0.0077878264 -17.886131 0 107900 -17.886131 -17.886131 0.018297657 0.052594788 0.0052601737 -0.0029619894 -17.886131 0 108000 -17.886131 -17.886131 0.0097884108 0.0072932758 0.01339922 0.0086727363 -17.886131 0 108100 -17.886131 -17.886131 0.0032291928 -0.00045669389 0.0065820175 0.0035622548 -17.886131 0 108200 -17.886131 -17.886131 0.00031146293 -0.00027608255 -0.00053610396 0.0017465753 -17.886131 0 108265 -17.886131 -17.886131 -2.4867587e-05 3.5433921e-06 -1.9686039e-05 -5.8460114e-05 -17.886131 0 Loop time of 2.43527 on 1 procs for 773 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8860336319 -17.8861314379 -17.8861314379 Force two-norm initial, final = 0.0489278 3.96445e-07 Force max component initial, final = 0.0478266 2.47928e-07 Final line search alpha, max atom move = 1 2.47928e-07 Iterations, force evaluations = 773 1545 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3302 | 2.3302 | 2.3302 | 0.0 | 95.69 Neigh | 0.007199 | 0.007199 | 0.007199 | 0.0 | 0.30 Comm | 0.020035 | 0.020035 | 0.020035 | 0.0 | 0.82 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.04 Other | | 0.0766 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 108265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108265 -17.882379 -17.882379 4.6772449 -9.6069194 11.699054 11.9396 -17.882379 0 108300 -17.882491 -17.882491 -2.3806988 -3.9918045 -1.0353733 -2.1149186 -17.882491 0 108400 -17.882497 -17.882497 0.15986979 0.22319294 0.0075806588 0.24883577 -17.882497 0 108500 -17.882497 -17.882497 0.036415672 0.054760955 -0.010727006 0.065213067 -17.882497 0 108600 -17.882497 -17.882497 0.052795251 0.075606345 -0.017714826 0.10049423 -17.882497 0 108700 -17.882497 -17.882497 0.0027317167 -0.0025837005 0.0054997995 0.0052790512 -17.882497 0 108800 -17.882497 -17.882497 0.00061871515 0.005381824 -0.0044423616 0.00091668311 -17.882497 0 108900 -17.882497 -17.882497 -0.0039841063 -0.006683398 -0.003106703 -0.0021622179 -17.882497 0 108983 -17.882497 -17.882497 2.8631957e-06 2.8186052e-05 -2.4192663e-05 4.596198e-06 -17.882497 0 Loop time of 2.91627 on 1 procs for 718 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 = -17.8823792386 -17.8824971292 -17.8824971292 Force two-norm initial, final = 0.0823849 6.78958e-07 Force max component initial, final = 0.0506436 1.2785e-07 Final line search alpha, max atom move = 1 1.2785e-07 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7448 | 2.7448 | 2.7448 | 0.0 | 94.12 Neigh | 0.020259 | 0.020259 | 0.020259 | 0.0 | 0.69 Comm | 0.030415 | 0.030415 | 0.030415 | 0.0 | 1.04 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.016667 | 0.016667 | 0.016667 | 0.0 | 0.57 Other | | 0.104 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 108983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108983 -17.87631 -17.87631 6.827388 -9.6678261 10.707768 19.442222 -17.87631 0 109000 -17.876548 -17.876548 3.4335701 -1.0554974 8.4653435 2.8908642 -17.876548 0 109100 -17.876593 -17.876593 -0.135041 -0.05104623 -0.086385852 -0.26769091 -17.876593 0 109200 -17.876594 -17.876594 -0.0075009125 0.017075375 0.015809686 -0.055387799 -17.876594 0 109300 -17.876594 -17.876594 0.0067662418 -0.07010589 -0.080772938 0.17117755 -17.876594 0 109400 -17.876595 -17.876595 -0.0024114489 0.0047520649 -0.0075968657 -0.0043895458 -17.876595 0 109500 -17.876595 -17.876595 -0.0010110553 -0.00042873782 0.00066249236 -0.0032669204 -17.876595 0 109569 -17.876595 -17.876595 -0.00010658553 8.3617437e-05 4.3272116e-05 -0.00044664613 -17.876595 0 Loop time of 1.98484 on 1 procs for 586 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 = -17.8763095815 -17.8765946521 -17.8765946521 Force two-norm initial, final = 0.103969 1.95645e-06 Force max component initial, final = 0.082478 1.89463e-06 Final line search alpha, max atom move = 1 1.89463e-06 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8272 | 1.8272 | 1.8272 | 0.0 | 92.06 Neigh | 0.011384 | 0.011384 | 0.011384 | 0.0 | 0.57 Comm | 0.030391 | 0.030391 | 0.030391 | 0.0 | 1.53 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00077558 | 0.00077558 | 0.00077558 | 0.0 | 0.04 Other | | 0.1149 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109569 -17.869511 -17.869511 8.3121376 -7.917776 10.367395 22.486794 -17.869511 0 109600 -17.869848 -17.869848 0.24911444 0.37693568 0.1654818 0.20492583 -17.869848 0 109700 -17.869878 -17.869878 0.032602917 0.10455044 0.060359847 -0.067101538 -17.869878 0 109800 -17.869878 -17.869878 0.058464526 0.074991211 0.020825478 0.079576888 -17.869878 0 109900 -17.869879 -17.869879 0.085107951 0.065570631 0.071926552 0.11782667 -17.869879 0 110000 -17.869879 -17.869879 0.00067614468 0.0024459232 0.0009251158 -0.0013426049 -17.869879 0 110100 -17.869879 -17.869879 -8.2743595e-05 -0.0025101355 0.00051727497 0.0017446298 -17.869879 0 110192 -17.869879 -17.869879 -4.3791187e-06 -1.8550605e-06 -1.0072499e-05 -1.2097968e-06 -17.869879 0 Loop time of 1.52002 on 1 procs for 623 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 = -17.8695110961 -17.8698791292 -17.8698791292 Force two-norm initial, final = 0.111857 6.53745e-08 Force max component initial, final = 0.0954121 4.27434e-08 Final line search alpha, max atom move = 1 4.27434e-08 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.435 | 1.435 | 1.435 | 0.0 | 94.41 Neigh | 0.019251 | 0.019251 | 0.019251 | 0.0 | 1.27 Comm | 0.016618 | 0.016618 | 0.016618 | 0.0 | 1.09 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.05 Other | | 0.04817 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 110192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110192 -17.863069 -17.863069 8.0381981 -6.3233153 8.7288055 21.709104 -17.863069 0 110200 -17.863317 -17.863317 0.48159182 1.4017939 -0.12105533 0.1640369 -17.863317 0 110300 -17.863441 -17.863441 -0.022005232 -0.29102446 0.17639855 0.048610218 -17.863441 0 110400 -17.863441 -17.863441 0.035128548 0.062049087 -0.022247271 0.065583827 -17.863441 0 110500 -17.863441 -17.863441 0.0030060525 0.00021485537 0.0024499689 0.0063533332 -17.863441 0 110600 -17.863441 -17.863441 0.00051093517 -0.0058082588 0.0055772048 0.0017638595 -17.863441 0 110700 -17.863441 -17.863441 -3.2218467e-05 -2.0962937e-05 -7.7486958e-05 1.7944931e-06 -17.863441 0 110800 -17.863441 -17.863441 -5.7293401e-06 -3.1211061e-05 1.8644215e-05 -4.6211736e-06 -17.863441 0 110898 -17.863441 -17.863441 5.3171302e-11 2.7280101e-09 -2.9137999e-09 3.4530367e-10 -17.863441 0 Loop time of 1.50697 on 1 procs for 706 steps with 116 atoms 91.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.863068857 -17.8634413792 -17.8634413792 Force two-norm initial, final = 0.104391 2.38777e-09 Force max component initial, final = 0.0921343 5.39346e-10 Final line search alpha, max atom move = 0.5 2.69673e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4179 | 1.4179 | 1.4179 | 0.0 | 94.09 Neigh | 0.01659 | 0.01659 | 0.01659 | 0.0 | 1.10 Comm | 0.018122 | 0.018122 | 0.018122 | 0.0 | 1.20 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.06 Other | | 0.05336 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110898 -17.857672 -17.857672 6.8423025 -4.7501495 6.8238229 18.453234 -17.857672 0 110900 -17.857687 -17.857687 -0.46360989 0.71853503 0.27041253 -2.3797772 -17.857687 0 111000 -17.857914 -17.857914 0.06996376 0.013039769 0.12599408 0.07085743 -17.857914 0 111100 -17.857916 -17.857916 0.17825566 0.2006797 0.16260016 0.17148713 -17.857916 0 111200 -17.857916 -17.857916 -0.044605975 -0.16488628 0.050652554 -0.0195842 -17.857916 0 111300 -17.857916 -17.857916 -0.080060615 -0.081700631 -0.068390638 -0.090090575 -17.857916 0 111400 -17.857916 -17.857916 -0.00085019315 0.00010418996 -0.0006134013 -0.0020413681 -17.857916 0 111480 -17.857916 -17.857916 7.5671433e-06 -7.7173884e-06 6.5291321e-05 -3.4872503e-05 -17.857916 0 Loop time of 2.06197 on 1 procs for 582 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 = -17.8576724369 -17.8579162799 -17.8579162799 Force two-norm initial, final = 0.087221 3.28183e-07 Force max component initial, final = 0.0783373 2.77218e-07 Final line search alpha, max atom move = 1 2.77218e-07 Iterations, force evaluations = 582 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9589 | 1.9589 | 1.9589 | 0.0 | 95.00 Neigh | 0.010462 | 0.010462 | 0.010462 | 0.0 | 0.51 Comm | 0.046933 | 0.046933 | 0.046933 | 0.0 | 2.28 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.04 Other | | 0.04485 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 111480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111480 -17.853552 -17.853552 4.8134345 -3.9423073 4.5232021 13.859409 -17.853552 0 111500 -17.853669 -17.853669 0.15906253 0.50655551 -0.40540101 0.37603308 -17.853669 0 111600 -17.853689 -17.853689 0.011318335 0.0076719757 -0.019293116 0.045576146 -17.853689 0 111700 -17.85369 -17.85369 0.00030800412 0.0020602284 -0.00019252689 -0.00094368918 -17.85369 0 111800 -17.85369 -17.85369 0.003476881 0.014128557 0.0050520579 -0.0087499716 -17.85369 0 111900 -17.85369 -17.85369 0.00025763301 0.00045419632 0.00032594095 -7.2382427e-06 -17.85369 0 112000 -17.85369 -17.85369 2.8819643e-06 3.3780251e-06 3.2017519e-06 2.066116e-06 -17.85369 0 112032 -17.85369 -17.85369 -5.6343043e-07 -7.4875094e-07 2.7787334e-06 -3.7202738e-06 -17.85369 0 Loop time of 2.2784 on 1 procs for 552 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 = -17.8535516974 -17.8536895421 -17.8536895421 Force two-norm initial, final = 0.065093 2.22496e-08 Force max component initial, final = 0.0588478 1.5796e-08 Final line search alpha, max atom move = 1 1.5796e-08 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1772 | 2.1772 | 2.1772 | 0.0 | 95.56 Neigh | 0.009275 | 0.009275 | 0.009275 | 0.0 | 0.41 Comm | 0.031323 | 0.031323 | 0.031323 | 0.0 | 1.37 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.03 Other | | 0.05965 | | | 2.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 112032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112032 -17.850884 -17.850884 3.3042149 -1.9908376 3.0283264 8.875156 -17.850884 0 112100 -17.85094 -17.85094 -0.11827158 0.35783983 -0.85895115 0.14629657 -17.85094 0 112200 -17.850941 -17.850941 0.019433894 0.014173741 0.03918285 0.0049450894 -17.850941 0 112300 -17.850941 -17.850941 -0.0075989664 -0.0044344893 -0.0079978966 -0.010364513 -17.850941 0 112400 -17.850941 -17.850941 -0.024546543 -0.024581624 -0.020416901 -0.028641104 -17.850941 0 112500 -17.850941 -17.850941 -0.0011030213 -0.0012524839 -0.00091613146 -0.0011404484 -17.850941 0 112512 -17.850941 -17.850941 9.0135633e-05 -0.00026610951 0.00062725416 -9.0737746e-05 -17.850941 0 Loop time of 1.90232 on 1 procs for 480 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 = -17.8508841076 -17.8509408056 -17.8509408056 Force two-norm initial, final = 0.0413257 3.41069e-06 Force max component initial, final = 0.0376901 2.66399e-06 Final line search alpha, max atom move = 1 2.66399e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7967 | 1.7967 | 1.7967 | 0.0 | 94.45 Neigh | 0.01846 | 0.01846 | 0.01846 | 0.0 | 0.97 Comm | 0.028446 | 0.028446 | 0.028446 | 0.0 | 1.50 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.03 Other | | 0.05793 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 112512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112512 -17.849736 -17.849736 1.7089935 -0.17289399 1.6662745 3.6336 -17.849736 0 112600 -17.849745 -17.849745 -0.085976287 -0.30404849 -0.1727012 0.21882082 -17.849745 0 112700 -17.849745 -17.849745 -0.010528672 -0.040351857 0.0098895838 -0.0011237422 -17.849745 0 112800 -17.849745 -17.849745 -8.6956493e-05 -0.00013285887 0.0037625947 -0.0038906053 -17.849745 0 112900 -17.849745 -17.849745 -0.0027148408 -0.0032175405 -0.0004814944 -0.0044454874 -17.849745 0 113000 -17.849745 -17.849745 -0.0013344338 0.001356229 -0.000993518 -0.0043660124 -17.849745 0 113100 -17.849745 -17.849745 -0.00032107925 0.0014232297 -0.00082766081 -0.0015588067 -17.849745 0 113200 -17.849745 -17.849745 1.5679744e-05 3.8707255e-05 9.0642944e-05 -8.2310967e-05 -17.849745 0 113228 -17.849745 -17.849745 4.7307109e-08 1.0220866e-07 3.9269873e-08 4.4279289e-10 -17.849745 0 Loop time of 2.9087 on 1 procs for 716 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8497358474 -17.8497452942 -17.8497452942 Force two-norm initial, final = 0.0172319 8.96051e-09 Force max component initial, final = 0.0154324 1.82921e-09 Final line search alpha, max atom move = 0.5 9.14607e-10 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7825 | 2.7825 | 2.7825 | 0.0 | 95.66 Neigh | 0.015679 | 0.015679 | 0.015679 | 0.0 | 0.54 Comm | 0.019903 | 0.019903 | 0.019903 | 0.0 | 0.68 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.04 Other | | 0.0893 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113228 -17.850188 -17.850188 -1.0374304 -0.065053241 -1.0285068 -2.0187313 -17.850188 0 113300 -17.850191 -17.850191 0.057723104 0.050083039 0.089519068 0.033567205 -17.850191 0 113400 -17.850192 -17.850192 -0.058404208 -0.15533655 -0.088236575 0.068360501 -17.850192 0 113500 -17.850192 -17.850192 -0.018931243 -0.037426942 -0.032224228 0.01285744 -17.850192 0 113600 -17.850192 -17.850192 0.0040281585 0.082154501 -0.054121634 -0.015948392 -17.850192 0 113700 -17.850192 -17.850192 0.00014426071 0.00055658091 0.0014544537 -0.0015782525 -17.850192 0 113800 -17.850192 -17.850192 8.7047893e-07 7.6154395e-06 2.4574094e-06 -7.4614121e-06 -17.850192 0 113900 -17.850192 -17.850192 4.8773718e-07 4.6432424e-06 -4.3012575e-07 -2.7499051e-06 -17.850192 0 113934 -17.850192 -17.850192 -8.1557123e-10 1.1810235e-08 7.5651317e-09 -2.182208e-08 -17.850192 0 Loop time of 1.88907 on 1 procs for 706 steps with 116 atoms 74.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8501879978 -17.8501916689 -17.8501916689 Force two-norm initial, final = 0.00977548 1.48133e-09 Force max component initial, final = 0.00857428 3.26444e-10 Final line search alpha, max atom move = 0.5 1.63222e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7439 | 1.7439 | 1.7439 | 0.0 | 92.31 Neigh | 0.0014367 | 0.0014367 | 0.0014367 | 0.0 | 0.08 Comm | 0.018159 | 0.018159 | 0.018159 | 0.0 | 0.96 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.06 Other | | 0.1244 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113934 -17.852292 -17.852292 -1.8695334 2.4809005 -1.9479685 -6.1415323 -17.852292 0 114000 -17.852325 -17.852325 0.037104556 0.11962251 0.022637131 -0.030945978 -17.852325 0 114100 -17.852325 -17.852325 0.10389612 0.03941171 0.10598279 0.16629385 -17.852325 0 114200 -17.852326 -17.852326 0.044623181 0.015560206 0.059809299 0.058500037 -17.852326 0 114300 -17.852326 -17.852326 0.10709823 0.1444486 0.058281274 0.11856482 -17.852326 0 114368 -17.852326 -17.852326 0.0010703358 0.0019683976 5.2545919e-05 0.0011900639 -17.852326 0 Loop time of 1.38497 on 1 procs for 434 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.852292141 -17.85232605 -17.85232605 Force two-norm initial, final = 0.0298501 1.05978e-05 Force max component initial, final = 0.0260839 8.35922e-06 Final line search alpha, max atom move = 1 8.35922e-06 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3028 | 1.3028 | 1.3028 | 0.0 | 94.07 Neigh | 0.0051124 | 0.0051124 | 0.0051124 | 0.0 | 0.37 Comm | 0.011622 | 0.011622 | 0.011622 | 0.0 | 0.84 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.04 Other | | 0.06473 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114368 -17.855869 -17.855869 -3.9993513 3.4731226 -3.662532 -11.808644 -17.855869 0 114400 -17.85597 -17.85597 0.87674625 1.4800259 0.89829597 0.25191684 -17.85597 0 114500 -17.855977 -17.855977 -0.12943629 -0.37979169 0.048068898 -0.056586078 -17.855977 0 114600 -17.855977 -17.855977 -0.0070467584 -0.058449897 0.027797569 0.009512053 -17.855977 0 114700 -17.855977 -17.855977 0.023344622 0.026842465 -0.015662251 0.058853651 -17.855977 0 114800 -17.855977 -17.855977 -0.0017283719 -0.0058263261 -0.0028161681 0.0034573784 -17.855977 0 114900 -17.855977 -17.855977 -0.00053104341 -0.001888721 -0.003904761 0.0042003518 -17.855977 0 115000 -17.855977 -17.855977 0.00070091308 -0.00013659287 0.00058465667 0.0016546754 -17.855977 0 115074 -17.855977 -17.855977 -1.4991812e-07 4.4900104e-06 -4.6952901e-06 -2.4447467e-07 -17.855977 0 Loop time of 1.74402 on 1 procs for 706 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8558685495 -17.8559774065 -17.8559774065 Force two-norm initial, final = 0.0553672 2.84385e-07 Force max component initial, final = 0.0501496 7.16397e-08 Final line search alpha, max atom move = 0.5 3.58199e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.667 | 1.667 | 1.667 | 0.0 | 95.58 Neigh | 0.006289 | 0.006289 | 0.006289 | 0.0 | 0.36 Comm | 0.017993 | 0.017993 | 0.017993 | 0.0 | 1.03 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.00091004 | 0.00091004 | 0.00091004 | 0.0 | 0.05 Other | | 0.05164 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 115074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115074 -17.860804 -17.860804 -5.146804 4.971458 -5.3896516 -15.022219 -17.860804 0 115100 -17.860977 -17.860977 -1.3356708 -1.8742452 1.3285058 -3.4612731 -17.860977 0 115200 -17.860995 -17.860995 0.048890479 0.055125827 0.036812033 0.054733577 -17.860995 0 115300 -17.860996 -17.860996 0.063714824 0.0520592 0.10464388 0.03444139 -17.860996 0 115400 -17.860996 -17.860996 0.010106314 0.0023036752 0.026652652 0.0013626139 -17.860996 0 115500 -17.860996 -17.860996 0.0013500416 -0.0019285998 -0.00058474029 0.006563465 -17.860996 0 115570 -17.860996 -17.860996 0.00011882866 0.00018074853 2.4787453e-05 0.00015095001 -17.860996 0 Loop time of 1.83452 on 1 procs for 496 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 = -17.8608038425 -17.8609957741 -17.8609957741 Force two-norm initial, final = 0.0721272 1.95599e-06 Force max component initial, final = 0.0637887 7.67315e-07 Final line search alpha, max atom move = 1 7.67315e-07 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7186 | 1.7186 | 1.7186 | 0.0 | 93.68 Neigh | 0.028456 | 0.028456 | 0.028456 | 0.0 | 1.55 Comm | 0.037942 | 0.037942 | 0.037942 | 0.0 | 2.07 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.00 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.03 Other | | 0.04887 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 115570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115570 -17.866789 -17.866789 -7.0020323 5.3281479 -7.3026036 -19.031641 -17.866789 0 115600 -17.86706 -17.86706 -0.6833306 -1.0517384 -0.95825621 -0.039997169 -17.86706 0 115700 -17.867079 -17.867079 0.10796924 0.5142709 -0.14529779 -0.045065401 -17.867079 0 115800 -17.867081 -17.867081 0.0531125 0.18183501 -0.017995286 -0.0045022205 -17.867081 0 115900 -17.867082 -17.867082 -0.065386224 -0.14828559 -0.033473855 -0.01439923 -17.867082 0 116000 -17.867083 -17.867083 -0.0060287879 -0.027490122 0.071800168 -0.06239641 -17.867083 0 116100 -17.867083 -17.867083 -0.0032606748 -0.0077730429 -0.038976312 0.036967331 -17.867083 0 116200 -17.867083 -17.867083 -0.0002284739 0.0018774468 -6.2594296e-05 -0.0025002743 -17.867083 0 116300 -17.867083 -17.867083 0.0020504707 0.00046557783 -0.00023816353 0.0059239977 -17.867083 0 116400 -17.867083 -17.867083 0.0011118901 0.00096349699 0.0018814905 0.00049068282 -17.867083 0 116500 -17.867083 -17.867083 -9.761264e-06 0.00010371629 1.7242328e-05 -0.00015024241 -17.867083 0 116600 -17.867083 -17.867083 -4.3019675e-05 -2.8700574e-05 -4.0008665e-05 -6.0349784e-05 -17.867083 0 116627 -17.867083 -17.867083 1.5107309e-08 -1.0000138e-07 8.4967507e-08 6.0355799e-08 -17.867083 0 Loop time of 2.76499 on 1 procs for 1057 steps with 116 atoms 74.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.866788733 -17.8670827573 -17.8670827573 Force two-norm initial, final = 0.0907839 6.81262e-08 Force max component initial, final = 0.0808 1.55818e-08 Final line search alpha, max atom move = 0.5 7.79089e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6278 | 2.6278 | 2.6278 | 0.0 | 95.04 Neigh | 0.013725 | 0.013725 | 0.013725 | 0.0 | 0.50 Comm | 0.027472 | 0.027472 | 0.027472 | 0.0 | 0.99 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.01 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.04 Other | | 0.09457 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 33 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116627 -17.873384 -17.873384 -8.9893773 5.0789892 -9.702554 -22.344567 -17.873384 0 116700 -17.873743 -17.873743 -0.32083628 -0.082784467 0.50593272 -1.3856571 -17.873743 0 116800 -17.873755 -17.873755 -0.063627801 -0.16255839 1.4604628 -1.4887878 -17.873755 0 116900 -17.873759 -17.873759 0.00017361211 -0.12904527 0.099010047 0.030556064 -17.873759 0 117000 -17.87376 -17.87376 -0.0013485134 -0.013645183 -0.007549497 0.01714914 -17.87376 0 117100 -17.87376 -17.87376 -0.0038422139 -0.0056468253 -0.0027612386 -0.0031185777 -17.87376 0 117200 -17.87376 -17.87376 -0.006144965 -0.0088399786 -0.002945257 -0.0066496595 -17.87376 0 117238 -17.87376 -17.87376 0.00029184346 0.00058772398 -0.00029007838 0.00057788479 -17.87376 0 Loop time of 1.95328 on 1 procs for 611 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 = -17.8733838187 -17.8737595352 -17.8737595352 Force two-norm initial, final = 0.106989 4.96834e-06 Force max component initial, final = 0.0948436 2.49361e-06 Final line search alpha, max atom move = 1 2.49361e-06 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8314 | 1.8314 | 1.8314 | 0.0 | 93.76 Neigh | 0.030433 | 0.030433 | 0.030433 | 0.0 | 1.56 Comm | 0.017975 | 0.017975 | 0.017975 | 0.0 | 0.92 Output | 0.00015044 | 0.00015044 | 0.00015044 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.05 Other | | 0.07234 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 117238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117238 -17.879664 -17.879664 -6.5570836 8.3904341 -9.3225743 -18.739111 -17.879664 0 117300 -17.879946 -17.879946 0.71316023 0.072593445 1.4810662 0.58582104 -17.879946 0 117400 -17.879958 -17.879958 -0.14926811 -0.054348983 -0.22626408 -0.16719126 -17.879958 0 117500 -17.879958 -17.879958 0.003326477 0.0012870824 0.0057417733 0.0029505753 -17.879958 0 117600 -17.879958 -17.879958 -0.0012787891 0.00015392403 -0.00093311009 -0.0030571813 -17.879958 0 117700 -17.879958 -17.879958 0.00050587769 0.0011741536 -0.00092212507 0.0012656046 -17.879958 0 117800 -17.879958 -17.879958 -5.8083312e-05 0.00068496484 -0.0004071003 -0.00045211448 -17.879958 0 117890 -17.879958 -17.879958 0.00022812635 0.00041487482 0.00010807455 0.00016142969 -17.879958 0 Loop time of 2.82659 on 1 procs for 652 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 = -17.8796641254 -17.8799583134 -17.8799583134 Force two-norm initial, final = 0.0969223 1.95354e-06 Force max component initial, final = 0.0795174 1.75975e-06 Final line search alpha, max atom move = 1 1.75975e-06 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6291 | 2.6291 | 2.6291 | 0.0 | 93.01 Neigh | 0.04784 | 0.04784 | 0.04784 | 0.0 | 1.69 Comm | 0.031341 | 0.031341 | 0.031341 | 0.0 | 1.11 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.0010228 | 0.0010228 | 0.0010228 | 0.0 | 0.04 Other | | 0.1171 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 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 : 117890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117890 -17.884134 -17.884134 -5.2091992 8.6040803 -10.848394 -13.383284 -17.884134 0 117900 -17.88424 -17.88424 0.94098769 0.9219744 0.74755417 1.1534345 -17.88424 0 118000 -17.884283 -17.884283 0.34340083 0.47118494 0.23008827 0.32892927 -17.884283 0 118100 -17.884286 -17.884286 -0.12987531 0.13380778 -0.38035743 -0.14307629 -17.884286 0 118200 -17.884287 -17.884287 -0.53072813 -0.1887196 -0.95420648 -0.44925831 -17.884287 0 118300 -17.884289 -17.884289 0.11853788 0.11314338 0.058559343 0.18391092 -17.884289 0 118400 -17.884289 -17.884289 0.071592278 0.050781885 0.081683146 0.082311805 -17.884289 0 118500 -17.884289 -17.884289 -0.0027132162 -0.01314304 0.041751125 -0.036747734 -17.884289 0 118600 -17.884289 -17.884289 -0.0012013622 -0.0036773757 -0.0023336819 0.002406971 -17.884289 0 118700 -17.884289 -17.884289 -0.0014927543 -0.001389456 -0.001727732 -0.0013610748 -17.884289 0 118800 -17.884289 -17.884289 6.2523461e-05 -9.61759e-05 2.8669262e-05 0.00025507702 -17.884289 0 118900 -17.884289 -17.884289 2.8173738e-06 8.0621893e-06 4.0239296e-06 -3.6339973e-06 -17.884289 0 118934 -17.884289 -17.884289 4.5991168e-06 6.0373456e-06 6.1037862e-06 1.6562187e-06 -17.884289 0 Loop time of 3.25136 on 1 procs for 1044 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8841341465 -17.8842893582 -17.8842893582 Force two-norm initial, final = 0.0824501 4.14457e-08 Force max component initial, final = 0.0567788 2.58964e-08 Final line search alpha, max atom move = 1 2.58964e-08 Iterations, force evaluations = 1044 2087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0373 | 3.0373 | 3.0373 | 0.0 | 93.42 Neigh | 0.007329 | 0.007329 | 0.007329 | 0.0 | 0.23 Comm | 0.027934 | 0.027934 | 0.027934 | 0.0 | 0.86 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.017785 | 0.017785 | 0.017785 | 0.0 | 0.55 Other | | 0.1607 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 21 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118934 -17.885096 -17.885096 -0.87171429 10.796957 -10.795394 -2.6167061 -17.885096 0 119000 -17.885112 -17.885112 -0.16733775 -0.031486294 -0.16902557 -0.3015014 -17.885112 0 119100 -17.885112 -17.885112 -0.13803731 -0.14187314 -0.16516055 -0.10707825 -17.885112 0 119200 -17.885112 -17.885112 -0.00268424 -0.007711136 -0.0087377383 0.0083961542 -17.885112 0 119300 -17.885112 -17.885112 -7.1459979e-05 -0.00072261961 0.00064895761 -0.00014071794 -17.885112 0 119400 -17.885112 -17.885112 -0.0028095106 -0.0033497898 -0.002856525 -0.002222217 -17.885112 0 119465 -17.885112 -17.885112 0.0003278656 -5.5669901e-05 -0.00049294613 0.0015322128 -17.885112 0 Loop time of 1.3274 on 1 procs for 531 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 = -17.8850955586 -17.8851122384 -17.8851122384 Force two-norm initial, final = 0.0657458 6.90309e-06 Force max component initial, final = 0.0457991 6.49951e-06 Final line search alpha, max atom move = 1 6.49951e-06 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2647 | 1.2647 | 1.2647 | 0.0 | 95.28 Neigh | 0.0024328 | 0.0024328 | 0.0024328 | 0.0 | 0.18 Comm | 0.014846 | 0.014846 | 0.014846 | 0.0 | 1.12 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00087953 | 0.00087953 | 0.00087953 | 0.0 | 0.07 Other | | 0.04436 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119465 -17.881011 -17.881011 4.7898547 11.344904 -9.7408363 12.765496 -17.881011 0 119500 -17.881136 -17.881136 1.302267 2.5842793 0.041785969 1.2807359 -17.881136 0 119600 -17.881142 -17.881142 0.051181987 0.002101647 0.062335629 0.089108684 -17.881142 0 119700 -17.881143 -17.881143 0.063193766 0.040187104 0.066269895 0.083124297 -17.881143 0 119800 -17.881143 -17.881143 0.076562655 0.018311471 0.14402212 0.067354375 -17.881143 0 119900 -17.881143 -17.881143 0.00035233945 0.009680932 0.00027174256 -0.0088956562 -17.881143 0 120000 -17.881143 -17.881143 6.5580176e-06 -4.7440776e-06 1.0380321e-05 1.4037809e-05 -17.881143 0 120100 -17.881143 -17.881143 -2.2244914e-08 -1.245026e-06 3.605265e-07 8.1776475e-07 -17.881143 0 120174 -17.881143 -17.881143 -8.9144877e-11 1.4241082e-09 2.0508558e-09 -3.7423986e-09 -17.881143 0 Loop time of 1.91141 on 1 procs for 709 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8810107668 -17.8811432666 -17.8811432666 Force two-norm initial, final = 0.0840737 5.92583e-11 Force max component initial, final = 0.054148 1.58737e-11 Final line search alpha, max atom move = 0.5 7.93683e-12 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7788 | 1.7788 | 1.7788 | 0.0 | 93.06 Neigh | 0.0079534 | 0.0079534 | 0.0079534 | 0.0 | 0.42 Comm | 0.019089 | 0.019089 | 0.019089 | 0.0 | 1.00 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.001101 | 0.001101 | 0.001101 | 0.0 | 0.06 Other | | 0.1043 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120174 -17.87161 -17.87161 11.040447 10.745003 -7.8210754 30.197414 -17.87161 0 120200 -17.872196 -17.872196 -0.64751916 -0.67904977 0.017366716 -1.2808744 -17.872196 0 120300 -17.872261 -17.872261 -0.14262027 0.61212358 -1.3649823 0.32499789 -17.872261 0 120400 -17.872266 -17.872266 -0.016806176 -0.0087631848 -0.034369982 -0.0072853613 -17.872266 0 120500 -17.872266 -17.872266 -0.044181719 -0.11825582 0.043462061 -0.057751397 -17.872266 0 120600 -17.872266 -17.872266 -0.00070112858 -0.00093391685 -0.0021434553 0.00097398643 -17.872266 0 120700 -17.872266 -17.872266 3.6724874e-05 6.0228838e-05 0.00010904276 -5.9096976e-05 -17.872266 0 120762 -17.872266 -17.872266 4.1985373e-05 0.00020971744 5.9185975e-05 -0.0001429473 -17.872266 0 Loop time of 1.94704 on 1 procs for 588 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 = -17.8716095906 -17.8722661617 -17.8722661617 Force two-norm initial, final = 0.142198 1.10772e-06 Force max component initial, final = 0.128107 8.89889e-07 Final line search alpha, max atom move = 1 8.89889e-07 Iterations, force evaluations = 588 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8433 | 1.8433 | 1.8433 | 0.0 | 94.67 Neigh | 0.024442 | 0.024442 | 0.024442 | 0.0 | 1.26 Comm | 0.01709 | 0.01709 | 0.01709 | 0.0 | 0.88 Output | 0.015464 | 0.015464 | 0.015464 | 0.0 | 0.79 Modify | 0.00087214 | 0.00087214 | 0.00087214 | 0.0 | 0.04 Other | | 0.04584 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 57 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120762 -17.858311 -17.858311 17.735834 10.494013 -4.6688087 47.382296 -17.858311 0 120800 -17.859678 -17.859678 0.016817686 0.94432069 -0.38634211 -0.50752552 -17.859678 0 120900 -17.85976 -17.85976 -0.15535509 0.30118945 -0.60021747 -0.16703726 -17.85976 0 121000 -17.859763 -17.859763 -0.046976972 -0.09804581 0.014129643 -0.05701475 -17.859763 0 121100 -17.859763 -17.859763 -0.022780811 -0.046700138 0.0059122783 -0.027554573 -17.859763 0 121200 -17.859763 -17.859763 -0.00061263384 -0.00064856024 -0.002318367 0.0011290258 -17.859763 0 121277 -17.859763 -17.859763 -0.00030465011 0.00053927287 -0.001852573 0.00039934984 -17.859763 0 Loop time of 1.70291 on 1 procs for 515 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 = -17.858311144 -17.8597627345 -17.8597627345 Force two-norm initial, final = 0.21032 8.39693e-06 Force max component initial, final = 0.201073 7.86619e-06 Final line search alpha, max atom move = 1 7.86619e-06 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5804 | 1.5804 | 1.5804 | 0.0 | 92.80 Neigh | 0.02334 | 0.02334 | 0.02334 | 0.0 | 1.37 Comm | 0.014481 | 0.014481 | 0.014481 | 0.0 | 0.85 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00064349 | 0.00064349 | 0.00064349 | 0.0 | 0.04 Other | | 0.08398 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 57 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121277 -17.843446 -17.843446 18.814575 5.638322 -3.1996578 54.005061 -17.843446 0 121300 -17.845129 -17.845129 -0.51033431 0.77362548 -1.1962827 -1.1083457 -17.845129 0 121400 -17.845362 -17.845362 -0.038160236 -0.096557633 -0.022321762 0.0043986854 -17.845362 0 121500 -17.845364 -17.845364 -0.0077424868 0.088170362 0.026092431 -0.13749025 -17.845364 0 121600 -17.845364 -17.845364 -0.00014470507 -0.00017259669 -0.00033436141 7.2842888e-05 -17.845364 0 121613 -17.845364 -17.845364 0.00017477497 -2.174518e-05 5.4748025e-05 0.00049132207 -17.845364 0 Loop time of 1.09319 on 1 procs for 336 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 = -17.843445502 -17.8453640385 -17.8453640385 Force two-norm initial, final = 0.235186 2.67328e-06 Force max component initial, final = 0.229291 2.08583e-06 Final line search alpha, max atom move = 1 2.08583e-06 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0025 | 1.0025 | 1.0025 | 0.0 | 91.70 Neigh | 0.02117 | 0.02117 | 0.02117 | 0.0 | 1.94 Comm | 0.020252 | 0.020252 | 0.020252 | 0.0 | 1.85 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.0004077 | 0.0004077 | 0.0004077 | 0.0 | 0.04 Other | | 0.04881 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 121613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121613 -17.828487 -17.828487 18.958052 1.863097 -2.5352652 57.546324 -17.828487 0 121700 -17.830541 -17.830541 -1.1581489 1.6256656 -1.9013798 -3.1987325 -17.830541 0 121800 -17.83057 -17.83057 -0.080542115 -0.15921638 -0.022656181 -0.059753787 -17.83057 0 121900 -17.830571 -17.830571 0.064104433 -0.0081890489 0.16917832 0.031324025 -17.830571 0 122000 -17.830571 -17.830571 0.010034554 -0.048654842 0.037333876 0.041424629 -17.830571 0 122100 -17.830571 -17.830571 0.033715858 0.016468596 0.043110422 0.041568557 -17.830571 0 122200 -17.830571 -17.830571 0.0066086338 -0.012972727 0.043920115 -0.011121487 -17.830571 0 122300 -17.830571 -17.830571 0.018530943 0.011253368 0.015971974 0.028367487 -17.830571 0 122400 -17.830571 -17.830571 -0.00098889367 0.00046714787 0.00081651074 -0.0042503396 -17.830571 0 122500 -17.830571 -17.830571 -0.00083291367 -0.0005927557 -0.00026910519 -0.0016368801 -17.830571 0 122600 -17.830571 -17.830571 -0.0011867104 -0.0013760408 -0.0011258203 -0.0010582702 -17.830571 0 122677 -17.830571 -17.830571 -4.0236086e-07 3.0099722e-05 -1.3524513e-05 -1.7782291e-05 -17.830571 0 Loop time of 3.33721 on 1 procs for 1064 steps with 116 atoms 62.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8284868043 -17.8305712042 -17.8305712042 Force two-norm initial, final = 0.249228 6.89918e-07 Force max component initial, final = 0.244465 1.34642e-07 Final line search alpha, max atom move = 0.5 6.73212e-08 Iterations, force evaluations = 1064 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1123 | 3.1123 | 3.1123 | 0.0 | 93.26 Neigh | 0.028214 | 0.028214 | 0.028214 | 0.0 | 0.85 Comm | 0.030435 | 0.030435 | 0.030435 | 0.0 | 0.91 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.01 Modify | 0.0016062 | 0.0016062 | 0.0016062 | 0.0 | 0.05 Other | | 0.1644 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 122677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122677 -17.81445 -17.81445 20.58578 2.7116485 -0.24543649 59.291127 -17.81445 0 122700 -17.816285 -17.816285 -1.7019587 -1.4783009 -3.2789098 -0.34866534 -17.816285 0 122800 -17.816529 -17.816529 0.075634063 0.087526004 0.095760455 0.043615729 -17.816529 0 122900 -17.816538 -17.816538 -0.061578156 -0.10400782 -0.036046145 -0.0446805 -17.816538 0 123000 -17.816539 -17.816539 0.032442177 0.03736282 0.041541631 0.018422079 -17.816539 0 123100 -17.816539 -17.816539 0.01051453 -0.017902637 0.010246288 0.03919994 -17.816539 0 123200 -17.816539 -17.816539 0.010117601 -0.00071226546 0.030329742 0.00073532655 -17.816539 0 123300 -17.816539 -17.816539 0.0033270877 0.005182595 0.0046943597 0.00010430846 -17.816539 0 123400 -17.816539 -17.816539 0.0028763331 0.0011774159 0.0063216412 0.0011299422 -17.816539 0 123500 -17.816539 -17.816539 -0.00064031732 -0.0011649264 -0.00044248203 -0.00031354348 -17.816539 0 123600 -17.816539 -17.816539 0.002120499 0.0027658404 0.0021513728 0.0014442838 -17.816539 0 123700 -17.816539 -17.816539 -0.00036128582 -0.00020941884 -0.00049983156 -0.00037460707 -17.816539 0 123740 -17.816539 -17.816539 2.5098813e-05 2.5236809e-05 2.4766657e-05 2.5292972e-05 -17.816539 0 Loop time of 3.65803 on 1 procs for 1063 steps with 116 atoms 59.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8144497782 -17.816538755 -17.816538755 Force two-norm initial, final = 0.256444 3.16189e-07 Force max component initial, final = 0.252022 1.07506e-07 Final line search alpha, max atom move = 0.5 5.37531e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3796 | 3.3796 | 3.3796 | 0.0 | 92.39 Neigh | 0.026348 | 0.026348 | 0.026348 | 0.0 | 0.72 Comm | 0.060786 | 0.060786 | 0.060786 | 0.0 | 1.66 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0016694 | 0.0016694 | 0.0016694 | 0.0 | 0.05 Other | | 0.1893 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 123740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123740 -17.802125 -17.802125 17.742199 -0.18787602 -0.64708296 54.061555 -17.802125 0 123800 -17.803813 -17.803813 -7.9300301 -13.253836 -6.8286306 -3.7076241 -17.803813 0 123900 -17.803878 -17.803878 -0.45802228 -0.43829327 -0.56115277 -0.37462079 -17.803878 0 124000 -17.803879 -17.803879 0.015993869 0.0096711576 0.040674795 -0.0023643458 -17.803879 0 124100 -17.803879 -17.803879 -0.03361503 -0.078326186 -0.09341591 0.070897007 -17.803879 0 124200 -17.803879 -17.803879 -0.039121878 -0.041355245 -0.037463699 -0.038546691 -17.803879 0 124300 -17.803879 -17.803879 -0.0052244166 0.0077360702 0.0070367585 -0.030446079 -17.803879 0 124400 -17.803879 -17.803879 0.00489341 0.0080820318 0.0073093335 -0.00071113543 -17.803879 0 124500 -17.803879 -17.803879 -0.00068576183 -0.00023555313 -0.00099112328 -0.00083060909 -17.803879 0 124523 -17.803879 -17.803879 0.00024256787 0.00062766195 -0.0011699755 0.0012700171 -17.803879 0 Loop time of 2.94691 on 1 procs for 783 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 = -17.8021251791 -17.8038788302 -17.8038788302 Force two-norm initial, final = 0.233726 7.84929e-06 Force max component initial, final = 0.229942 5.40161e-06 Final line search alpha, max atom move = 1 5.40161e-06 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6829 | 2.6829 | 2.6829 | 0.0 | 91.04 Neigh | 0.074687 | 0.074687 | 0.074687 | 0.0 | 2.53 Comm | 0.059735 | 0.059735 | 0.059735 | 0.0 | 2.03 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.01 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.04 Other | | 0.1281 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 88 Dangerous builds = 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 : 124523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124523 -17.791341 -17.791341 14.937866 -2.1584303 -0.54858905 47.520617 -17.791341 0 124600 -17.792729 -17.792729 -0.1550442 -0.70660566 0.32357446 -0.082101391 -17.792729 0 124700 -17.792738 -17.792738 -0.24673705 -0.54906194 -0.52470345 0.33355424 -17.792738 0 124800 -17.792741 -17.792741 0.3692982 0.42428282 -0.084510842 0.76812263 -17.792741 0 124900 -17.792751 -17.792751 0.12224555 0.07832179 0.34721272 -0.058797867 -17.792751 0 125000 -17.792752 -17.792752 -0.0085899107 -0.0079065674 -0.0052040336 -0.012659131 -17.792752 0 125100 -17.792752 -17.792752 -0.002297824 -0.002276701 -0.0017081961 -0.0029085751 -17.792752 0 125200 -17.792752 -17.792752 -0.0010482665 -0.00068361304 -0.00025314328 -0.0022080431 -17.792752 0 125300 -17.792752 -17.792752 1.809621e-06 6.0586178e-06 -8.5371113e-05 8.4741358e-05 -17.792752 0 125400 -17.792752 -17.792752 2.6905403e-07 -1.3489341e-06 -2.9774752e-06 5.1335714e-06 -17.792752 0 125408 -17.792752 -17.792752 1.3455708e-06 3.0395096e-06 1.4527336e-06 -4.5553069e-07 -17.792752 0 Loop time of 3.31176 on 1 procs for 885 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7913411509 -17.792752248 -17.792752248 Force two-norm initial, final = 0.205777 2.63019e-08 Force max component initial, final = 0.20224 1.29437e-08 Final line search alpha, max atom move = 1 1.29437e-08 Iterations, force evaluations = 885 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0405 | 3.0405 | 3.0405 | 0.0 | 91.81 Neigh | 0.067411 | 0.067411 | 0.067411 | 0.0 | 2.04 Comm | 0.068579 | 0.068579 | 0.068579 | 0.0 | 2.07 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0014799 | 0.0014799 | 0.0014799 | 0.0 | 0.04 Other | | 0.1336 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 125408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 125408 -17.782152 -17.782152 12.732858 -2.684005 -0.37698024 41.259559 -17.782152 0 125500 -17.783197 -17.783197 0.36836536 1.0474211 -0.2274321 0.28510704 -17.783197 0 125600 -17.783203 -17.783203 -0.005132948 0.03735333 -0.018306681 -0.034445493 -17.783203 0 125700 -17.783203 -17.783203 -0.026089719 -0.016368575 -0.034176723 -0.027723859 -17.783203 0 125800 -17.783203 -17.783203 -0.0011198363 -0.0019177671 -0.00019490799 -0.0012468338 -17.783203 0 125900 -17.783203 -17.783203 -0.00024251669 0.00020506403 -0.001509035 0.00057642088 -17.783203 0 126000 -17.783203 -17.783203 5.1398178e-05 -4.6994035e-05 -0.00014270124 0.00034388981 -17.783203 0 126100 -17.783203 -17.783203 4.7589264e-05 -5.263404e-05 9.9738055e-05 9.5663776e-05 -17.783203 0 126124 -17.783203 -17.783203 -6.2902322e-08 -1.6557759e-07 -6.3623538e-09 -1.6767023e-08 -17.783203 0 Loop time of 2.19917 on 1 procs for 716 steps with 116 atoms 71.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.78215211 -17.7832027672 -17.7832027672 Force two-norm initial, final = 0.178883 1.02686e-08 Force max component initial, final = 0.175689 2.33295e-09 Final line search alpha, max atom move = 0.5 1.16648e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0915 | 2.0915 | 2.0915 | 0.0 | 95.11 Neigh | 0.016577 | 0.016577 | 0.016577 | 0.0 | 0.75 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 1.03 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.0013335 | 0.0013335 | 0.0013335 | 0.0 | 0.06 Other | | 0.06695 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 126124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126124 -17.774437 -17.774437 11.321007 -2.1459338 0.1078517 36.001104 -17.774437 0 126200 -17.775195 -17.775195 -0.67555104 -0.76306447 -0.13701378 -1.1265749 -17.775195 0 126300 -17.775223 -17.775223 -0.046637622 -0.032144555 -0.019458443 -0.088309867 -17.775223 0 126400 -17.775223 -17.775223 -0.075062892 -0.058946682 -0.068688125 -0.09755387 -17.775223 0 126500 -17.775223 -17.775223 -0.013052273 -0.017830121 -0.015901871 -0.0054248258 -17.775223 0 126600 -17.775223 -17.775223 -0.0288702 -0.0067594117 -0.015728681 -0.064122508 -17.775223 0 126700 -17.775223 -17.775223 -0.0050633173 0.0013154049 -0.008451832 -0.0080535247 -17.775223 0 126800 -17.775223 -17.775223 -0.0036348926 0.00011236643 -0.0061006819 -0.0049163625 -17.775223 0 126900 -17.775223 -17.775223 5.3923933e-05 -0.00016996479 4.3590968e-05 0.00028814563 -17.775223 0 127000 -17.775223 -17.775223 2.8140272e-06 8.5291521e-07 9.4694086e-06 -1.8802423e-06 -17.775223 0 127068 -17.775223 -17.775223 -5.3979075e-07 6.2047407e-06 3.4861089e-06 -1.1310222e-05 -17.775223 0 Loop time of 2.57307 on 1 procs for 944 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 = -17.774437487 -17.7752234772 -17.7752234772 Force two-norm initial, final = 0.155953 5.71652e-08 Force max component initial, final = 0.153369 4.81827e-08 Final line search alpha, max atom move = 1 4.81827e-08 Iterations, force evaluations = 944 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3607 | 2.3607 | 2.3607 | 0.0 | 91.75 Neigh | 0.021072 | 0.021072 | 0.021072 | 0.0 | 0.82 Comm | 0.067136 | 0.067136 | 0.067136 | 0.0 | 2.61 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.001426 | 0.001426 | 0.001426 | 0.0 | 0.06 Other | | 0.1225 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 127068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127068 -17.76818 -17.76818 9.2157717 -2.0672421 0.13204534 29.582512 -17.76818 0 127100 -17.768664 -17.768664 -3.8533616 -5.7710147 -3.7768178 -2.0122524 -17.768664 0 127200 -17.768716 -17.768716 -0.071392895 0.0075086606 -0.087250489 -0.13443686 -17.768716 0 127300 -17.768716 -17.768716 0.028765975 0.13928636 0.052483148 -0.10547158 -17.768716 0 127400 -17.768717 -17.768717 -0.0044646266 0.016348829 -0.016002488 -0.013740221 -17.768717 0 127500 -17.768717 -17.768717 -0.00021400083 0.010116995 -0.006056935 -0.0047020624 -17.768717 0 127600 -17.768717 -17.768717 0.0013073622 0.0016023817 -0.00045450125 0.0027742061 -17.768717 0 127700 -17.768717 -17.768717 1.8490781e-05 4.2660377e-05 -9.2261757e-06 2.2038142e-05 -17.768717 0 127800 -17.768717 -17.768717 -5.5148373e-06 -7.7312011e-06 6.8249104e-06 -1.5638221e-05 -17.768717 0 127900 -17.768717 -17.768717 3.0276442e-05 1.2042888e-05 2.2004564e-05 5.6781873e-05 -17.768717 0 127948 -17.768717 -17.768717 1.5412085e-05 4.3891318e-05 -4.8568845e-07 2.8306241e-06 -17.768717 0 Loop time of 2.84378 on 1 procs for 880 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7681799315 -17.7687168311 -17.7687168311 Force two-norm initial, final = 0.128246 1.88656e-07 Force max component initial, final = 0.126078 1.87134e-07 Final line search alpha, max atom move = 1 1.87134e-07 Iterations, force evaluations = 880 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6568 | 2.6568 | 2.6568 | 0.0 | 93.42 Neigh | 0.015036 | 0.015036 | 0.015036 | 0.0 | 0.53 Comm | 0.042608 | 0.042608 | 0.042608 | 0.0 | 1.50 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.06 Other | | 0.1274 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 127948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127948 -17.763264 -17.763264 7.2179782 -1.8109792 0.12272721 23.342187 -17.763264 0 128000 -17.763575 -17.763575 0.052880274 -0.7303181 1.2243072 -0.33534825 -17.763575 0 128100 -17.76359 -17.76359 0.42777162 0.73747373 1.1184749 -0.57263379 -17.76359 0 128200 -17.763602 -17.763602 0.28980841 0.36158237 0.44636818 0.061474692 -17.763602 0 128300 -17.763603 -17.763603 -0.00032854398 -0.0015801175 -0.00038989907 0.00098438465 -17.763603 0 128400 -17.763603 -17.763603 0.0041435859 0.0064233456 0.011276782 -0.0052693702 -17.763603 0 128466 -17.763603 -17.763603 -0.00046747367 0.00034460369 -0.0011165724 -0.0006304523 -17.763603 0 Loop time of 2.10436 on 1 procs for 518 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 = -17.7632637451 -17.7636026052 -17.7636026052 Force two-norm initial, final = 0.10126 7.21733e-06 Force max component initial, final = 0.0995177 4.76166e-06 Final line search alpha, max atom move = 1 4.76166e-06 Iterations, force evaluations = 518 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9377 | 1.9377 | 1.9377 | 0.0 | 92.08 Neigh | 0.012841 | 0.012841 | 0.012841 | 0.0 | 0.61 Comm | 0.045642 | 0.045642 | 0.045642 | 0.0 | 2.17 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00090766 | 0.00090766 | 0.00090766 | 0.0 | 0.04 Other | | 0.1071 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 128466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128466 -17.759616 -17.759616 5.3292085 -1.4377043 0.094040522 17.331289 -17.759616 0 128500 -17.75979 -17.75979 -0.11096683 -0.39139974 0.013097107 0.045402134 -17.75979 0 128600 -17.759804 -17.759804 -0.11496007 -0.07564722 -0.2039969 -0.065236073 -17.759804 0 128700 -17.759804 -17.759804 -0.0062106819 -0.063594159 -0.025398383 0.070360497 -17.759804 0 128800 -17.759805 -17.759805 -0.1086582 -0.15062376 0.079220508 -0.25457136 -17.759805 0 128900 -17.759806 -17.759806 0.0002675374 0.00022487687 -0.0041355326 0.0047132679 -17.759806 0 129000 -17.759806 -17.759806 0.003173444 0.0021401605 0.0094939329 -0.0021137613 -17.759806 0 129100 -17.759806 -17.759806 -0.00013714587 -7.0789061e-05 -0.00021450868 -0.00012613988 -17.759806 0 129172 -17.759806 -17.759806 -1.777502e-08 -2.3899752e-08 -1.7353341e-07 1.4410811e-07 -17.759806 0 Loop time of 1.84547 on 1 procs for 706 steps with 116 atoms 81.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7596159739 -17.7598055762 -17.7598055762 Force two-norm initial, final = 0.0752229 5.4991e-08 Force max component initial, final = 0.0739119 1.38419e-08 Final line search alpha, max atom move = 0.5 6.92096e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7544 | 1.7544 | 1.7544 | 0.0 | 95.06 Neigh | 0.0063369 | 0.0063369 | 0.0063369 | 0.0 | 0.34 Comm | 0.020932 | 0.020932 | 0.020932 | 0.0 | 1.13 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.06 Other | | 0.06248 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129172 -17.757179 -17.757179 3.5405427 -0.99420209 0.058178449 11.557652 -17.757179 0 129200 -17.757257 -17.757257 0.051363684 -0.33788604 -0.21353707 0.70551416 -17.757257 0 129300 -17.757261 -17.757261 -0.20389665 -0.20050436 -0.077294317 -0.33389127 -17.757261 0 129400 -17.757262 -17.757262 -0.030203568 0.044616273 -0.03618127 -0.099045708 -17.757262 0 129500 -17.757263 -17.757263 -0.20839541 -0.22977956 -0.15900095 -0.23640573 -17.757263 0 129600 -17.757264 -17.757264 -0.012402128 -0.00041886713 -0.020788319 -0.015999197 -17.757264 0 129700 -17.757264 -17.757264 -0.021457987 -0.038847822 -0.0011089662 -0.024417173 -17.757264 0 129800 -17.757264 -17.757264 -0.0073717115 -0.017246212 0.0052911081 -0.01016003 -17.757264 0 129900 -17.757264 -17.757264 0.0010406632 0.00064032994 -1.1814454e-05 0.0024934743 -17.757264 0 129987 -17.757264 -17.757264 -8.5749106e-05 -0.00022227703 0.00027519168 -0.00031016197 -17.757264 0 Loop time of 2.41243 on 1 procs for 815 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 = -17.7571785849 -17.7572642997 -17.7572642997 Force two-norm initial, final = 0.0501798 2.06358e-06 Force max component initial, final = 0.0493001 1.32303e-06 Final line search alpha, max atom move = 1 1.32303e-06 Iterations, force evaluations = 815 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2581 | 2.2581 | 2.2581 | 0.0 | 93.60 Neigh | 0.0048161 | 0.0048161 | 0.0048161 | 0.0 | 0.20 Comm | 0.057526 | 0.057526 | 0.057526 | 0.0 | 2.38 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.01 Modify | 0.0014453 | 0.0014453 | 0.0014453 | 0.0 | 0.06 Other | | 0.09019 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 129987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129987 -17.755912 -17.755912 1.8338347 -0.51455408 0.01712134 5.9989369 -17.755912 0 130000 -17.75593 -17.75593 -0.11484595 -0.15848966 -0.022391709 -0.16365648 -17.75593 0 130100 -17.755935 -17.755935 -0.0055553149 -0.0068908254 0.0033673346 -0.013142454 -17.755935 0 130200 -17.755935 -17.755935 -0.0027145313 -0.0083277024 0.0054338382 -0.0052497298 -17.755935 0 130300 -17.755935 -17.755935 -7.6541192e-05 -0.00034767849 -2.0393516e-05 0.00013844843 -17.755935 0 130400 -17.755935 -17.755935 -1.5941698e-05 -5.0440297e-06 -1.1947204e-05 -3.0833859e-05 -17.755935 0 130447 -17.755935 -17.755935 2.4083191e-05 3.8296242e-05 3.4554511e-05 -6.011806e-07 -17.755935 0 Loop time of 1.20382 on 1 procs for 460 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 = -17.7559118828 -17.7559353725 -17.7559353725 Force two-norm initial, final = 0.0260462 2.20827e-07 Force max component initial, final = 0.0255927 1.63393e-07 Final line search alpha, max atom move = 1 1.63393e-07 Iterations, force evaluations = 460 919 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1472 | 1.1472 | 1.1472 | 0.0 | 95.29 Neigh | 0.0026782 | 0.0026782 | 0.0026782 | 0.0 | 0.22 Comm | 0.01292 | 0.01292 | 0.01292 | 0.0 | 1.07 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.06 Other | | 0.04024 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130447 -17.755795 -17.755795 0.19135941 -0.026047185 -0.025879509 0.62600492 -17.755795 0 130500 -17.755795 -17.755795 0.019785604 0.045741568 0.037193912 -0.02357867 -17.755795 0 130600 -17.755795 -17.755795 -0.0014543067 -0.003617029 -0.0016477302 0.00090183921 -17.755795 0 130700 -17.755795 -17.755795 0.00058468531 0.00094869945 0.0012003503 -0.00039499381 -17.755795 0 130745 -17.755795 -17.755795 8.1163146e-05 0.00035411963 0.00028254998 -0.00039318017 -17.755795 0 Loop time of 0.636579 on 1 procs for 298 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 = -17.7557950862 -17.7557953468 -17.7557953468 Force two-norm initial, final = 0.00271298 2.85054e-06 Force max component initial, final = 0.00267088 1.67752e-06 Final line search alpha, max atom move = 1 1.67752e-06 Iterations, force evaluations = 298 595 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59939 | 0.59939 | 0.59939 | 0.0 | 94.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086584 | 0.0086584 | 0.0086584 | 0.0 | 1.36 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.02 Modify | 0.00047112 | 0.00047112 | 0.00047112 | 0.0 | 0.07 Other | | 0.02795 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 130745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130745 -17.756827 -17.756827 -1.4059148 0.44771365 -0.067922941 -4.5975352 -17.756827 0 130800 -17.756841 -17.756841 -0.0020127028 -0.1376437 0.54023192 -0.40862633 -17.756841 0 130900 -17.756841 -17.756841 0.023895109 0.04372652 0.012950564 0.015008244 -17.756841 0 131000 -17.756841 -17.756841 0.0043528376 -0.0016217576 0.014207202 0.00047306862 -17.756841 0 131100 -17.756841 -17.756841 0.00045932447 0.00042824336 0.00049061226 0.00045911778 -17.756841 0 131103 -17.756841 -17.756841 1.4649643e-07 6.7564201e-06 -6.9667435e-06 6.4981267e-07 -17.756841 0 Loop time of 1.11172 on 1 procs for 358 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7568271486 -17.7568414597 -17.7568414597 Force two-norm initial, final = 0.0199846 1.91988e-07 Force max component initial, final = 0.0196157 3.60949e-08 Final line search alpha, max atom move = 0.5 1.80474e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0455 | 1.0455 | 1.0455 | 0.0 | 94.05 Neigh | 0.0020308 | 0.0020308 | 0.0020308 | 0.0 | 0.18 Comm | 0.011017 | 0.011017 | 0.011017 | 0.0 | 0.99 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00060034 | 0.00060034 | 0.00060034 | 0.0 | 0.05 Other | | 0.05245 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131103 -17.759027 -17.759027 -2.9759837 0.8848844 -0.10834917 -9.7044863 -17.759027 0 131200 -17.759091 -17.759091 0.38600521 0.59858421 0.20839858 0.35103285 -17.759091 0 131300 -17.759092 -17.759092 0.00089587484 0.011765732 -0.0061847241 -0.0028933831 -17.759092 0 131400 -17.759092 -17.759092 -0.018416689 0.043985123 -0.059485072 -0.039750119 -17.759092 0 131500 -17.759092 -17.759092 -9.4004019e-05 0.0011650621 -4.4140501e-05 -0.0014029336 -17.759092 0 131600 -17.759092 -17.759092 0.00021018697 0.00041625528 0.00023724109 -2.2935461e-05 -17.759092 0 131623 -17.759092 -17.759092 1.0548512e-05 1.1632815e-05 1.7455478e-05 2.557243e-06 -17.759092 0 Loop time of 1.44317 on 1 procs for 520 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 = -17.7590267007 -17.7590916887 -17.7590916887 Force two-norm initial, final = 0.0421572 1.32198e-07 Force max component initial, final = 0.0414024 7.44618e-08 Final line search alpha, max atom move = 1 7.44618e-08 Iterations, force evaluations = 520 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3398 | 1.3398 | 1.3398 | 0.0 | 92.84 Neigh | 0.0039957 | 0.0039957 | 0.0039957 | 0.0 | 0.28 Comm | 0.017325 | 0.017325 | 0.017325 | 0.0 | 1.20 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00098014 | 0.00098014 | 0.00098014 | 0.0 | 0.07 Other | | 0.08089 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131623 -17.762432 -17.762432 -4.5347457 1.2652681 -0.14409021 -14.725415 -17.762432 0 131700 -17.762579 -17.762579 0.069220265 -0.035962312 0.14155178 0.10207133 -17.762579 0 131800 -17.762582 -17.762582 0.081134579 -0.037783089 0.21495359 0.066233239 -17.762582 0 131900 -17.762583 -17.762583 -0.059326 -0.10754421 0.16804638 -0.23848016 -17.762583 0 132000 -17.762584 -17.762584 0.02118556 0.035032953 0.0065554454 0.021968281 -17.762584 0 132100 -17.762584 -17.762584 -0.011186118 -0.0056239857 -0.01478458 -0.013149789 -17.762584 0 132200 -17.762584 -17.762584 0.00069457775 9.6553414e-05 0.0094019665 -0.0074147867 -17.762584 0 132300 -17.762584 -17.762584 0.0042668657 0.0044076897 0.0049642659 0.0034286414 -17.762584 0 132400 -17.762584 -17.762584 -0.0020868468 -0.0022600266 -0.0017489127 -0.0022516012 -17.762584 0 132443 -17.762584 -17.762584 -2.5628449e-05 0.00030359791 -0.00012689638 -0.00025358687 -17.762584 0 Loop time of 1.94794 on 1 procs for 820 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 = -17.762431548 -17.7625841833 -17.7625841833 Force two-norm initial, final = 0.0639362 2.15766e-06 Force max component initial, final = 0.062815 1.29479e-06 Final line search alpha, max atom move = 1 1.29479e-06 Iterations, force evaluations = 820 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8182 | 1.8182 | 1.8182 | 0.0 | 93.34 Neigh | 0.010894 | 0.010894 | 0.010894 | 0.0 | 0.56 Comm | 0.040311 | 0.040311 | 0.040311 | 0.0 | 2.07 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.02 Modify | 0.0014782 | 0.0014782 | 0.0014782 | 0.0 | 0.08 Other | | 0.07671 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 132443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132443 -17.767097 -17.767097 -6.0956004 1.5654405 -0.17204064 -19.680201 -17.767097 0 132500 -17.767363 -17.767363 0.38110389 0.63904468 -0.94724866 1.4515157 -17.767363 0 132600 -17.767376 -17.767376 0.053786785 0.037647697 0.040112707 0.083599951 -17.767376 0 132700 -17.767376 -17.767376 -0.03489309 -0.02416026 -0.0056916489 -0.07482736 -17.767376 0 132800 -17.767376 -17.767376 0.062758123 0.064869327 0.045883536 0.077521505 -17.767376 0 132900 -17.767376 -17.767376 8.2765291e-05 -0.0039249332 0.0026112125 0.0015620166 -17.767376 0 133000 -17.767376 -17.767376 0.0028244912 0.0022080947 0.0047244289 0.0015409501 -17.767376 0 133060 -17.767376 -17.767376 -0.00087424405 -0.0011392621 -0.00011506871 -0.0013684013 -17.767376 0 Loop time of 1.87281 on 1 procs for 617 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 = -17.767097375 -17.7673756769 -17.7673756769 Force two-norm initial, final = 0.0853995 7.63497e-06 Force max component initial, final = 0.0839341 5.83607e-06 Final line search alpha, max atom move = 1 5.83607e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7223 | 1.7223 | 1.7223 | 0.0 | 91.96 Neigh | 0.027411 | 0.027411 | 0.027411 | 0.0 | 1.46 Comm | 0.035275 | 0.035275 | 0.035275 | 0.0 | 1.88 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0012853 | 0.0012853 | 0.0012853 | 0.0 | 0.07 Other | | 0.0863 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 133060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133060 -17.773095 -17.773095 -7.667759 1.7556425 -0.18576903 -24.57315 -17.773095 0 133100 -17.773479 -17.773479 -0.10755155 1.9270767 1.0548302 -3.3045615 -17.773479 0 133200 -17.773524 -17.773524 -0.31617975 -1.1002203 0.21213195 -0.060450872 -17.773524 0 133300 -17.773536 -17.773536 0.058551533 0.11499294 0.027804348 0.032857308 -17.773536 0 133400 -17.773538 -17.773538 0.0052196449 0.0060336534 0.005298816 0.0043264654 -17.773538 0 133500 -17.773538 -17.773538 0.00013063432 0.0020657868 -0.010536783 0.0088628995 -17.773538 0 133600 -17.773538 -17.773538 -0.00035940306 -0.014326806 0.013461512 -0.00021291507 -17.773538 0 133700 -17.773538 -17.773538 -0.00010621877 0.0027987913 0.0017101493 -0.004827597 -17.773538 0 133800 -17.773538 -17.773538 0.00054458476 -0.021345524 -0.0091628801 0.032142159 -17.773538 0 133900 -17.773538 -17.773538 0.0054983706 0.0033258133 0.0024403589 0.010728939 -17.773538 0 134000 -17.773538 -17.773538 -0.0016480521 -0.0025819452 -0.0018866965 -0.00047551464 -17.773538 0 134100 -17.773538 -17.773538 -0.00020686605 0.00055629855 0.00035954937 -0.0015364461 -17.773538 0 134200 -17.773538 -17.773538 -2.407057e-05 -3.2945918e-05 6.3532747e-05 -0.00010279854 -17.773538 0 134300 -17.773538 -17.773538 -1.3376556e-07 -5.4196318e-08 7.7584032e-07 -1.1229407e-06 -17.773538 0 134400 -17.773538 -17.773538 -4.6325514e-07 -7.0516596e-07 4.9882566e-07 -1.1834251e-06 -17.773538 0 134471 -17.773538 -17.773538 -1.0841469e-08 -3.7500005e-07 3.2177288e-07 2.0702761e-08 -17.773538 0 Loop time of 5.59993 on 1 procs for 1411 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7730946468 -17.7735379036 -17.7735379036 Force two-norm initial, final = 0.106559 2.11887e-09 Force max component initial, final = 0.104774 1.59831e-09 Final line search alpha, max atom move = 1 1.59831e-09 Iterations, force evaluations = 1411 2817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1773 | 5.1773 | 5.1773 | 0.0 | 92.45 Neigh | 0.061124 | 0.061124 | 0.061124 | 0.0 | 1.09 Comm | 0.076764 | 0.076764 | 0.076764 | 0.0 | 1.37 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.01 Modify | 0.0029256 | 0.0029256 | 0.0029256 | 0.0 | 0.05 Other | | 0.2813 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 134471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134471 -17.780554 -17.780554 -8.5245597 2.7807509 -0.064769844 -28.28966 -17.780554 0 134500 -17.7811 -17.7811 -0.42506713 -0.3184791 -0.42424956 -0.53247272 -17.7811 0 134600 -17.781176 -17.781176 -0.032436471 -0.11030741 -0.035466378 0.048464374 -17.781176 0 134700 -17.781177 -17.781177 0.02575114 0.049275963 -0.0010635657 0.029041023 -17.781177 0 134800 -17.781177 -17.781177 0.042093446 0.046890425 0.039820865 0.039569047 -17.781177 0 134900 -17.781177 -17.781177 0.0047639271 0.0022734124 0.0034317833 0.0085865855 -17.781177 0 135000 -17.781177 -17.781177 -0.00014058011 -0.00016936756 -0.00015838998 -9.3982778e-05 -17.781177 0 135078 -17.781177 -17.781177 -0.00011928306 -2.108223e-05 9.5659334e-05 -0.00043242628 -17.781177 0 Loop time of 2.27244 on 1 procs for 607 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 = -17.7805536151 -17.7811766434 -17.7811766434 Force two-norm initial, final = 0.12303 1.89279e-06 Force max component initial, final = 0.120579 1.84315e-06 Final line search alpha, max atom move = 1 1.84315e-06 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0946 | 2.0946 | 2.0946 | 0.0 | 92.17 Neigh | 0.015504 | 0.015504 | 0.015504 | 0.0 | 0.68 Comm | 0.087767 | 0.087767 | 0.087767 | 0.0 | 3.86 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.0011344 | 0.0011344 | 0.0011344 | 0.0 | 0.05 Other | | 0.07323 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 135078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135078 -17.789506 -17.789506 -10.100548 2.6687601 -0.062025621 -32.908378 -17.789506 0 135100 -17.790216 -17.790216 -1.1700613 -2.9849704 -0.41326127 -0.11195225 -17.790216 0 135200 -17.790353 -17.790353 -0.13347203 0.2052648 0.065310378 -0.67099126 -17.790353 0 135300 -17.790367 -17.790367 -0.10228587 0.02137474 -0.2407966 -0.087435752 -17.790367 0 135400 -17.79037 -17.79037 0.015724692 0.015103291 0.03131376 0.00075702687 -17.79037 0 135500 -17.79037 -17.79037 0.0038454833 0.023942187 0.014586746 -0.026992484 -17.79037 0 135600 -17.79037 -17.79037 0.00090313733 0.001280282 0.0012932266 0.0001359033 -17.79037 0 135700 -17.79037 -17.79037 0.00032816447 0.00034555841 0.00033258604 0.00030634896 -17.79037 0 135796 -17.79037 -17.79037 -2.9201822e-05 -1.0434625e-05 -3.6912828e-05 -4.0258013e-05 -17.79037 0 Loop time of 2.87902 on 1 procs for 718 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7895059543 -17.7903704633 -17.7903704633 Force two-norm initial, final = 0.14287 4.32133e-07 Force max component initial, final = 0.140212 1.71527e-07 Final line search alpha, max atom move = 1 1.71527e-07 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6943 | 2.6943 | 2.6943 | 0.0 | 93.58 Neigh | 0.025545 | 0.025545 | 0.025545 | 0.0 | 0.89 Comm | 0.048677 | 0.048677 | 0.048677 | 0.0 | 1.69 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.01 Modify | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 0.04 Other | | 0.109 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 135796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135796 -17.800046 -17.800046 -11.663495 2.2775478 0.05643333 -37.324466 -17.800046 0 135800 -17.800402 -17.800402 6.0610525 22.265426 34.46763 -38.549898 -17.800402 0 135900 -17.801162 -17.801162 -1.4796071 -1.8956823 -0.38476029 -2.1583787 -17.801162 0 136000 -17.801173 -17.801173 -0.066993464 -0.051694448 0.030007334 -0.17929328 -17.801173 0 136100 -17.801173 -17.801173 -0.014062673 -0.051467637 -0.019127311 0.028406929 -17.801173 0 136200 -17.801173 -17.801173 0.00045854953 0.00024215263 0.0015033708 -0.00036987487 -17.801173 0 136300 -17.801173 -17.801173 0.00047761435 0.00060183692 0.00032489421 0.00050611191 -17.801173 0 136400 -17.801173 -17.801173 1.6386063e-05 -3.8555393e-05 1.0017417e-06 8.6711841e-05 -17.801173 0 136494 -17.801173 -17.801173 3.1556367e-06 2.1473241e-06 3.7444901e-06 3.5750957e-06 -17.801173 0 Loop time of 1.99855 on 1 procs for 698 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 = -17.8000462967 -17.8011727993 -17.8011727993 Force two-norm initial, final = 0.161784 2.75396e-08 Force max component initial, final = 0.158952 1.59394e-08 Final line search alpha, max atom move = 1 1.59394e-08 Iterations, force evaluations = 698 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8658 | 1.8658 | 1.8658 | 0.0 | 93.36 Neigh | 0.022925 | 0.022925 | 0.022925 | 0.0 | 1.15 Comm | 0.024862 | 0.024862 | 0.024862 | 0.0 | 1.24 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.06 Other | | 0.08346 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 136494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136494 -17.812162 -17.812162 -14.217734 0.1444303 0.34273777 -43.140371 -17.812162 0 136500 -17.813117 -17.813117 2.8584427 5.7589938 5.5826497 -2.7663155 -17.813117 0 136600 -17.813642 -17.813642 0.30700724 0.51590021 -1.6469542 2.0520757 -17.813642 0 136700 -17.81365 -17.81365 -0.12349477 0.04635188 -0.20650474 -0.21033146 -17.81365 0 136800 -17.81365 -17.81365 0.11501814 0.18518812 0.048328967 0.11153732 -17.81365 0 136900 -17.813651 -17.813651 0.0013677729 0.001874058 0.0038281617 -0.001598901 -17.813651 0 137000 -17.813651 -17.813651 -0.001515265 -0.0060937794 0.0017860235 -0.00023803912 -17.813651 0 137100 -17.813651 -17.813651 0.00045600485 -0.00039799265 0.0010155807 0.00075042648 -17.813651 0 137200 -17.813651 -17.813651 0.0013337893 0.0013222469 0.0012905869 0.001388534 -17.813651 0 137262 -17.813651 -17.813651 0.00028983166 0.00023622116 0.00036019835 0.00027307549 -17.813651 0 Loop time of 2.13048 on 1 procs for 768 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 = -17.8121616181 -17.8136505339 -17.8136505339 Force two-norm initial, final = 0.186411 2.48441e-06 Force max component initial, final = 0.183627 1.5323e-06 Final line search alpha, max atom move = 1 1.5323e-06 Iterations, force evaluations = 768 1533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9778 | 1.9778 | 1.9778 | 0.0 | 92.83 Neigh | 0.031261 | 0.031261 | 0.031261 | 0.0 | 1.47 Comm | 0.041217 | 0.041217 | 0.041217 | 0.0 | 1.93 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.01 Modify | 0.0015709 | 0.0015709 | 0.0015709 | 0.0 | 0.07 Other | | 0.07835 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 137262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137262 -17.825995 -17.825995 -15.554728 -1.6866614 0.55155273 -45.529075 -17.825995 0 137300 -17.827546 -17.827546 0.57368594 1.1039441 0.46220859 0.15490517 -17.827546 0 137400 -17.827691 -17.827691 -0.14030762 -0.097276223 -0.15194093 -0.1717057 -17.827691 0 137500 -17.827693 -17.827693 -0.11312278 -0.045210413 -0.10665676 -0.18750118 -17.827693 0 137600 -17.827693 -17.827693 -0.072790418 -0.14294036 -0.026768929 -0.048661968 -17.827693 0 137700 -17.827693 -17.827693 0.0016111636 -0.0013762977 0.0059903315 0.00021945701 -17.827693 0 137800 -17.827693 -17.827693 -0.00087590062 -0.002778962 -0.00049003449 0.00064129467 -17.827693 0 137900 -17.827693 -17.827693 0.00011847849 0.00017734709 0.00013568839 4.2399981e-05 -17.827693 0 137904 -17.827693 -17.827693 3.883793e-05 -5.4792208e-05 -8.2941673e-05 0.00025424767 -17.827693 0 Loop time of 2.75468 on 1 procs for 642 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 = -17.8259950372 -17.827693039 -17.827693039 Force two-norm initial, final = 0.196949 1.16598e-06 Force max component initial, final = 0.193673 1.08157e-06 Final line search alpha, max atom move = 1 1.08157e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4669 | 2.4669 | 2.4669 | 0.0 | 89.55 Neigh | 0.097018 | 0.097018 | 0.097018 | 0.0 | 3.52 Comm | 0.068046 | 0.068046 | 0.068046 | 0.0 | 2.47 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.05 Other | | 0.1213 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 137904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137904 -17.840818 -17.840818 -15.505653 -1.5554518 1.4700998 -46.431608 -17.840818 0 138000 -17.842591 -17.842591 -3.9446492 -0.94576715 -8.4391062 -2.4490744 -17.842591 0 138100 -17.842623 -17.842623 0.0096466319 0.037920109 0.043775475 -0.052755688 -17.842623 0 138200 -17.842623 -17.842623 -0.030499581 -0.052241609 -0.19366629 0.15440916 -17.842623 0 138300 -17.842623 -17.842623 0.010526891 0.029064369 0.01139758 -0.0088812745 -17.842623 0 138400 -17.842623 -17.842623 0.0020270645 -0.0013108142 0.0036665683 0.0037254393 -17.842623 0 138500 -17.842623 -17.842623 -0.0092692427 -0.010796176 -0.015312701 -0.0016988509 -17.842623 0 138600 -17.842623 -17.842623 -0.00067092369 -0.0036748988 0.0051695478 -0.00350742 -17.842623 0 138700 -17.842623 -17.842623 -1.3255316e-05 -1.9474736e-05 -1.834568e-06 -1.8456644e-05 -17.842623 0 138715 -17.842623 -17.842623 1.9056189e-05 3.020873e-05 1.6905645e-05 1.0054192e-05 -17.842623 0 Loop time of 3.43523 on 1 procs for 811 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 = -17.8408178836 -17.8426229862 -17.8426229862 Force two-norm initial, final = 0.200898 2.50201e-07 Force max component initial, final = 0.197389 1.28329e-07 Final line search alpha, max atom move = 1 1.28329e-07 Iterations, force evaluations = 811 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2084 | 3.2084 | 3.2084 | 0.0 | 93.40 Neigh | 0.055164 | 0.055164 | 0.055164 | 0.0 | 1.61 Comm | 0.039946 | 0.039946 | 0.039946 | 0.0 | 1.16 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.01 Modify | 0.016928 | 0.016928 | 0.016928 | 0.0 | 0.49 Other | | 0.1145 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 138715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138715 -17.855725 -17.855725 -15.644716 -4.3783573 2.4311273 -44.986917 -17.855725 0 138800 -17.857415 -17.857415 0.68665092 1.8212894 -0.28733156 0.52599491 -17.857415 0 138900 -17.857446 -17.857446 -0.010691714 -0.0032802259 0.059378538 -0.088173455 -17.857446 0 139000 -17.857447 -17.857447 -0.033825898 -0.044305799 -0.045459935 -0.011711959 -17.857447 0 139100 -17.857448 -17.857448 -0.011716927 0.017333401 -0.02504416 -0.027440024 -17.857448 0 139200 -17.857448 -17.857448 -0.0095201139 -0.029024692 -0.033337165 0.033801516 -17.857448 0 139300 -17.857448 -17.857448 -0.0031179316 -0.0032702376 -0.003956686 -0.0021268711 -17.857448 0 139400 -17.857448 -17.857448 -0.0033939071 -0.0033542895 -0.0046456192 -0.0021818125 -17.857448 0 139500 -17.857448 -17.857448 0.00032903975 0.00084250994 -3.4361914e-05 0.00017897121 -17.857448 0 139531 -17.857448 -17.857448 -6.0969277e-05 -9.0948981e-05 -5.083094e-05 -4.112791e-05 -17.857448 0 Loop time of 2.28046 on 1 procs for 816 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 = -17.8557248857 -17.8574476039 -17.8574476039 Force two-norm initial, final = 0.195607 4.84328e-07 Force max component initial, final = 0.191132 3.86146e-07 Final line search alpha, max atom move = 1 3.86146e-07 Iterations, force evaluations = 816 1631 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1051 | 2.1051 | 2.1051 | 0.0 | 92.31 Neigh | 0.038558 | 0.038558 | 0.038558 | 0.0 | 1.69 Comm | 0.040403 | 0.040403 | 0.040403 | 0.0 | 1.77 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.06 Other | | 0.09476 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 62 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 : 139531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139531 -17.869353 -17.869353 -14.425185 -6.958279 3.3761694 -39.693446 -17.869353 0 139600 -17.870679 -17.870679 -0.65922777 3.2279491 -2.0137358 -3.1918965 -17.870679 0 139700 -17.870717 -17.870717 0.03310817 -0.35331007 -0.4760248 0.92865938 -17.870717 0 139800 -17.87072 -17.87072 -0.11555648 0.091515387 -0.19740743 -0.24077741 -17.87072 0 139900 -17.87072 -17.87072 -0.00017503442 0.0049001056 -0.006767093 0.0013418841 -17.87072 0 140000 -17.87072 -17.87072 -0.00012330771 -0.00011416215 0.00017785417 -0.00043361514 -17.87072 0 140100 -17.87072 -17.87072 0.0007337857 0.00088346491 0.0010367244 0.00028116777 -17.87072 0 140200 -17.87072 -17.87072 2.7380852e-05 -3.8692017e-05 -2.3450236e-05 0.00014428481 -17.87072 0 140237 -17.87072 -17.87072 -1.3550506e-07 -8.0024938e-08 -1.8480313e-07 -1.416871e-07 -17.87072 0 Loop time of 1.70161 on 1 procs for 706 steps with 116 atoms 82.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8693532461 -17.8707199677 -17.8707199677 Force two-norm initial, final = 0.174686 3.92193e-08 Force max component initial, final = 0.168545 7.30759e-09 Final line search alpha, max atom move = 0.5 3.65379e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5672 | 1.5672 | 1.5672 | 0.0 | 92.10 Neigh | 0.023126 | 0.023126 | 0.023126 | 0.0 | 1.36 Comm | 0.022274 | 0.022274 | 0.022274 | 0.0 | 1.31 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0012488 | 0.0012488 | 0.0012488 | 0.0 | 0.07 Other | | 0.08748 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 140237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140237 -17.879931 -17.879931 -10.777125 -8.9157792 6.2909175 -29.706512 -17.879931 0 140300 -17.880655 -17.880655 0.087027898 0.10727175 0.12433726 0.029474678 -17.880655 0 140400 -17.880671 -17.880671 -0.16814031 -0.38061297 -0.24887715 0.12506918 -17.880671 0 140500 -17.880673 -17.880673 -0.13522365 -0.2676288 -0.31729224 0.17925009 -17.880673 0 140600 -17.880677 -17.880677 -0.16797639 -0.15954359 -0.14790104 -0.19648453 -17.880677 0 140700 -17.880679 -17.880679 -1.7169698e-05 -0.00034012919 0.0024459403 -0.0021573202 -17.880679 0 140800 -17.880679 -17.880679 0.00097207729 0.0015019219 0.0018717966 -0.00045748655 -17.880679 0 140809 -17.880679 -17.880679 -0.00039378368 -0.00094519055 -4.4256652e-05 -0.00019190383 -17.880679 0 Loop time of 2.31912 on 1 procs for 572 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 = -17.8799311851 -17.8806788869 -17.8806788869 Force two-norm initial, final = 0.136503 4.53963e-06 Force max component initial, final = 0.126072 4.01014e-06 Final line search alpha, max atom move = 1 4.01014e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1477 | 2.1477 | 2.1477 | 0.0 | 92.61 Neigh | 0.045153 | 0.045153 | 0.045153 | 0.0 | 1.95 Comm | 0.018598 | 0.018598 | 0.018598 | 0.0 | 0.80 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00098324 | 0.00098324 | 0.00098324 | 0.0 | 0.04 Other | | 0.1065 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 140809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140809 -17.885667 -17.885667 -5.833557 -10.522884 8.7132449 -15.691031 -17.885667 0 140900 -17.885868 -17.885868 0.41693413 1.7136754 0.3488677 -0.81174074 -17.885868 0 141000 -17.885876 -17.885876 -0.021096555 -0.06475351 -0.048959333 0.050423177 -17.885876 0 141100 -17.885876 -17.885876 -0.011077791 -0.019358932 -0.026118658 0.012244217 -17.885876 0 141200 -17.885877 -17.885877 -0.016894355 -0.0057699082 -0.027040502 -0.017872656 -17.885877 0 141300 -17.885877 -17.885877 -0.0028997994 -0.0011739418 -0.00417655 -0.0033489063 -17.885877 0 141400 -17.885877 -17.885877 -0.00057863235 0.00031252833 5.5924712e-05 -0.0021043501 -17.885877 0 141500 -17.885877 -17.885877 -8.1005647e-05 -0.00045610142 0.00032645462 -0.00011337015 -17.885877 0 141600 -17.885877 -17.885877 -1.401344e-05 5.9328616e-06 5.414289e-06 -5.3387469e-05 -17.885877 0 141700 -17.885877 -17.885877 -4.9340494e-05 3.7864812e-05 -7.654028e-05 -0.00010934601 -17.885877 0 141779 -17.885877 -17.885877 -6.8722537e-07 9.3345692e-06 -1.0666154e-05 -7.3009176e-07 -17.885877 0 Loop time of 3.60119 on 1 procs for 970 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 = -17.8856667502 -17.8858765069 -17.8858765069 Force two-norm initial, final = 0.0892207 7.33058e-08 Force max component initial, final = 0.0665683 4.52326e-08 Final line search alpha, max atom move = 1 4.52326e-08 Iterations, force evaluations = 970 1937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3655 | 3.3655 | 3.3655 | 0.0 | 93.45 Neigh | 0.05055 | 0.05055 | 0.05055 | 0.0 | 1.40 Comm | 0.057805 | 0.057805 | 0.057805 | 0.0 | 1.61 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.01 Modify | 0.0017509 | 0.0017509 | 0.0017509 | 0.0 | 0.05 Other | | 0.1253 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 141779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141779 -17.886097 -17.886097 -0.31511904 -11.079959 10.718692 -0.58409015 -17.886097 0 141800 -17.886108 -17.886108 -0.020535584 -0.073401646 0.036960335 -0.025165442 -17.886108 0 141900 -17.886108 -17.886108 0.0097658706 0.0084597878 -0.0011433754 0.021981199 -17.886108 0 142000 -17.886108 -17.886108 -0.001765901 -0.0015170278 -0.00035283471 -0.0034278405 -17.886108 0 142100 -17.886108 -17.886108 -0.0003820647 -0.00066885222 -0.00022847263 -0.00024886926 -17.886108 0 142151 -17.886108 -17.886108 -2.2892135e-05 2.6608865e-05 2.5289535e-05 -0.00012057481 -17.886108 0 Loop time of 0.996025 on 1 procs for 372 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 = -17.8860968279 -17.8861082522 -17.8861082522 Force two-norm initial, final = 0.0654391 1.00909e-06 Force max component initial, final = 0.0469978 5.11441e-07 Final line search alpha, max atom move = 1 5.11441e-07 Iterations, force evaluations = 372 743 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93287 | 0.93287 | 0.93287 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01138 | 0.01138 | 0.01138 | 0.0 | 1.14 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00059319 | 0.00059319 | 0.00059319 | 0.0 | 0.06 Other | | 0.05106 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142151 -17.881285 -17.881285 5.6076615 1.0905524 0.62648177 15.10595 -17.881285 0 142200 -17.88145 -17.88145 0.019391371 -0.12197141 0.22662794 -0.046482421 -17.88145 0 142300 -17.881457 -17.881457 0.093592551 0.11443298 0.063069653 0.10327502 -17.881457 0 142400 -17.881457 -17.881457 0.028146489 0.050015038 0.045398195 -0.010973766 -17.881457 0 142500 -17.881457 -17.881457 0.0097609226 -0.022590008 -0.037901253 0.089774029 -17.881457 0 142600 -17.881457 -17.881457 -0.00068664482 -0.0021102416 -0.00046642265 0.00051672983 -17.881457 0 142700 -17.881457 -17.881457 -4.9998476e-05 -4.4030749e-05 6.0711222e-07 -0.00010657179 -17.881457 0 142740 -17.881457 -17.881457 0.00013453917 -7.472954e-06 8.4711476e-05 0.00032637897 -17.881457 0 Loop time of 1.45205 on 1 procs for 589 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 = -17.8812854685 -17.8814574112 -17.8814574112 Force two-norm initial, final = 0.0655219 1.43343e-06 Force max component initial, final = 0.0640743 1.38432e-06 Final line search alpha, max atom move = 1 1.38432e-06 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2993 | 1.2993 | 1.2993 | 0.0 | 89.48 Neigh | 0.011163 | 0.011163 | 0.011163 | 0.0 | 0.77 Comm | 0.036 | 0.036 | 0.036 | 0.0 | 2.48 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.07 Other | | 0.1043 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 142740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142740 -17.876681 -17.876681 5.8550162 -8.7463688 10.894714 15.416703 -17.876681 0 142800 -17.876862 -17.876862 -0.14374452 0.05491795 -0.2800509 -0.20610061 -17.876862 0 142900 -17.876866 -17.876866 0.022932434 -0.028440819 0.014868475 0.082369646 -17.876866 0 143000 -17.876866 -17.876866 -0.023693966 -0.024997855 -0.016632792 -0.029451252 -17.876866 0 143100 -17.876866 -17.876866 0.00040505406 0.00080831965 0.00045770307 -5.0860532e-05 -17.876866 0 143124 -17.876866 -17.876866 0.0010043311 0.0013626095 0.00083483794 0.00081554593 -17.876866 0 Loop time of 1.61137 on 1 procs for 384 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 = -17.876681342 -17.8768659855 -17.8768659855 Force two-norm initial, final = 0.089189 9.7631e-06 Force max component initial, final = 0.0654027 5.78288e-06 Final line search alpha, max atom move = 1 5.78288e-06 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4954 | 1.4954 | 1.4954 | 0.0 | 92.80 Neigh | 0.014354 | 0.014354 | 0.014354 | 0.0 | 0.89 Comm | 0.014297 | 0.014297 | 0.014297 | 0.0 | 0.89 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.05 Other | | 0.08638 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 143124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143124 -17.87002 -17.87002 7.9600776 -8.6619192 10.568909 21.973243 -17.87002 0 143200 -17.870367 -17.870367 -1.0844442 -3.1150513 -0.12954718 -0.0087341892 -17.870367 0 143300 -17.870374 -17.870374 0.077728581 0.070862767 0.10880254 0.053520435 -17.870374 0 143400 -17.870374 -17.870374 0.0028319697 -0.0069661889 -0.0060836798 0.021545778 -17.870374 0 143500 -17.870374 -17.870374 -0.0092006708 -0.010814556 -0.0088472904 -0.0079401662 -17.870374 0 143600 -17.870374 -17.870374 0.00042769079 0.00020780793 0.00081887677 0.00025638766 -17.870374 0 143656 -17.870374 -17.870374 1.6183819e-06 9.0324977e-05 -4.4681266e-05 -4.0788565e-05 -17.870374 0 Loop time of 2.54431 on 1 procs for 532 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 = -17.8700200717 -17.8703739174 -17.8703739174 Force two-norm initial, final = 0.111283 5.72285e-07 Force max component initial, final = 0.0932332 3.83417e-07 Final line search alpha, max atom move = 1 3.83417e-07 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3742 | 2.3742 | 2.3742 | 0.0 | 93.32 Neigh | 0.014099 | 0.014099 | 0.014099 | 0.0 | 0.55 Comm | 0.043596 | 0.043596 | 0.043596 | 0.0 | 1.71 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.0010765 | 0.0010765 | 0.0010765 | 0.0 | 0.04 Other | | 0.1111 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 143656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143656 -17.862935 -17.862935 8.3394183 -7.4763428 8.6624701 23.832128 -17.862935 0 143700 -17.863345 -17.863345 -0.33497346 0.074943396 -0.075847006 -1.0040168 -17.863345 0 143800 -17.86337 -17.86337 0.038163886 0.036331556 0.090320126 -0.012160023 -17.86337 0 143900 -17.863371 -17.863371 0.09032673 0.07531737 0.059882697 0.13578012 -17.863371 0 144000 -17.863371 -17.863371 0.041326923 0.052954252 0.026418956 0.04460756 -17.863371 0 144100 -17.863372 -17.863372 0.0031186786 0.0044838212 -0.0020473571 0.0069195717 -17.863372 0 144200 -17.863372 -17.863372 -0.0005792298 -0.00045545135 -0.00072989614 -0.00055234191 -17.863372 0 144254 -17.863372 -17.863372 9.3231202e-06 3.3899159e-05 7.2306645e-06 -1.3160463e-05 -17.863372 0 Loop time of 2.84334 on 1 procs for 598 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 = -17.8629346118 -17.8633716909 -17.8633716909 Force two-norm initial, final = 0.113887 1.97248e-07 Force max component initial, final = 0.101144 1.43932e-07 Final line search alpha, max atom move = 1 1.43932e-07 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6447 | 2.6447 | 2.6447 | 0.0 | 93.01 Neigh | 0.032581 | 0.032581 | 0.032581 | 0.0 | 1.15 Comm | 0.047757 | 0.047757 | 0.047757 | 0.0 | 1.68 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.04 Other | | 0.117 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144254 -17.856481 -17.856481 7.7738937 -5.9886937 7.0455531 22.264822 -17.856481 0 144300 -17.856814 -17.856814 -0.17238148 2.706924 -2.568639 -0.65542943 -17.856814 0 144400 -17.856831 -17.856831 0.065189918 0.31475803 -0.056375592 -0.062812687 -17.856831 0 144500 -17.856831 -17.856831 0.0023041096 0.0096263242 0.013730375 -0.01644437 -17.856831 0 144600 -17.856831 -17.856831 -0.011193419 0.033044927 -0.033301661 -0.033323524 -17.856831 0 144700 -17.856831 -17.856831 -0.001682438 -0.0019817523 -0.0019853224 -0.0010802391 -17.856831 0 144800 -17.856831 -17.856831 -0.0020787808 0.000701199 0.0006885994 -0.0076261408 -17.856831 0 144900 -17.856831 -17.856831 2.589819e-05 1.1349986e-05 7.0521538e-05 -4.1769533e-06 -17.856831 0 144960 -17.856831 -17.856831 -2.9019784e-11 -3.202004e-08 1.7653884e-08 1.4279097e-08 -17.856831 0 Loop time of 3.28897 on 1 procs for 706 steps with 116 atoms 50.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.856480897 -17.8568312014 -17.8568312014 Force two-norm initial, final = 0.103936 8.58796e-09 Force max component initial, final = 0.0945191 1.75732e-09 Final line search alpha, max atom move = 0.5 8.78658e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1016 | 3.1016 | 3.1016 | 0.0 | 94.30 Neigh | 0.017288 | 0.017288 | 0.017288 | 0.0 | 0.53 Comm | 0.037871 | 0.037871 | 0.037871 | 0.0 | 1.15 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.04 Other | | 0.1306 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 37 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 144960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144960 -17.851043 -17.851043 6.4997493 -5.0223006 5.7732598 18.748289 -17.851043 0 145000 -17.851276 -17.851276 1.1237118 0.61549319 2.5273196 0.22832252 -17.851276 0 145100 -17.851288 -17.851288 0.33420774 0.16854924 0.74566752 0.088406463 -17.851288 0 145200 -17.851291 -17.851291 -0.00033789443 -0.0019447444 -0.0013605364 0.0022915975 -17.851291 0 145300 -17.851291 -17.851291 0.0011313157 0.0050079878 0.0043561817 -0.0059702225 -17.851291 0 145400 -17.851291 -17.851291 -0.0024451414 -0.0012372015 -0.0028745381 -0.0032236846 -17.851291 0 145500 -17.851291 -17.851291 -1.0325047e-06 -1.0758739e-06 7.5647908e-06 -9.586431e-06 -17.851291 0 145600 -17.851291 -17.851291 3.0374499e-06 -5.9404383e-07 3.6417242e-06 6.0646694e-06 -17.851291 0 145700 -17.851291 -17.851291 3.9491232e-07 3.8599778e-07 2.1981414e-07 5.7892505e-07 -17.851291 0 145800 -17.851291 -17.851291 -2.9369942e-08 -7.5068689e-08 8.6586929e-10 -1.3907007e-08 -17.851291 0 145900 -17.851291 -17.851291 -1.5681608e-09 1.9397511e-09 3.0451666e-09 -9.6894002e-09 -17.851291 0 145954 -17.851291 -17.851291 1.5135333e-08 -3.5275054e-10 1.7503414e-08 2.8255337e-08 -17.851291 0 Loop time of 4.72401 on 1 procs for 994 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 = -17.851043329 -17.8512910384 -17.8512910384 Force two-norm initial, final = 0.0873048 1.42548e-10 Force max component initial, final = 0.0796093 1.19973e-10 Final line search alpha, max atom move = 1 1.19973e-10 Iterations, force evaluations = 994 1985 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4197 | 4.4197 | 4.4197 | 0.0 | 93.56 Neigh | 0.010755 | 0.010755 | 0.010755 | 0.0 | 0.23 Comm | 0.070343 | 0.070343 | 0.070343 | 0.0 | 1.49 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.01 Modify | 0.0019 | 0.0019 | 0.0019 | 0.0 | 0.04 Other | | 0.221 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 145954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145954 -17.846967 -17.846967 5.1606206 -3.1011988 4.3950997 14.187961 -17.846967 0 146000 -17.847098 -17.847098 0.16638528 0.58227827 0.15744583 -0.24056827 -17.847098 0 146100 -17.847108 -17.847108 -0.063666501 -0.062557402 0.044982676 -0.17342478 -17.847108 0 146200 -17.847109 -17.847109 -0.031794705 -0.027889636 -0.057828129 -0.0096663514 -17.847109 0 146300 -17.847109 -17.847109 -0.03058395 -0.042078257 0.010845763 -0.060519354 -17.847109 0 146400 -17.847109 -17.847109 0.0038283162 0.0066160957 0.0074073109 -0.0025384581 -17.847109 0 146500 -17.847109 -17.847109 0.003969379 0.0048534309 0.0045102805 0.0025444255 -17.847109 0 146600 -17.847109 -17.847109 0.0050648515 0.0048196729 0.0045567217 0.0058181599 -17.847109 0 146657 -17.847109 -17.847109 0.00015471621 9.7281032e-05 0.0001142845 0.0002525831 -17.847109 0 Loop time of 3.16557 on 1 procs for 703 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 = -17.8469667343 -17.8471088718 -17.8471088718 Force two-norm initial, final = 0.0654358 1.66946e-06 Force max component initial, final = 0.0602573 1.07272e-06 Final line search alpha, max atom move = 1 1.07272e-06 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9498 | 2.9498 | 2.9498 | 0.0 | 93.18 Neigh | 0.025178 | 0.025178 | 0.025178 | 0.0 | 0.80 Comm | 0.05382 | 0.05382 | 0.05382 | 0.0 | 1.70 Output | 0.00025463 | 0.00025463 | 0.00025463 | 0.0 | 0.01 Modify | 0.013684 | 0.013684 | 0.013684 | 0.0 | 0.43 Other | | 0.1228 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 146657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146657 -17.84434 -17.84434 3.2654591 -1.8471759 2.7122456 8.9313076 -17.84434 0 146700 -17.844394 -17.844394 0.13143571 0.36283637 -0.037631229 0.069101997 -17.844394 0 146800 -17.844397 -17.844397 -0.00066969893 -0.0030775767 -0.0094747004 0.01054318 -17.844397 0 146900 -17.844397 -17.844397 0.0030557179 0.00069432016 -0.015749912 0.024222746 -17.844397 0 147000 -17.844397 -17.844397 -0.00083655503 0.00053565981 -0.010180615 0.0071352902 -17.844397 0 147100 -17.844397 -17.844397 0.0021822487 0.0010819415 0.0025583082 0.0029064964 -17.844397 0 147200 -17.844397 -17.844397 4.5253769e-05 -0.00025111271 -0.00059596248 0.00098283649 -17.844397 0 147300 -17.844397 -17.844397 -1.6309083e-05 -1.3259798e-05 -3.3926402e-05 -1.7410472e-06 -17.844397 0 147368 -17.844397 -17.844397 2.9464663e-07 5.3618511e-07 2.2191734e-07 1.2583744e-07 -17.844397 0 Loop time of 3.3969 on 1 procs for 711 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8443400406 -17.8443966508 -17.8443966508 Force two-norm initial, final = 0.0410349 2.62018e-09 Force max component initial, final = 0.0379381 2.27788e-09 Final line search alpha, max atom move = 1 2.27788e-09 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1789 | 3.1789 | 3.1789 | 0.0 | 93.58 Neigh | 0.0069599 | 0.0069599 | 0.0069599 | 0.0 | 0.20 Comm | 0.0283 | 0.0283 | 0.0283 | 0.0 | 0.83 Output | 0.00030398 | 0.00030398 | 0.00030398 | 0.0 | 0.01 Modify | 0.0016844 | 0.0016844 | 0.0016844 | 0.0 | 0.05 Other | | 0.1808 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147368 -17.843251 -17.843251 1.6622452 -0.1391047 1.5214402 3.6044 -17.843251 0 147400 -17.843259 -17.843259 0.028859458 0.0066645619 -0.31652591 0.39643972 -17.843259 0 147500 -17.84326 -17.84326 0.013305331 2.7981725e-05 0.037194445 0.002693566 -17.84326 0 147600 -17.84326 -17.84326 0.015339728 0.025999956 -0.0018742151 0.021893443 -17.84326 0 147700 -17.84326 -17.84326 0.0008807393 0.00020580787 0.0018502346 0.00058617546 -17.84326 0 147792 -17.84326 -17.84326 9.6153455e-07 2.941743e-05 -5.8172158e-05 3.1639332e-05 -17.84326 0 Loop time of 1.86228 on 1 procs for 424 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8432505664 -17.8432597312 -17.8432597312 Force two-norm initial, final = 0.0168666 3.33228e-07 Force max component initial, final = 0.0153123 2.47138e-07 Final line search alpha, max atom move = 1 2.47138e-07 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7247 | 1.7247 | 1.7247 | 0.0 | 92.61 Neigh | 0.0035021 | 0.0035021 | 0.0035021 | 0.0 | 0.19 Comm | 0.01704 | 0.01704 | 0.01704 | 0.0 | 0.92 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0010529 | 0.0010529 | 0.0010529 | 0.0 | 0.06 Other | | 0.1158 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147792 -17.843741 -17.843741 -0.69119731 0.78038387 -0.84825033 -2.0057255 -17.843741 0 147800 -17.843743 -17.843743 0.20835248 0.32885965 0.23483411 0.061363678 -17.843743 0 147900 -17.843744 -17.843744 0.088486817 0.094672589 0.14873796 0.022049898 -17.843744 0 148000 -17.843744 -17.843744 -0.055050017 -0.057551198 -0.068204205 -0.039394649 -17.843744 0 148100 -17.843744 -17.843744 -0.018568872 -0.041822481 -0.031249195 0.017365061 -17.843744 0 148200 -17.843744 -17.843744 -0.00035392166 0.00039429204 0.00030885919 -0.0017649162 -17.843744 0 148300 -17.843744 -17.843744 -4.5425288e-05 -9.8319399e-05 -9.9424816e-05 6.1468352e-05 -17.843744 0 148400 -17.843744 -17.843744 6.5265965e-05 0.00011365694 0.00010930248 -2.7161525e-05 -17.843744 0 148500 -17.843744 -17.843744 -5.8365538e-08 6.6443068e-08 -2.6371681e-07 2.2177125e-08 -17.843744 0 148600 -17.843744 -17.843744 -1.0771443e-08 3.1491847e-08 4.2596146e-08 -1.0640232e-07 -17.843744 0 148605 -17.843744 -17.843744 9.052038e-08 1.5788156e-07 5.3026798e-08 6.0652784e-08 -17.843744 0 Loop time of 2.79578 on 1 procs for 813 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 = -17.8437409836 -17.8437443575 -17.8437443575 Force two-norm initial, final = 0.0099652 7.54544e-10 Force max component initial, final = 0.0085212 6.70723e-10 Final line search alpha, max atom move = 1 6.70723e-10 Iterations, force evaluations = 813 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5813 | 2.5813 | 2.5813 | 0.0 | 92.33 Neigh | 0.0014129 | 0.0014129 | 0.0014129 | 0.0 | 0.05 Comm | 0.056056 | 0.056056 | 0.056056 | 0.0 | 2.01 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.01 Modify | 0.0016048 | 0.0016048 | 0.0016048 | 0.0 | 0.06 Other | | 0.155 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 148605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148605 -17.845868 -17.845868 -2.6330127 1.5669926 -2.1441339 -7.321897 -17.845868 0 148700 -17.845908 -17.845908 0.13493862 0.14330094 0.039401539 0.22211339 -17.845908 0 148800 -17.845908 -17.845908 0.0036024652 0.0067515957 -0.0024620631 0.006517863 -17.845908 0 148900 -17.845908 -17.845908 -0.0039302969 -0.0053614125 -0.0045438369 -0.0018856411 -17.845908 0 149000 -17.845908 -17.845908 -0.0012862362 -0.0012257021 -0.000377623 -0.0022553836 -17.845908 0 149058 -17.845908 -17.845908 1.4015598e-05 3.2904354e-05 2.2034009e-05 -1.2891569e-05 -17.845908 0 Loop time of 1.52913 on 1 procs for 453 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 = -17.8458678369 -17.8459082604 -17.8459082604 Force two-norm initial, final = 0.0336024 2.9891e-07 Force max component initial, final = 0.0311056 1.39772e-07 Final line search alpha, max atom move = 1 1.39772e-07 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3827 | 1.3827 | 1.3827 | 0.0 | 90.42 Neigh | 0.017582 | 0.017582 | 0.017582 | 0.0 | 1.15 Comm | 0.016347 | 0.016347 | 0.016347 | 0.0 | 1.07 Output | 0.00014853 | 0.00014853 | 0.00014853 | 0.0 | 0.01 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.06 Other | | 0.1114 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 12 Dangerous builds = 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 : 149058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149058 -17.849443 -17.849443 -4.3800975 2.684386 -3.6474004 -12.177278 -17.849443 0 149100 -17.849551 -17.849551 0.29407204 -0.012339153 0.40012735 0.49442793 -17.849551 0 149200 -17.849557 -17.849557 0.022575492 0.065210144 0.0058704387 -0.0033541071 -17.849557 0 149300 -17.849557 -17.849557 -0.0085800376 -0.0051559922 -0.024345788 0.0037616676 -17.849557 0 149400 -17.849557 -17.849557 0.023448759 0.062613757 0.035332762 -0.027600242 -17.849557 0 149500 -17.849557 -17.849557 0.0010327776 -0.003508245 0.00245684 0.0041497376 -17.849557 0 149600 -17.849557 -17.849557 -0.0012350623 -0.0015080901 -0.0015153971 -0.00068169976 -17.849557 0 149700 -17.849557 -17.849557 5.6906602e-07 1.1632124e-05 -7.6730208e-07 -9.1576234e-06 -17.849557 0 149764 -17.849557 -17.849557 -3.1230055e-08 -4.5853452e-08 -3.4832884e-08 -1.3003829e-08 -17.849557 0 Loop time of 3.22828 on 1 procs for 706 steps with 116 atoms 48.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8494430753 -17.8495571097 -17.8495571097 Force two-norm initial, final = 0.0560467 2.13679e-08 Force max component initial, final = 0.0517281 5.96403e-09 Final line search alpha, max atom move = 0.5 2.98201e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0839 | 3.0839 | 3.0839 | 0.0 | 95.53 Neigh | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.34 Comm | 0.025779 | 0.025779 | 0.025779 | 0.0 | 0.80 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.01 Modify | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.04 Other | | 0.1059 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 149764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149764 -17.85439 -17.85439 -4.8024589 5.3306156 -4.4741361 -15.263856 -17.85439 0 149800 -17.854574 -17.854574 -1.7591156 -2.9992431 -1.7191529 -0.55895078 -17.854574 0 149900 -17.854589 -17.854589 -0.36371693 -0.68189982 -0.30589218 -0.10335878 -17.854589 0 150000 -17.854591 -17.854591 -0.19089568 -0.1519631 -0.065389757 -0.35533419 -17.854591 0 150100 -17.854591 -17.854591 -0.0077564672 0.070026997 -0.071219886 -0.022076513 -17.854591 0 150200 -17.854591 -17.854591 -0.0077711159 -0.018498958 -0.01042539 0.0056109997 -17.854591 0 150300 -17.854591 -17.854591 -0.021825127 -0.047594616 -0.0065777831 -0.011302981 -17.854591 0 150358 -17.854591 -17.854591 0.00018706723 -0.00080256855 0.00042209535 0.00094167489 -17.854591 0 Loop time of 1.81825 on 1 procs for 594 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 = -17.854389562 -17.8545913083 -17.8545913083 Force two-norm initial, final = 0.0724112 5.8767e-06 Force max component initial, final = 0.06483 3.99973e-06 Final line search alpha, max atom move = 1 3.99973e-06 Iterations, force evaluations = 594 1187 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6671 | 1.6671 | 1.6671 | 0.0 | 91.69 Neigh | 0.038391 | 0.038391 | 0.038391 | 0.0 | 2.11 Comm | 0.057644 | 0.057644 | 0.057644 | 0.0 | 3.17 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00098133 | 0.00098133 | 0.00098133 | 0.0 | 0.05 Other | | 0.05398 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 150358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150358 -17.860483 -17.860483 -6.0027243 6.0575567 -5.5099792 -18.55575 -17.860483 0 150400 -17.86076 -17.86076 -0.75938135 -1.376656 -0.76101539 -0.14047271 -17.86076 0 150500 -17.860773 -17.860773 -0.37684947 -0.79537084 0.04275387 -0.37793146 -17.860773 0 150600 -17.860775 -17.860775 -0.0063493456 -0.12742901 0.42259512 -0.31421415 -17.860775 0 150700 -17.860776 -17.860776 -0.10788405 0.0075242384 -0.075137977 -0.25603842 -17.860776 0 150800 -17.860777 -17.860777 0.0095410376 0.0092958233 0.017941084 0.0013862057 -17.860777 0 150900 -17.860777 -17.860777 0.0040837491 -7.0652908e-06 0.004619898 0.0076384145 -17.860777 0 151000 -17.860777 -17.860777 0.0022837788 0.001691984 0.0055678268 -0.00040847441 -17.860777 0 151100 -17.860777 -17.860777 -0.0010343269 -0.00083212494 -0.0017036111 -0.00056724477 -17.860777 0 151200 -17.860777 -17.860777 1.1211598e-05 -0.00012444204 -0.00033848795 0.00049656479 -17.860777 0 151300 -17.860777 -17.860777 1.3573015e-05 9.2433822e-06 1.1737928e-05 1.9737733e-05 -17.860777 0 151321 -17.860777 -17.860777 5.5906385e-06 2.0231999e-05 2.2920915e-06 -5.7521747e-06 -17.860777 0 Loop time of 4.00522 on 1 procs for 963 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 = -17.8604831158 -17.8607767424 -17.8607767424 Force two-norm initial, final = 0.0875335 9.05143e-08 Force max component initial, final = 0.0787968 8.5887e-08 Final line search alpha, max atom move = 1 8.5887e-08 Iterations, force evaluations = 963 1925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6569 | 3.6569 | 3.6569 | 0.0 | 91.30 Neigh | 0.029895 | 0.029895 | 0.029895 | 0.0 | 0.75 Comm | 0.085673 | 0.085673 | 0.085673 | 0.0 | 2.14 Output | 0.0014811 | 0.0014811 | 0.0014811 | 0.0 | 0.04 Modify | 0.0068042 | 0.0068042 | 0.0068042 | 0.0 | 0.17 Other | | 0.2245 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 151321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151321 -17.867254 -17.867254 -8.103428 5.0936019 -7.1796487 -22.224237 -17.867254 0 151400 -17.867634 -17.867634 -0.012870248 -0.14188175 0.12186991 -0.0185989 -17.867634 0 151500 -17.867639 -17.867639 0.024639536 0.028258534 0.011718625 0.033941448 -17.867639 0 151600 -17.867639 -17.867639 -0.013712967 -0.022979644 -0.034798149 0.016638892 -17.867639 0 151700 -17.867639 -17.867639 -0.0019623369 -0.00020316825 -0.0052381667 -0.00044567567 -17.867639 0 151800 -17.867639 -17.867639 -1.1704733e-05 9.8791803e-06 5.5359619e-06 -5.0529341e-05 -17.867639 0 151900 -17.867639 -17.867639 7.283228e-07 -8.8736768e-07 3.6961541e-06 -6.2381805e-07 -17.867639 0 151948 -17.867639 -17.867639 -3.9737449e-06 -1.4054364e-06 5.285657e-06 -1.5801455e-05 -17.867639 0 Loop time of 1.93192 on 1 procs for 627 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8672543376 -17.8676391176 -17.8676391176 Force two-norm initial, final = 0.102977 7.14416e-08 Force max component initial, final = 0.0943547 6.70899e-08 Final line search alpha, max atom move = 1 6.70899e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7714 | 1.7714 | 1.7714 | 0.0 | 91.69 Neigh | 0.03283 | 0.03283 | 0.03283 | 0.0 | 1.70 Comm | 0.044482 | 0.044482 | 0.044482 | 0.0 | 2.30 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.01 Modify | 0.00099373 | 0.00099373 | 0.00099373 | 0.0 | 0.05 Other | | 0.08204 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 151948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151948 -17.873957 -17.873957 -8.1699876 7.0983395 -10.082696 -21.525606 -17.873957 0 152000 -17.874304 -17.874304 -0.30102893 0.11444456 -0.80783297 -0.20969838 -17.874304 0 152100 -17.874323 -17.874323 -0.029979514 -0.11156462 -0.12635982 0.1479859 -17.874323 0 152200 -17.874323 -17.874323 -0.036644025 -0.041335238 -0.016127881 -0.052468956 -17.874323 0 152300 -17.874323 -17.874323 -0.0010488996 0.0020484962 -0.0016633548 -0.0035318403 -17.874323 0 152400 -17.874323 -17.874323 -0.0089240863 -0.016310993 -0.0078394788 -0.0026217872 -17.874323 0 152500 -17.874323 -17.874323 -4.3392644e-05 -0.0005118867 0.0024445108 -0.002062802 -17.874323 0 152600 -17.874323 -17.874323 0.0026022735 0.0016069451 0.0026062075 0.003593668 -17.874323 0 152700 -17.874323 -17.874323 -2.1339057e-05 -3.9242785e-05 -0.00010399094 7.9216551e-05 -17.874323 0 152800 -17.874323 -17.874323 5.3248619e-05 1.2455426e-05 5.9926268e-05 8.7364164e-05 -17.874323 0 152858 -17.874323 -17.874323 1.2306288e-06 1.78127e-06 3.315408e-06 -1.4047915e-06 -17.874323 0 Loop time of 1.95069 on 1 procs for 910 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 = -17.8739565381 -17.8743232504 -17.8743232504 Force two-norm initial, final = 0.106656 2.10865e-08 Force max component initial, final = 0.0913644 1.40704e-08 Final line search alpha, max atom move = 1 1.40704e-08 Iterations, force evaluations = 910 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8227 | 1.8227 | 1.8227 | 0.0 | 93.44 Neigh | 0.015463 | 0.015463 | 0.015463 | 0.0 | 0.79 Comm | 0.025064 | 0.025064 | 0.025064 | 0.0 | 1.28 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.02 Modify | 0.0012572 | 0.0012572 | 0.0012572 | 0.0 | 0.06 Other | | 0.08585 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 39 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 152858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152858 -17.879237 -17.879237 -6.0702598 7.7146061 -9.9176046 -16.007781 -17.879237 0 152900 -17.879422 -17.879422 0.6791008 1.7053817 0.72333375 -0.39141301 -17.879422 0 153000 -17.879445 -17.879445 -0.20859544 -1.2072089 0.043308636 0.53811394 -17.879445 0 153100 -17.879452 -17.879452 -0.094754845 -0.033354614 -0.067252892 -0.18365703 -17.879452 0 153200 -17.879453 -17.879453 0.079886986 0.082754741 0.098943045 0.057963171 -17.879453 0 153300 -17.879453 -17.879453 0.024265865 0.039236548 0.047059574 -0.013498526 -17.879453 0 153400 -17.879453 -17.879453 -0.021002683 -0.013786861 -0.016053561 -0.033167628 -17.879453 0 153500 -17.879453 -17.879453 -0.00066394434 -0.002229334 -0.0027864749 0.0030239758 -17.879453 0 153600 -17.879453 -17.879453 -0.00124439 -0.0014895941 -0.0012780138 -0.00096556203 -17.879453 0 153700 -17.879453 -17.879453 -7.3348046e-05 -0.00025470985 0.00010808508 -7.3419368e-05 -17.879453 0 153772 -17.879453 -17.879453 -0.00015978944 6.0292571e-05 -0.00048567079 -5.3990106e-05 -17.879453 0 Loop time of 2.76612 on 1 procs for 914 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 = -17.8792372308 -17.8794532457 -17.8794532457 Force two-norm initial, final = 0.0873565 2.12215e-06 Force max component initial, final = 0.0679266 2.06083e-06 Final line search alpha, max atom move = 1 2.06083e-06 Iterations, force evaluations = 914 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6311 | 2.6311 | 2.6311 | 0.0 | 95.12 Neigh | 0.018029 | 0.018029 | 0.018029 | 0.0 | 0.65 Comm | 0.026684 | 0.026684 | 0.026684 | 0.0 | 0.96 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.01 Modify | 0.0013573 | 0.0013573 | 0.0013573 | 0.0 | 0.05 Other | | 0.08868 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 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 : 153772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153772 -17.881385 -17.881385 -2.1613417 9.7776092 -9.9597862 -6.3018481 -17.881385 0 153800 -17.881424 -17.881424 -0.31831251 -0.54476421 -0.74076254 0.33058922 -17.881424 0 153900 -17.881425 -17.881425 -0.081891346 -0.29806409 0.033593238 0.018796818 -17.881425 0 154000 -17.881426 -17.881426 -0.22275596 -0.37490357 -0.19216026 -0.10120405 -17.881426 0 154100 -17.881426 -17.881426 0.00017173781 0.00042865821 0.00076472558 -0.00067817036 -17.881426 0 154200 -17.881426 -17.881426 -0.0040092832 -0.0024629929 -0.0030578095 -0.0065070472 -17.881426 0 154227 -17.881426 -17.881426 -6.1800644e-05 -0.0002093832 -6.1119224e-05 8.5100495e-05 -17.881426 0 Loop time of 1.93816 on 1 procs for 455 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 = -17.881384861 -17.8814263696 -17.8814263696 Force two-norm initial, final = 0.0651805 1.82375e-06 Force max component initial, final = 0.0422549 8.8805e-07 Final line search alpha, max atom move = 1 8.8805e-07 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8362 | 1.8362 | 1.8362 | 0.0 | 94.74 Neigh | 0.0046647 | 0.0046647 | 0.0046647 | 0.0 | 0.24 Comm | 0.01423 | 0.01423 | 0.01423 | 0.0 | 0.73 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.04 Other | | 0.08215 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 154227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154227 -17.878758 -17.878758 3.1587686 10.327787 -9.0867177 8.2352365 -17.878758 0 154300 -17.878816 -17.878816 -0.1361336 -0.36580791 -0.20821058 0.16561768 -17.878816 0 154400 -17.878818 -17.878818 0.0057120027 0.016897224 0.10919544 -0.10895666 -17.878818 0 154500 -17.878818 -17.878818 0.0024681156 0.0035040579 0.00095792861 0.0029423604 -17.878818 0 154600 -17.878818 -17.878818 0.00056489238 0.00093237752 0.00032779843 0.0004345012 -17.878818 0 154700 -17.878818 -17.878818 0.00057737147 -0.00090259649 0.002059991 0.00057471986 -17.878818 0 154769 -17.878818 -17.878818 -7.8473076e-05 0.00023049092 -0.00017367229 -0.00029223786 -17.878818 0 Loop time of 2.2229 on 1 procs for 542 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 = -17.8787584248 -17.878817994 -17.878817994 Force two-norm initial, final = 0.0683583 1.78988e-06 Force max component initial, final = 0.0438133 1.23973e-06 Final line search alpha, max atom move = 1 1.23973e-06 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.053 | 2.053 | 2.053 | 0.0 | 92.36 Neigh | 0.030805 | 0.030805 | 0.030805 | 0.0 | 1.39 Comm | 0.029014 | 0.029014 | 0.029014 | 0.0 | 1.31 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.04 Other | | 0.1089 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 154769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154769 -17.870773 -17.870773 9.3452653 9.8872561 -7.3648135 25.513353 -17.870773 0 154800 -17.871226 -17.871226 2.4454736 2.9400484 5.6260222 -1.2296497 -17.871226 0 154900 -17.871261 -17.871261 0.036450872 -0.35266292 -0.024940139 0.48695567 -17.871261 0 155000 -17.871263 -17.871263 -0.053692557 -0.037112576 0.056609347 -0.18057444 -17.871263 0 155100 -17.871263 -17.871263 0.040558237 0.018936049 0.020254433 0.082484228 -17.871263 0 155200 -17.871263 -17.871263 0.0039471828 0.046118058 -0.0086564394 -0.02562007 -17.871263 0 155300 -17.871263 -17.871263 0.0020406356 0.0022203046 -0.0075316103 0.011433213 -17.871263 0 155400 -17.871263 -17.871263 -0.001341758 -0.00096730701 -0.0032691533 0.0002111863 -17.871263 0 155445 -17.871263 -17.871263 -0.00024454809 0.00036770196 -0.0004327097 -0.00066863652 -17.871263 0 Loop time of 2.51522 on 1 procs for 676 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 = -17.8707729379 -17.8712631646 -17.8712631646 Force two-norm initial, final = 0.122066 4.24826e-06 Force max component initial, final = 0.108245 2.83662e-06 Final line search alpha, max atom move = 1 2.83662e-06 Iterations, force evaluations = 676 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3578 | 2.3578 | 2.3578 | 0.0 | 93.74 Neigh | 0.030951 | 0.030951 | 0.030951 | 0.0 | 1.23 Comm | 0.052423 | 0.052423 | 0.052423 | 0.0 | 2.08 Output | 0.00021505 | 0.00021505 | 0.00021505 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.04 Other | | 0.07273 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 155445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155445 -17.858633 -17.858633 15.489255 9.5015313 -5.2573832 42.223616 -17.858633 0 155500 -17.859763 -17.859763 -1.6941829 -5.0450725 -0.20365421 0.16617798 -17.859763 0 155600 -17.859821 -17.859821 -0.089159278 0.094693564 -0.38182494 0.019653546 -17.859821 0 155700 -17.859822 -17.859822 0.0062774314 0.035990489 -0.017110583 -4.7611668e-05 -17.859822 0 155800 -17.859822 -17.859822 0.071245037 0.073561922 0.068708535 0.071464655 -17.859822 0 155900 -17.859822 -17.859822 0.0012021845 0.0028191183 0.00064542251 0.0001420126 -17.859822 0 156000 -17.859822 -17.859822 0.0015244357 0.0035692126 0.0036395059 -0.0026354115 -17.859822 0 156100 -17.859822 -17.859822 4.6161726e-05 -3.1650446e-05 5.3356225e-05 0.0001167794 -17.859822 0 156200 -17.859822 -17.859822 0.0002641201 -0.000448724 -0.00074190861 0.0019829929 -17.859822 0 156290 -17.859822 -17.859822 -2.4830821e-05 8.1662447e-06 -3.1780008e-05 -5.0878699e-05 -17.859822 0 Loop time of 2.48773 on 1 procs for 845 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 = -17.8586328923 -17.8598220853 -17.8598220853 Force two-norm initial, final = 0.188147 2.57411e-07 Force max component initial, final = 0.179192 2.15903e-07 Final line search alpha, max atom move = 1 2.15903e-07 Iterations, force evaluations = 845 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3322 | 2.3322 | 2.3322 | 0.0 | 93.75 Neigh | 0.037619 | 0.037619 | 0.037619 | 0.0 | 1.51 Comm | 0.026613 | 0.026613 | 0.026613 | 0.0 | 1.07 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.01 Modify | 0.0014439 | 0.0014439 | 0.0014439 | 0.0 | 0.06 Other | | 0.0896 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 66 Dangerous builds = 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 : 156290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156290 -17.844372 -17.844372 17.792975 5.2419416 -2.9226728 51.059657 -17.844372 0 156300 -17.845619 -17.845619 9.9042576 1.2385912 2.5781137 25.896068 -17.845619 0 156400 -17.846086 -17.846086 -0.18026368 -0.15484137 -0.22704505 -0.15890463 -17.846086 0 156500 -17.846093 -17.846093 0.0069452606 -0.0058707618 0.018837521 0.0078690223 -17.846093 0 156600 -17.846093 -17.846093 -0.0022528182 0.0017839831 -0.0050503959 -0.0034920418 -17.846093 0 156700 -17.846093 -17.846093 -0.0002979755 6.4137551e-05 -0.00035198198 -0.00060608207 -17.846093 0 156800 -17.846093 -17.846093 -7.7523217e-05 -0.00011960204 -0.00012657683 1.3609218e-05 -17.846093 0 156802 -17.846093 -17.846093 -7.1094637e-06 1.0208145e-05 -1.8339951e-05 -1.3196585e-05 -17.846093 0 Loop time of 1.93786 on 1 procs for 512 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 = -17.8443720453 -17.8460930644 -17.8460930644 Force two-norm initial, final = 0.222306 1.11784e-07 Force max component initial, final = 0.216786 7.79075e-08 Final line search alpha, max atom move = 1 7.79075e-08 Iterations, force evaluations = 512 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7687 | 1.7687 | 1.7687 | 0.0 | 91.27 Neigh | 0.043889 | 0.043889 | 0.043889 | 0.0 | 2.26 Comm | 0.032917 | 0.032917 | 0.032917 | 0.0 | 1.70 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.05 Other | | 0.09124 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 156802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156802 -17.829725 -17.829725 19.103087 2.4968751 -1.9995026 56.811889 -17.829725 0 156900 -17.831702 -17.831702 -0.69230922 1.7581169 -1.1215768 -2.7134677 -17.831702 0 157000 -17.831728 -17.831728 -0.16164349 -0.16748628 -0.0052216583 -0.31222253 -17.831728 0 157100 -17.83173 -17.83173 -0.053244944 0.0074986137 -0.08803019 -0.079203254 -17.83173 0 157200 -17.831733 -17.831733 0.014582016 0.045675818 -0.027740534 0.025810765 -17.831733 0 157300 -17.831733 -17.831733 0.004342876 0.013883596 0.016696174 -0.017551143 -17.831733 0 157400 -17.831733 -17.831733 -0.0034881668 -0.0019943854 -0.0015035833 -0.0069665316 -17.831733 0 157500 -17.831733 -17.831733 -0.0019122401 -0.0027413729 -0.002890645 -0.00010470248 -17.831733 0 157600 -17.831733 -17.831733 0.0022609865 7.5951149e-06 0.0052020968 0.0015732677 -17.831733 0 157700 -17.831733 -17.831733 0.00023766916 0.00074469162 -0.00015415606 0.00012247193 -17.831733 0 157740 -17.831733 -17.831733 0.00021138352 0.0002993111 0.00017328487 0.0001615546 -17.831733 0 Loop time of 3.51584 on 1 procs for 938 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 = -17.8297251826 -17.8317328252 -17.8317328252 Force two-norm initial, final = 0.245954 2.74771e-06 Force max component initial, final = 0.241333 1.27235e-06 Final line search alpha, max atom move = 1 1.27235e-06 Iterations, force evaluations = 938 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2558 | 3.2558 | 3.2558 | 0.0 | 92.60 Neigh | 0.024619 | 0.024619 | 0.024619 | 0.0 | 0.70 Comm | 0.04489 | 0.04489 | 0.04489 | 0.0 | 1.28 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.01 Modify | 0.0022144 | 0.0022144 | 0.0022144 | 0.0 | 0.06 Other | | 0.188 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 157740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157740 -17.815884 -17.815884 19.473628 2.0975549 -0.78899528 57.112325 -17.815884 0 157800 -17.817774 -17.817774 0.4394116 0.75717535 0.066810674 0.49424877 -17.817774 0 157900 -17.817873 -17.817873 -0.059464863 -0.02680625 -0.033462973 -0.11812537 -17.817873 0 158000 -17.817873 -17.817873 -0.054292832 -0.060506554 -0.052403722 -0.04996822 -17.817873 0 158100 -17.817874 -17.817874 0.047564241 -0.015312619 0.0045960684 0.15340927 -17.817874 0 158200 -17.817874 -17.817874 -0.0019068291 -0.0013824366 -0.012145021 0.0078069706 -17.817874 0 158300 -17.817874 -17.817874 -4.7544587e-05 3.9569606e-05 -3.5645126e-05 -0.00014655824 -17.817874 0 158400 -17.817874 -17.817874 -0.000112659 -0.00026460566 8.6591833e-05 -0.00015996318 -17.817874 0 158428 -17.817874 -17.817874 -4.4388425e-05 -0.00013351115 -0.00015773067 0.00015807655 -17.817874 0 Loop time of 1.6756 on 1 procs for 688 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 = -17.8158837795 -17.8178737883 -17.8178737883 Force two-norm initial, final = 0.247057 1.13789e-06 Force max component initial, final = 0.24275 6.71862e-07 Final line search alpha, max atom move = 1 6.71862e-07 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5066 | 1.5066 | 1.5066 | 0.0 | 89.91 Neigh | 0.064128 | 0.064128 | 0.064128 | 0.0 | 3.83 Comm | 0.022418 | 0.022418 | 0.022418 | 0.0 | 1.34 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.00093794 | 0.00093794 | 0.00093794 | 0.0 | 0.06 Other | | 0.08129 | | | 4.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 158428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158428 -17.803573 -17.803573 17.55803 -0.26961287 -0.47518937 53.418891 -17.803573 0 158500 -17.805254 -17.805254 0.42263141 1.5740965 0.19944717 -0.50564943 -17.805254 0 158600 -17.80529 -17.80529 0.12154103 0.06574774 0.14714926 0.1517261 -17.80529 0 158700 -17.805291 -17.805291 -0.030877359 -0.16793834 -0.0073640908 0.082670353 -17.805291 0 158800 -17.805291 -17.805291 0.029226518 0.044764533 -0.022163258 0.065078279 -17.805291 0 158900 -17.805291 -17.805291 -0.11565329 -0.10056845 -0.11055638 -0.13583503 -17.805291 0 159000 -17.805291 -17.805291 0.016655957 -0.0010784514 0.01169323 0.039353092 -17.805291 0 159100 -17.805291 -17.805291 -0.0019720661 0.00085490648 -0.0023133773 -0.0044577275 -17.805291 0 159200 -17.805291 -17.805291 -8.3263253e-05 -0.00077355558 0.00079300109 -0.00026923528 -17.805291 0 159281 -17.805291 -17.805291 7.9197452e-05 -5.3984229e-05 0.00020187616 8.9700424e-05 -17.805291 0 Loop time of 2.31499 on 1 procs for 853 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 = -17.8035726702 -17.805291411 -17.805291411 Force two-norm initial, final = 0.230941 9.9359e-07 Force max component initial, final = 0.227195 8.59046e-07 Final line search alpha, max atom move = 1 8.59046e-07 Iterations, force evaluations = 853 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.159 | 2.159 | 2.159 | 0.0 | 93.26 Neigh | 0.028853 | 0.028853 | 0.028853 | 0.0 | 1.25 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 1.10 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011601 | 0.0011601 | 0.0011601 | 0.0 | 0.05 Other | | 0.1001 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 159281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159281 -17.792801 -17.792801 15.594513 -1.4971686 0.021162868 48.259545 -17.792801 0 159300 -17.793992 -17.793992 0.29473841 0.21438183 0.1926508 0.47718258 -17.793992 0 159400 -17.794188 -17.794188 -0.53678678 -0.084936584 -0.53051628 -0.99490746 -17.794188 0 159500 -17.7942 -17.7942 0.018560393 0.028948143 0.010915395 0.015817641 -17.7942 0 159600 -17.794201 -17.794201 0.074352324 0.098776795 0.028225867 0.096054309 -17.794201 0 159700 -17.794201 -17.794201 0.00068391681 -0.019353201 0.0052197513 0.016185201 -17.794201 0 159800 -17.794201 -17.794201 -0.0041254269 -0.0031418663 0.0052345539 -0.014468968 -17.794201 0 159841 -17.794201 -17.794201 0.00068663321 0.0006997053 0.00056307382 0.00079712051 -17.794201 0 Loop time of 1.65729 on 1 procs for 560 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 = -17.7928012363 -17.7942006237 -17.7942006237 Force two-norm initial, final = 0.208739 6.11258e-06 Force max component initial, final = 0.205371 3.39211e-06 Final line search alpha, max atom move = 1 3.39211e-06 Iterations, force evaluations = 560 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5395 | 1.5395 | 1.5395 | 0.0 | 92.90 Neigh | 0.02722 | 0.02722 | 0.02722 | 0.0 | 1.64 Comm | 0.020101 | 0.020101 | 0.020101 | 0.0 | 1.21 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.00095439 | 0.00095439 | 0.00095439 | 0.0 | 0.06 Other | | 0.06925 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 58 Dangerous builds = 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 : 159841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159841 -17.783582 -17.783582 12.705918 -2.7298818 -0.25159565 41.099232 -17.783582 0 159900 -17.784598 -17.784598 0.1720804 -0.46089006 0.39755238 0.57957888 -17.784598 0 160000 -17.784638 -17.784638 -0.038999858 -0.072073506 -0.027423509 -0.017502559 -17.784638 0 160100 -17.784638 -17.784638 -0.052495056 -0.1323797 0.019221097 -0.044326563 -17.784638 0 160200 -17.784639 -17.784639 -0.0066791037 -0.016826735 0.0042755474 -0.0074861238 -17.784639 0 160300 -17.784639 -17.784639 0.00090954191 0.0033508462 0.0016271127 -0.0022493332 -17.784639 0 160400 -17.784639 -17.784639 -6.2587729e-06 -6.4002631e-06 -1.9902479e-05 7.5264237e-06 -17.784639 0 160421 -17.784639 -17.784639 -8.2938976e-06 -2.8776701e-05 6.201339e-07 3.2748748e-06 -17.784639 0 Loop time of 2.28448 on 1 procs for 580 steps with 116 atoms 53.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7835821339 -17.7846385387 -17.7846385387 Force two-norm initial, final = 0.178195 1.60002e-07 Force max component initial, final = 0.174994 1.22593e-07 Final line search alpha, max atom move = 1 1.22593e-07 Iterations, force evaluations = 580 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1271 | 2.1271 | 2.1271 | 0.0 | 93.11 Neigh | 0.022863 | 0.022863 | 0.022863 | 0.0 | 1.00 Comm | 0.036372 | 0.036372 | 0.036372 | 0.0 | 1.59 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0010238 | 0.0010238 | 0.0010238 | 0.0 | 0.04 Other | | 0.09691 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 52 Dangerous builds = 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 : 160421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160421 -17.775881 -17.775881 10.530594 -2.8840729 -0.20761398 34.68347 -17.775881 0 160500 -17.776625 -17.776625 -0.069226625 -0.076498 -0.045851497 -0.085330378 -17.776625 0 160600 -17.776635 -17.776635 -0.022710079 -0.0089130597 0.016564248 -0.075781427 -17.776635 0 160700 -17.776635 -17.776635 -0.072669129 -0.1275353 0.087279956 -0.17775204 -17.776635 0 160800 -17.776636 -17.776636 -0.0021383924 -0.0010202525 -0.0037949162 -0.0016000084 -17.776636 0 160900 -17.776636 -17.776636 -0.00014597633 -0.00065982064 9.4047992e-05 0.00012784366 -17.776636 0 160955 -17.776636 -17.776636 1.6742941e-05 -4.621409e-05 6.6026077e-05 3.0416837e-05 -17.776636 0 Loop time of 2.1159 on 1 procs for 534 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 = -17.7758813833 -17.7766356284 -17.7766356284 Force two-norm initial, final = 0.150596 3.87427e-07 Force max component initial, final = 0.147748 2.81364e-07 Final line search alpha, max atom move = 1 2.81364e-07 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9996 | 1.9996 | 1.9996 | 0.0 | 94.50 Neigh | 0.015812 | 0.015812 | 0.015812 | 0.0 | 0.75 Comm | 0.017983 | 0.017983 | 0.017983 | 0.0 | 0.85 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.05 Other | | 0.08128 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 160955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160955 -17.769578 -17.769578 9.2129598 -2.1034322 0.21887045 29.523441 -17.769578 0 161000 -17.770076 -17.770076 0.32429477 0.090845109 0.12910091 0.75293829 -17.770076 0 161100 -17.770111 -17.770111 -0.074120853 -0.10413245 -0.067895571 -0.050334541 -17.770111 0 161200 -17.770112 -17.770112 -0.10819841 -0.006901629 -0.15868554 -0.15900807 -17.770112 0 161300 -17.770112 -17.770112 -0.032133053 0.016230543 -0.01990744 -0.092722261 -17.770112 0 161400 -17.770113 -17.770113 -0.012798091 -0.068746721 -0.012004101 0.04235655 -17.770113 0 161500 -17.770113 -17.770113 0.019315307 0.015351095 0.025458892 0.017135935 -17.770113 0 161600 -17.770114 -17.770114 -0.0022817192 0.009816596 0.017667033 -0.034328786 -17.770114 0 161700 -17.770114 -17.770114 -0.00024319671 -0.0010234973 -0.0040915789 0.004385486 -17.770114 0 161800 -17.770114 -17.770114 0.0062245017 0.0053676051 0.00032664766 0.012979252 -17.770114 0 161900 -17.770114 -17.770114 0.003138482 -8.0837019e-05 0.0053377543 0.0041585286 -17.770114 0 162000 -17.770114 -17.770114 0.0010310336 0.00071679834 -0.00044268122 0.0028189836 -17.770114 0 162100 -17.770114 -17.770114 -0.00031481649 -0.00033325374 -0.00047265391 -0.00013854183 -17.770114 0 162200 -17.770114 -17.770114 3.5421948e-07 -3.9659531e-06 1.6703825e-05 -1.1675214e-05 -17.770114 0 162214 -17.770114 -17.770114 6.6300847e-05 0.00010601805 4.4630032e-05 4.8254461e-05 -17.770114 0 Loop time of 3.31586 on 1 procs for 1259 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 = -17.7695779934 -17.7701135746 -17.7701135746 Force two-norm initial, final = 0.128001 5.35304e-07 Force max component initial, final = 0.125817 4.51981e-07 Final line search alpha, max atom move = 1 4.51981e-07 Iterations, force evaluations = 1259 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1281 | 3.1281 | 3.1281 | 0.0 | 94.34 Neigh | 0.026321 | 0.026321 | 0.026321 | 0.0 | 0.79 Comm | 0.035787 | 0.035787 | 0.035787 | 0.0 | 1.08 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.01 Modify | 0.0019829 | 0.0019829 | 0.0019829 | 0.0 | 0.06 Other | | 0.1233 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 162214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162214 -17.764648 -17.764648 7.2181879 -1.8364825 0.18969329 23.301353 -17.764648 0 162300 -17.764982 -17.764982 -0.021236296 -0.025388436 -0.015208934 -0.023111518 -17.764982 0 162400 -17.764986 -17.764986 0.009254622 0.020105218 -0.011813325 0.019471973 -17.764986 0 162500 -17.764986 -17.764986 -0.011999682 -0.015291425 0.010099087 -0.030806707 -17.764986 0 162600 -17.764986 -17.764986 0.00073794882 0.0035283634 -0.0013077357 -6.7812911e-06 -17.764986 0 162700 -17.764986 -17.764986 -8.5862068e-05 9.9674514e-05 -0.00046326977 0.00010600905 -17.764986 0 162800 -17.764986 -17.764986 -2.866509e-05 -0.00011197022 8.3113698e-05 -5.7138744e-05 -17.764986 0 162900 -17.764986 -17.764986 -1.3495292e-06 3.0382983e-05 -3.5222122e-05 7.9055119e-07 -17.764986 0 162930 -17.764986 -17.764986 1.8475078e-08 1.6236881e-06 1.0967254e-06 -2.6649882e-06 -17.764986 0 Loop time of 2.83816 on 1 procs for 716 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7646475355 -17.7649856738 -17.7649856738 Force two-norm initial, final = 0.101092 1.48957e-07 Force max component initial, final = 0.099336 3.49651e-08 Final line search alpha, max atom move = 0.5 1.74825e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6766 | 2.6766 | 2.6766 | 0.0 | 94.31 Neigh | 0.011321 | 0.011321 | 0.011321 | 0.0 | 0.40 Comm | 0.036716 | 0.036716 | 0.036716 | 0.0 | 1.29 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.0010941 | 0.0010941 | 0.0010941 | 0.0 | 0.04 Other | | 0.1123 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 162930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162930 -17.760991 -17.760991 5.3281297 -1.4545126 0.14383044 17.295071 -17.760991 0 163000 -17.761177 -17.761177 -0.11150596 -0.029937856 -0.11201664 -0.19256337 -17.761177 0 163100 -17.76118 -17.76118 -0.06452118 -0.059651086 -0.12404068 -0.0098717753 -17.76118 0 163200 -17.76118 -17.76118 -0.00436726 0.00019246178 -0.0097341579 -0.0035600838 -17.76118 0 163300 -17.76118 -17.76118 0.0032431134 0.012303356 -0.0015206903 -0.0010533254 -17.76118 0 163400 -17.76118 -17.76118 0.00020186069 -0.00048230614 0.00044062929 0.00064725892 -17.76118 0 163443 -17.76118 -17.76118 0.00017375894 0.00038618506 -7.4197667e-05 0.00020928944 -17.76118 0 Loop time of 1.48338 on 1 procs for 513 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 = -17.7609906939 -17.7611797964 -17.7611797964 Force two-norm initial, final = 0.0750721 1.90299e-06 Force max component initial, final = 0.0737517 1.6472e-06 Final line search alpha, max atom move = 1 1.6472e-06 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4034 | 1.4034 | 1.4034 | 0.0 | 94.61 Neigh | 0.020961 | 0.020961 | 0.020961 | 0.0 | 1.41 Comm | 0.014123 | 0.014123 | 0.014123 | 0.0 | 0.95 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.05 Other | | 0.04401 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 12 Dangerous builds = 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 : 163443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163443 -17.758551 -17.758551 3.5347117 -1.002259 0.08990309 11.516491 -17.758551 0 163500 -17.758631 -17.758631 0.23887912 0.42152595 0.20703063 0.08808076 -17.758631 0 163600 -17.758633 -17.758633 0.12152052 0.320773 0.088840375 -0.045051819 -17.758633 0 163700 -17.758635 -17.758635 -0.14922987 -0.10629076 -0.14914951 -0.19224933 -17.758635 0 163800 -17.758635 -17.758635 -0.084591752 -0.42644278 0.21325839 -0.040590867 -17.758635 0 163900 -17.758636 -17.758636 -0.0055105935 -0.0088126919 -0.0067583582 -0.00096073033 -17.758636 0 164000 -17.758636 -17.758636 0.0039899735 0.0035011525 -0.0030665054 0.011535273 -17.758636 0 164100 -17.758636 -17.758636 0.0046192754 0.0043224796 0.0061869266 0.0033484201 -17.758636 0 164200 -17.758636 -17.758636 0.00067848934 0.0011131075 0.00036485112 0.00055750939 -17.758636 0 164263 -17.758636 -17.758636 0.00032884155 0.00059110852 0.00040775328 -1.2337162e-05 -17.758636 0 Loop time of 2.96959 on 1 procs for 820 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 = -17.7585509848 -17.758636193 -17.758636193 Force two-norm initial, final = 0.0500048 3.2648e-06 Force max component initial, final = 0.0491206 2.52162e-06 Final line search alpha, max atom move = 1 2.52162e-06 Iterations, force evaluations = 820 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8188 | 2.8188 | 2.8188 | 0.0 | 94.92 Neigh | 0.0055511 | 0.0055511 | 0.0055511 | 0.0 | 0.19 Comm | 0.03893 | 0.03893 | 0.03893 | 0.0 | 1.31 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011976 | 0.0011976 | 0.0011976 | 0.0 | 0.04 Other | | 0.1048 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 164263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164263 -17.757289 -17.757289 1.8225337 -0.51507913 0.033287111 5.949393 -17.757289 0 164300 -17.757311 -17.757311 -0.023543058 -0.018091445 -0.030230258 -0.022307471 -17.757311 0 164400 -17.757312 -17.757312 0.015207624 0.056274019 0.018948015 -0.029599161 -17.757312 0 164500 -17.757312 -17.757312 0.0097638747 -0.0062908307 0.022045537 0.013536918 -17.757312 0 164600 -17.757312 -17.757312 0.011213124 0.0044287648 0.014690572 0.014520034 -17.757312 0 164700 -17.757312 -17.757312 -0.00081340232 -0.0041517681 0.0022876376 -0.00057607646 -17.757312 0 164777 -17.757312 -17.757312 0.00013586845 0.00041049924 -0.00017041533 0.00016752146 -17.757312 0 Loop time of 1.10249 on 1 procs for 514 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 = -17.7572892619 -17.7573123986 -17.7573123986 Force two-norm initial, final = 0.0258325 2.03089e-06 Force max component initial, final = 0.0253793 1.75128e-06 Final line search alpha, max atom move = 1 1.75128e-06 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0375 | 1.0375 | 1.0375 | 0.0 | 94.11 Neigh | 0.0033827 | 0.0033827 | 0.0033827 | 0.0 | 0.31 Comm | 0.015141 | 0.015141 | 0.015141 | 0.0 | 1.37 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00073457 | 0.00073457 | 0.00073457 | 0.0 | 0.07 Other | | 0.04555 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 164777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164777 -17.757185 -17.757185 0.17344014 -0.020562671 -0.024989506 0.56587261 -17.757185 0 164800 -17.757185 -17.757185 -0.019036325 0.045173522 -0.043523851 -0.058758644 -17.757185 0 164900 -17.757185 -17.757185 -0.00099816437 -0.0019812182 -0.0025328232 0.0015195483 -17.757185 0 165000 -17.757185 -17.757185 -0.00062940197 -0.0025603699 0.001714104 -0.0010419399 -17.757185 0 165100 -17.757185 -17.757185 -0.0020504408 -0.001232479 0.00010567535 -0.0050245187 -17.757185 0 165142 -17.757185 -17.757185 0.00045400649 0.00030927339 0.00022586819 0.00082687789 -17.757185 0 Loop time of 0.983497 on 1 procs for 365 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 = -17.7571852798 -17.7571854931 -17.7571854931 Force two-norm initial, final = 0.00245216 4.03359e-06 Force max component initial, final = 0.00241412 3.52762e-06 Final line search alpha, max atom move = 1 3.52762e-06 Iterations, force evaluations = 365 729 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92461 | 0.92461 | 0.92461 | 0.0 | 94.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01081 | 0.01081 | 0.01081 | 0.0 | 1.10 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.02 Modify | 0.00057697 | 0.00057697 | 0.00057697 | 0.0 | 0.06 Other | | 0.04735 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165142 -17.758238 -17.758238 -1.4299621 0.45877768 -0.081263842 -4.6674001 -17.758238 0 165200 -17.758252 -17.758252 0.010269591 -0.078003662 -0.015488766 0.1243012 -17.758252 0 165300 -17.758252 -17.758252 0.0095840591 -0.096721739 0.14040538 -0.01493146 -17.758252 0 165400 -17.758253 -17.758253 -0.017215517 0.0053578582 -0.062381281 0.0053768714 -17.758253 0 165500 -17.758253 -17.758253 -0.017291388 -0.018898495 -0.015908718 -0.01706695 -17.758253 0 165600 -17.758253 -17.758253 0.0013298155 0.016964204 0.00072649395 -0.013701251 -17.758253 0 165684 -17.758253 -17.758253 -0.00011778755 0.00014516633 -6.0223092e-05 -0.00043830588 -17.758253 0 Loop time of 2.00934 on 1 procs for 542 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7582382172 -17.758252982 -17.758252982 Force two-norm initial, final = 0.0202904 2.3252e-06 Force max component initial, final = 0.0199122 1.86991e-06 Final line search alpha, max atom move = 1 1.86991e-06 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8806 | 1.8806 | 1.8806 | 0.0 | 93.60 Neigh | 0.0019999 | 0.0019999 | 0.0019999 | 0.0 | 0.10 Comm | 0.048896 | 0.048896 | 0.048896 | 0.0 | 2.43 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.05 Other | | 0.0767 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 165684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165684 -17.760467 -17.760467 -3.0065272 0.90186327 -0.1357528 -9.7856921 -17.760467 0 165700 -17.760522 -17.760522 -0.11638985 -0.11453492 -0.21690065 -0.017733978 -17.760522 0 165800 -17.76053 -17.76053 0.22145681 0.58737905 -0.028211781 0.10520315 -17.76053 0 165900 -17.760532 -17.760532 -0.045067149 -0.050757871 -0.067454381 -0.016989194 -17.760532 0 166000 -17.760533 -17.760533 0.0025390401 0.0048641336 0.0072899496 -0.0045369628 -17.760533 0 166100 -17.760533 -17.760533 0.0012004941 0.0043914324 0.0039036146 -0.0046935649 -17.760533 0 166200 -17.760533 -17.760533 -0.00072784435 -0.0002565966 -0.0017954766 -0.00013145987 -17.760533 0 166300 -17.760533 -17.760533 0.0017369132 0.0012121283 0.0029628076 0.0010358037 -17.760533 0 166400 -17.760533 -17.760533 0.00010345932 -0.00064706946 0.00015302535 0.00080442207 -17.760533 0 166432 -17.760533 -17.760533 -9.3394548e-05 -7.4376234e-05 -5.9704512e-05 -0.0001461029 -17.760533 0 Loop time of 2.64052 on 1 procs for 748 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 = -17.760466733 -17.7605328599 -17.7605328599 Force two-norm initial, final = 0.0425137 8.17494e-07 Force max component initial, final = 0.0417454 6.23268e-07 Final line search alpha, max atom move = 1 6.23268e-07 Iterations, force evaluations = 748 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4597 | 2.4597 | 2.4597 | 0.0 | 93.15 Neigh | 0.0032651 | 0.0032651 | 0.0032651 | 0.0 | 0.12 Comm | 0.025013 | 0.025013 | 0.025013 | 0.0 | 0.95 Output | 0.00027251 | 0.00027251 | 0.00027251 | 0.0 | 0.01 Modify | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.05 Other | | 0.1509 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 166432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166432 -17.763908 -17.763908 -4.5702874 1.2876414 -0.1854832 -14.81302 -17.763908 0 166500 -17.764053 -17.764053 -1.2531054 -1.4776806 -0.95089026 -1.3307454 -17.764053 0 166600 -17.764059 -17.764059 0.43679532 0.3956128 0.68554703 0.22922612 -17.764059 0 166700 -17.764061 -17.764061 -0.012967394 -0.15523233 0.1733597 -0.057029554 -17.764061 0 166800 -17.764062 -17.764062 0.0066715983 -0.0050734385 -0.022122056 0.04721029 -17.764062 0 166900 -17.764063 -17.764063 0.017322487 0.035458184 0.007871075 0.0086382026 -17.764063 0 167000 -17.764063 -17.764063 -0.0017574444 -0.0089420365 0.0030549206 0.0006147827 -17.764063 0 167100 -17.764063 -17.764063 -0.0018444187 -0.0021282858 -0.004355769 0.00095079854 -17.764063 0 167200 -17.764063 -17.764063 -0.00011691424 0.00202947 -0.0007481757 -0.0016320371 -17.764063 0 167300 -17.764063 -17.764063 4.2372234e-05 0.00013427404 -0.0001717263 0.00016456896 -17.764063 0 167400 -17.764063 -17.764063 1.2115731e-05 -2.5120517e-05 2.9736628e-06 5.8494049e-05 -17.764063 0 167489 -17.764063 -17.764063 -1.1761478e-08 -2.201219e-08 -3.174292e-08 1.8470677e-08 -17.764063 0 Loop time of 3.06388 on 1 procs for 1057 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7639082779 -17.7640629062 -17.7640629062 Force two-norm initial, final = 0.064322 9.04294e-09 Force max component initial, final = 0.0631835 1.67955e-09 Final line search alpha, max atom move = 0.5 8.39776e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8743 | 2.8743 | 2.8743 | 0.0 | 93.81 Neigh | 0.017659 | 0.017659 | 0.017659 | 0.0 | 0.58 Comm | 0.034294 | 0.034294 | 0.034294 | 0.0 | 1.12 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.01 Modify | 0.0017123 | 0.0017123 | 0.0017123 | 0.0 | 0.06 Other | | 0.1356 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 167489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167489 -17.768618 -17.768618 -6.134216 1.5932693 -0.22726022 -19.768657 -17.768618 0 167500 -17.768821 -17.768821 -2.2927352 -0.066400492 -3.1294476 -3.6823575 -17.768821 0 167600 -17.768881 -17.768881 -0.024665759 0.23124705 0.36900684 -0.67425117 -17.768881 0 167700 -17.768899 -17.768899 0.0094951131 0.0087106893 0.04416172 -0.02438707 -17.768899 0 167800 -17.768899 -17.768899 0.038845909 0.10560619 0.037186732 -0.026255195 -17.768899 0 167900 -17.768899 -17.768899 -0.010975854 -0.0062318895 -0.013840587 -0.012855086 -17.768899 0 168000 -17.768899 -17.768899 0.00059995119 0.00078645795 0.00031018983 0.0007032058 -17.768899 0 168009 -17.768899 -17.768899 -0.00039930035 0.00010249852 -0.0008092194 -0.00049118018 -17.768899 0 Loop time of 2.2025 on 1 procs for 520 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 = -17.7686176173 -17.76889877 -17.76889877 Force two-norm initial, final = 0.0857902 4.52259e-06 Force max component initial, final = 0.0843042 3.45011e-06 Final line search alpha, max atom move = 1 3.45011e-06 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0179 | 2.0179 | 2.0179 | 0.0 | 91.62 Neigh | 0.02401 | 0.02401 | 0.02401 | 0.0 | 1.09 Comm | 0.018379 | 0.018379 | 0.018379 | 0.0 | 0.83 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.00089645 | 0.00089645 | 0.00089645 | 0.0 | 0.04 Other | | 0.141 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 168009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168009 -17.774663 -17.774663 -7.7059675 1.7908985 -0.25598886 -24.652812 -17.774663 0 168100 -17.775106 -17.775106 0.12237341 -0.056686093 0.28926714 0.1345392 -17.775106 0 168200 -17.775109 -17.775109 0.092615716 0.094289148 0.029421615 0.15413639 -17.775109 0 168300 -17.775109 -17.775109 -0.0086441603 -0.06650924 0.0067762746 0.033800485 -17.775109 0 168400 -17.77511 -17.77511 -0.0026088288 0.0082883513 0.0023625443 -0.018477382 -17.77511 0 168500 -17.77511 -17.77511 -0.007565662 -0.010708276 -0.0032966867 -0.0086920231 -17.77511 0 168561 -17.77511 -17.77511 0.00060716639 0.0012143171 0.00021039266 0.00039678945 -17.77511 0 Loop time of 2.30411 on 1 procs for 552 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 = -17.7746631123 -17.775109755 -17.775109755 Force two-norm initial, final = 0.106913 5.90771e-06 Force max component initial, final = 0.105104 5.17517e-06 Final line search alpha, max atom move = 1 5.17517e-06 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1275 | 2.1275 | 2.1275 | 0.0 | 92.34 Neigh | 0.034695 | 0.034695 | 0.034695 | 0.0 | 1.51 Comm | 0.031368 | 0.031368 | 0.031368 | 0.0 | 1.36 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.05 Other | | 0.1093 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 168561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168561 -17.782184 -17.782184 -8.5630122 2.8117548 -0.14150506 -28.359286 -17.782184 0 168600 -17.782752 -17.782752 0.22499597 0.42988854 0.33193666 -0.086837293 -17.782752 0 168700 -17.78281 -17.78281 -0.043735003 -0.096295607 -0.0079919759 -0.026917428 -17.78281 0 168800 -17.78281 -17.78281 0.0061594751 0.0044739955 0.02480589 -0.01080146 -17.78281 0 168900 -17.78281 -17.78281 0.0090928983 0.010907985 0.015789386 0.0005813239 -17.78281 0 169000 -17.78281 -17.78281 -0.0075474826 -0.011151393 -4.8747735e-05 -0.011442307 -17.78281 0 169100 -17.78281 -17.78281 -0.0034090325 -0.0069589592 0.00066958624 -0.0039377245 -17.78281 0 169198 -17.78281 -17.78281 -2.2825026e-05 -0.00015695469 6.0460279e-05 2.8019338e-05 -17.78281 0 Loop time of 1.99987 on 1 procs for 637 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7821835757 -17.7828100663 -17.7828100663 Force two-norm initial, final = 0.12334 9.94707e-07 Force max component initial, final = 0.120865 6.68634e-07 Final line search alpha, max atom move = 1 6.68634e-07 Iterations, force evaluations = 637 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8388 | 1.8388 | 1.8388 | 0.0 | 91.95 Neigh | 0.048234 | 0.048234 | 0.048234 | 0.0 | 2.41 Comm | 0.021605 | 0.021605 | 0.021605 | 0.0 | 1.08 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0011532 | 0.0011532 | 0.0011532 | 0.0 | 0.06 Other | | 0.08982 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 169198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 169198 -17.791158 -17.791158 -10.109703 2.7323875 -0.16532154 -32.896176 -17.791158 0 169200 -17.791198 -17.791198 -2.9422224 -3.68727 -3.8152838 -1.3241135 -17.791198 0 169300 -17.792027 -17.792027 -0.15169928 -0.18184501 -0.15247409 -0.12077874 -17.792027 0 169400 -17.792039 -17.792039 0.049233851 0.11431375 -0.015432019 0.048819824 -17.792039 0 169500 -17.792041 -17.792041 -0.0090732895 0.032862734 -0.049323167 -0.010759435 -17.792041 0 169600 -17.792042 -17.792042 -0.015166995 -0.024772337 -0.0062102178 -0.01451843 -17.792042 0 169700 -17.792042 -17.792042 -0.0014168998 0.0063058822 -0.0083215653 -0.0022350164 -17.792042 0 169800 -17.792042 -17.792042 0.0048913323 0.0066359623 0.0059091573 0.0021288772 -17.792042 0 169900 -17.792042 -17.792042 -0.00015102506 -0.00018511883 -2.7897292e-05 -0.00024005906 -17.792042 0 170000 -17.792042 -17.792042 9.1875699e-07 -5.5560208e-06 1.0154773e-05 -1.842481e-06 -17.792042 0 170069 -17.792042 -17.792042 -1.7062292e-06 -8.9126501e-07 -1.3713903e-06 -2.8560322e-06 -17.792042 0 Loop time of 3.64378 on 1 procs for 871 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7911580531 -17.7920415352 -17.7920415352 Force two-norm initial, final = 0.142839 1.49319e-08 Force max component initial, final = 0.140148 1.21677e-08 Final line search alpha, max atom move = 1 1.21677e-08 Iterations, force evaluations = 871 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3536 | 3.3536 | 3.3536 | 0.0 | 92.04 Neigh | 0.083615 | 0.083615 | 0.083615 | 0.0 | 2.29 Comm | 0.059125 | 0.059125 | 0.059125 | 0.0 | 1.62 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.01 Modify | 0.0016603 | 0.0016603 | 0.0016603 | 0.0 | 0.05 Other | | 0.1454 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 170069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170069 -17.801716 -17.801716 -11.64144 2.3487104 -0.059571872 -37.213459 -17.801716 0 170100 -17.802752 -17.802752 -0.58578091 -0.033101137 -1.916183 0.1919414 -17.802752 0 170200 -17.802842 -17.802842 0.068110559 0.29533609 0.094963238 -0.18596766 -17.802842 0 170300 -17.802843 -17.802843 -0.0058092657 -0.0037965432 0.004091216 -0.01772247 -17.802843 0 170400 -17.802843 -17.802843 0.0005526985 0.0010156353 0.002356686 -0.0017142257 -17.802843 0 170500 -17.802843 -17.802843 -6.7809121e-05 -0.00015618223 -7.0716045e-05 2.3470911e-05 -17.802843 0 170600 -17.802843 -17.802843 8.0784411e-06 1.4988294e-05 4.857318e-06 4.3897116e-06 -17.802843 0 170617 -17.802843 -17.802843 1.7226328e-07 1.2528136e-07 -3.5925927e-08 4.2743441e-07 -17.802843 0 Loop time of 2.46126 on 1 procs for 548 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 = -17.801715661 -17.8028430246 -17.8028430246 Force two-norm initial, final = 0.161322 4.7297e-09 Force max component initial, final = 0.158466 1.82018e-09 Final line search alpha, max atom move = 1 1.82018e-09 Iterations, force evaluations = 548 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2453 | 2.2453 | 2.2453 | 0.0 | 91.23 Neigh | 0.075742 | 0.075742 | 0.075742 | 0.0 | 3.08 Comm | 0.037707 | 0.037707 | 0.037707 | 0.0 | 1.53 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.01 Modify | 0.0012193 | 0.0012193 | 0.0012193 | 0.0 | 0.05 Other | | 0.1011 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 64 Dangerous builds = 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 : 170617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170617 -17.813869 -17.813869 -13.823336 0.32478466 0.26282706 -42.057621 -17.813869 0 170700 -17.815282 -17.815282 -0.014903327 -0.057592309 0.093962294 -0.081079966 -17.815282 0 170800 -17.815302 -17.815302 0.11022528 0.15118453 0.10124763 0.078243688 -17.815302 0 170900 -17.815303 -17.815303 0.1076825 0.15952358 0.035027809 0.1284961 -17.815303 0 171000 -17.815303 -17.815303 -0.0016070061 -0.0078760661 0.018927749 -0.015872701 -17.815303 0 171100 -17.815303 -17.815303 0.032585254 0.025241736 0.03697639 0.035537637 -17.815303 0 171200 -17.815303 -17.815303 -0.0044022931 -0.0072017677 -0.0023950825 -0.0036100291 -17.815303 0 171300 -17.815303 -17.815303 0.00023021762 0.00019434101 0.00025042289 0.00024588895 -17.815303 0 171371 -17.815303 -17.815303 3.8907115e-06 3.2300167e-05 1.4715932e-05 -3.5343965e-05 -17.815303 0 Loop time of 2.87492 on 1 procs for 754 steps with 116 atoms 57.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8138694094 -17.8153028456 -17.8153028456 Force two-norm initial, final = 0.181831 4.75127e-07 Force max component initial, final = 0.178999 1.50429e-07 Final line search alpha, max atom move = 0.5 7.52146e-08 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6089 | 2.6089 | 2.6089 | 0.0 | 90.75 Neigh | 0.068343 | 0.068343 | 0.068343 | 0.0 | 2.38 Comm | 0.028174 | 0.028174 | 0.028174 | 0.0 | 0.98 Output | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Modify | 0.0015767 | 0.0015767 | 0.0015767 | 0.0 | 0.05 Other | | 0.1676 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 171371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171371 -17.827526 -17.827526 -15.373883 -1.5943343 0.41924112 -44.946557 -17.827526 0 171400 -17.829017 -17.829017 0.31248198 0.49109577 0.51140561 -0.065055437 -17.829017 0 171500 -17.82918 -17.82918 -0.114661 -0.081719224 -0.055298235 -0.20696553 -17.82918 0 171600 -17.829181 -17.829181 -0.048022828 -0.020884836 -0.04160916 -0.081574487 -17.829181 0 171700 -17.829181 -17.829181 -0.0011199843 0.00067209044 0.0035917777 -0.0076238209 -17.829181 0 171800 -17.829181 -17.829181 -0.0011862935 -0.0022836107 0.0016314494 -0.0029067193 -17.829181 0 171900 -17.829181 -17.829181 -0.0010539411 -0.00023944989 -0.002535328 -0.00038704557 -17.829181 0 172000 -17.829181 -17.829181 0.00024523202 0.00037957391 4.2315141e-05 0.00031380702 -17.829181 0 172099 -17.829181 -17.829181 -2.4726729e-07 -3.6146924e-08 1.3254074e-06 -2.0310623e-06 -17.829181 0 Loop time of 3.23965 on 1 procs for 728 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8275263484 -17.8291814274 -17.8291814274 Force two-norm initial, final = 0.194411 1.54062e-07 Force max component initial, final = 0.191181 3.0709e-08 Final line search alpha, max atom move = 0.5 1.53545e-08 Iterations, force evaluations = 728 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9832 | 2.9832 | 2.9832 | 0.0 | 92.09 Neigh | 0.038244 | 0.038244 | 0.038244 | 0.0 | 1.18 Comm | 0.058967 | 0.058967 | 0.058967 | 0.0 | 1.82 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.01 Modify | 0.013818 | 0.013818 | 0.013818 | 0.0 | 0.43 Other | | 0.1451 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 172099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172099 -17.842029 -17.842029 -15.146312 -1.4219438 1.3379683 -45.354961 -17.842029 0 172100 -17.842092 -17.842092 6.131119 9.400882 10.186792 -1.1943166 -17.842092 0 172200 -17.843733 -17.843733 -0.60627569 -0.26234959 -0.21486701 -1.3416105 -17.843733 0 172300 -17.843743 -17.843743 -0.066083309 -0.42337652 0.20762918 0.017497408 -17.843743 0 172400 -17.843746 -17.843746 0.0092954549 0.14163864 -0.023388388 -0.090363888 -17.843746 0 172500 -17.843749 -17.843749 -0.041626282 -0.0078160488 -0.060417324 -0.056645474 -17.843749 0 172600 -17.843749 -17.843749 -0.072408551 0.021664893 -0.091429928 -0.14746062 -17.843749 0 172700 -17.843749 -17.843749 -0.023083276 -0.041316337 -0.013804931 -0.01412856 -17.843749 0 172800 -17.843749 -17.843749 -0.016189015 -0.025037628 -0.015156901 -0.0083725165 -17.843749 0 172900 -17.843749 -17.843749 7.3423654e-05 0.00033706235 0.00014006454 -0.00025685592 -17.843749 0 172918 -17.843749 -17.843749 7.6581002e-05 -0.0011435368 0.0012502595 0.00012302026 -17.843749 0 Loop time of 3.03989 on 1 procs for 819 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 = -17.8420287434 -17.8437489864 -17.8437489864 Force two-norm initial, final = 0.196213 7.26635e-06 Force max component initial, final = 0.1928 5.31182e-06 Final line search alpha, max atom move = 1 5.31182e-06 Iterations, force evaluations = 819 1637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8023 | 2.8023 | 2.8023 | 0.0 | 92.18 Neigh | 0.046399 | 0.046399 | 0.046399 | 0.0 | 1.53 Comm | 0.07491 | 0.07491 | 0.07491 | 0.0 | 2.46 Output | 0.00030637 | 0.00030637 | 0.00030637 | 0.0 | 0.01 Modify | 0.0016763 | 0.0016763 | 0.0016763 | 0.0 | 0.06 Other | | 0.1143 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 172918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 172918 -17.85637 -17.85637 -15.407896 -4.5238065 1.6147783 -43.314659 -17.85637 0 173000 -17.857931 -17.857931 -0.41592647 -0.77678032 -0.13444032 -0.33655876 -17.857931 0 173100 -17.85796 -17.85796 0.5070858 0.59897659 0.58251428 0.33976651 -17.85796 0 173200 -17.85796 -17.85796 -0.099316353 -0.1321888 -0.18455444 0.018794179 -17.85796 0 173300 -17.85796 -17.85796 -0.0030211462 -0.0048435022 -0.0045945203 0.00037458384 -17.85796 0 173400 -17.85796 -17.85796 -0.001194443 -0.00065080842 0.0015827717 -0.0045152922 -17.85796 0 173500 -17.85796 -17.85796 0.0036050034 0.0034390148 0.0056429092 0.0017330861 -17.85796 0 173600 -17.85796 -17.85796 7.4609365e-05 -0.00025450119 -0.0001926321 0.00067096138 -17.85796 0 173700 -17.85796 -17.85796 1.424511e-05 5.8591079e-06 2.0549292e-05 1.632693e-05 -17.85796 0 173800 -17.85796 -17.85796 3.8910571e-06 -1.2918653e-06 7.0297369e-07 1.2262063e-05 -17.85796 0 173900 -17.85796 -17.85796 -1.5002839e-07 2.5256932e-09 -3.7662039e-07 -7.5990483e-08 -17.85796 0 173932 -17.85796 -17.85796 1.2781146e-08 4.0476554e-08 -5.3277737e-09 3.1946569e-09 -17.85796 0 Loop time of 3.06136 on 1 procs for 1014 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8563698215 -17.8579602653 -17.8579602653 Force two-norm initial, final = 0.188327 1.74151e-10 Force max component initial, final = 0.184019 1.71849e-10 Final line search alpha, max atom move = 1 1.71849e-10 Iterations, force evaluations = 1014 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8385 | 2.8385 | 2.8385 | 0.0 | 92.72 Neigh | 0.077835 | 0.077835 | 0.077835 | 0.0 | 2.54 Comm | 0.033873 | 0.033873 | 0.033873 | 0.0 | 1.11 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.01 Modify | 0.0019102 | 0.0019102 | 0.0019102 | 0.0 | 0.06 Other | | 0.1088 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 173932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173932 -17.869059 -17.869059 -13.080696 -6.3751844 3.9276871 -36.79459 -17.869059 0 174000 -17.870196 -17.870196 -0.54889595 -1.5781941 -0.029778255 -0.038715552 -17.870196 0 174100 -17.87022 -17.87022 0.03476449 0.0085664297 -0.096776824 0.19250386 -17.87022 0 174200 -17.870221 -17.870221 -0.024699746 -0.052463146 0.021221687 -0.04285778 -17.870221 0 174300 -17.870221 -17.870221 0.0013877036 0.0031888162 0.0056697654 -0.0046954707 -17.870221 0 174400 -17.870221 -17.870221 -0.00013715379 0.0010188188 0.00022413619 -0.0016544164 -17.870221 0 174500 -17.870221 -17.870221 -1.9509123e-05 -1.0614686e-05 -3.882501e-06 -4.4030182e-05 -17.870221 0 174600 -17.870221 -17.870221 -1.1311044e-06 -1.161212e-06 -9.5368979e-07 -1.2784115e-06 -17.870221 0 174637 -17.870221 -17.870221 -5.7415616e-12 8.8622118e-10 -1.1092181e-09 2.0577221e-10 -17.870221 0 Loop time of 2.27157 on 1 procs for 705 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 = -17.8690592402 -17.8702208867 -17.8702208867 Force two-norm initial, final = 0.162188 1.2189e-10 Force max component initial, final = 0.156231 2.85103e-11 Final line search alpha, max atom move = 1 2.85103e-11 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0724 | 2.0724 | 2.0724 | 0.0 | 91.23 Neigh | 0.0239 | 0.0239 | 0.0239 | 0.0 | 1.05 Comm | 0.027479 | 0.027479 | 0.027479 | 0.0 | 1.21 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0016055 | 0.0016055 | 0.0016055 | 0.0 | 0.07 Other | | 0.1459 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 56 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 : 174637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174637 -17.878255 -17.878255 -9.4084134 -8.4521449 6.1036964 -25.876792 -17.878255 0 174700 -17.878798 -17.878798 -0.39715011 0.0086776011 -0.92143403 -0.2786939 -17.878798 0 174800 -17.878815 -17.878815 -0.015188929 -0.039242212 -0.0038743294 -0.0024502459 -17.878815 0 174900 -17.878815 -17.878815 -0.0015858552 -0.002130674 -0.0044286293 0.0018017377 -17.878815 0 175000 -17.878815 -17.878815 -0.00014740031 -0.0019757894 0.002118653 -0.00058506453 -17.878815 0 175083 -17.878815 -17.878815 -0.0015912718 -0.00078330781 -0.0015832998 -0.0024072077 -17.878815 0 Loop time of 1.92589 on 1 procs for 446 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 = -17.8782545245 -17.8788148254 -17.8788148254 Force two-norm initial, final = 0.120287 1.32094e-05 Force max component initial, final = 0.109821 1.0217e-05 Final line search alpha, max atom move = 1 1.0217e-05 Iterations, force evaluations = 446 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8201 | 1.8201 | 1.8201 | 0.0 | 94.51 Neigh | 0.019041 | 0.019041 | 0.019041 | 0.0 | 0.99 Comm | 0.015933 | 0.015933 | 0.015933 | 0.0 | 0.83 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00092745 | 0.00092745 | 0.00092745 | 0.0 | 0.05 Other | | 0.06976 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 175083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175083 -17.882406 -17.882406 -4.2342398 -9.8462937 8.3774756 -11.233901 -17.882406 0 175100 -17.882497 -17.882497 -0.40526717 -0.80868459 0.015515638 -0.42263255 -17.882497 0 175200 -17.882513 -17.882513 0.036984479 -0.12637439 0.10491242 0.1324154 -17.882513 0 175300 -17.882515 -17.882515 -0.011888367 -0.018037776 -0.018928513 0.0013011869 -17.882515 0 175400 -17.882515 -17.882515 -0.00038378092 0.0025087839 0.0027188305 -0.0063789572 -17.882515 0 175500 -17.882515 -17.882515 0.0001923659 0.00025624134 0.00014139506 0.00017946131 -17.882515 0 175580 -17.882515 -17.882515 7.5119524e-06 1.3008687e-05 1.3171452e-05 -3.644282e-06 -17.882515 0 Loop time of 1.89294 on 1 procs for 497 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 = -17.8824061963 -17.8825147658 -17.8825147658 Force two-norm initial, final = 0.0732573 1.29612e-07 Force max component initial, final = 0.0476623 5.58642e-08 Final line search alpha, max atom move = 1 5.58642e-08 Iterations, force evaluations = 497 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7717 | 1.7717 | 1.7717 | 0.0 | 93.60 Neigh | 0.0080037 | 0.0080037 | 0.0080037 | 0.0 | 0.42 Comm | 0.017303 | 0.017303 | 0.017303 | 0.0 | 0.91 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.05 Other | | 0.09474 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 175580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175580 -17.881401 -17.881401 1.2085701 -10.244483 10.147003 3.7231905 -17.881401 0 175600 -17.88142 -17.88142 -0.082919118 -0.37257966 0.49780495 -0.37398264 -17.88142 0 175700 -17.881421 -17.881421 -0.051542372 -0.1056365 -0.044471273 -0.0045193433 -17.881421 0 175800 -17.881421 -17.881421 0.049880558 0.080319562 0.041292009 0.028030104 -17.881421 0 175900 -17.881421 -17.881421 0.001637575 -8.9117273e-06 0.0032916051 0.0016300317 -17.881421 0 176000 -17.881421 -17.881421 0.00011849333 0.00016819523 0.00013098541 5.6299357e-05 -17.881421 0 176100 -17.881421 -17.881421 -2.0887337e-05 -2.0931027e-05 3.2606466e-05 -7.433745e-05 -17.881421 0 176133 -17.881421 -17.881421 2.7354864e-08 -1.0224504e-06 6.25803e-07 4.7871201e-07 -17.881421 0 Loop time of 1.67565 on 1 procs for 553 steps with 116 atoms 65.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8814005069 -17.8814210477 -17.8814210477 Force two-norm initial, final = 0.0632511 7.46201e-09 Force max component initial, final = 0.043459 4.33859e-09 Final line search alpha, max atom move = 0.5 2.1693e-09 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5909 | 1.5909 | 1.5909 | 0.0 | 94.94 Neigh | 0.0023658 | 0.0023658 | 0.0023658 | 0.0 | 0.14 Comm | 0.016566 | 0.016566 | 0.016566 | 0.0 | 0.99 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.016726 | 0.016726 | 0.016726 | 0.0 | 1.00 Other | | 0.04886 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 176133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176133 -17.875643 -17.875643 6.7264242 1.3337664 0.57885934 18.266647 -17.875643 0 176200 -17.875879 -17.875879 -0.23662202 -0.59648434 -0.11683199 0.003450281 -17.875879 0 176300 -17.875887 -17.875887 0.014572455 -0.16879662 0.11069583 0.10181816 -17.875887 0 176400 -17.875888 -17.875888 -0.10028129 -0.023753014 -0.10839589 -0.16869497 -17.875888 0 176500 -17.875889 -17.875889 -0.041752541 0.051440502 -0.19229847 0.015600346 -17.875889 0 176600 -17.875889 -17.875889 -0.0095700726 -0.0069265689 -0.014381363 -0.0074022853 -17.875889 0 176700 -17.875889 -17.875889 -0.0012104519 -0.0044740227 0.0019197485 -0.0010770815 -17.875889 0 176800 -17.875889 -17.875889 -0.0036419016 -0.0084560913 0.0016732416 -0.0041428551 -17.875889 0 176852 -17.875889 -17.875889 -0.00013845741 -0.00025757518 -1.0155275e-05 -0.00014764177 -17.875889 0 Loop time of 2.04055 on 1 procs for 719 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 = -17.8756428121 -17.8758890774 -17.8758890774 Force two-norm initial, final = 0.0792052 1.6551e-06 Force max component initial, final = 0.0774931 1.09295e-06 Final line search alpha, max atom move = 1 1.09295e-06 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8736 | 1.8736 | 1.8736 | 0.0 | 91.82 Neigh | 0.030029 | 0.030029 | 0.030029 | 0.0 | 1.47 Comm | 0.03859 | 0.03859 | 0.03859 | 0.0 | 1.89 Output | 0.00023365 | 0.00023365 | 0.00023365 | 0.0 | 0.01 Modify | 0.001276 | 0.001276 | 0.001276 | 0.0 | 0.06 Other | | 0.09682 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 176852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176852 -17.870025 -17.870025 7.1188478 -7.8095107 9.9683656 19.197689 -17.870025 0 176900 -17.870287 -17.870287 -0.05336419 -0.30335081 -0.13604477 0.27930301 -17.870287 0 177000 -17.870299 -17.870299 -0.0036744427 0.017221644 -0.0039724327 -0.024272539 -17.870299 0 177100 -17.870299 -17.870299 0.0017570726 0.0086640035 -0.026622989 0.023230204 -17.870299 0 177200 -17.870299 -17.870299 8.084377e-05 -0.0020776327 0.0023947104 -7.4546317e-05 -17.870299 0 177300 -17.870299 -17.870299 0.00040611106 0.00071018075 7.8031438e-05 0.000430121 -17.870299 0 177351 -17.870299 -17.870299 -0.00018888372 0.00019543104 -0.00062647742 -0.00013560479 -17.870299 0 Loop time of 1.20722 on 1 procs for 499 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8700252775 -17.8702992183 -17.8702992183 Force two-norm initial, final = 0.098864 2.89895e-06 Force max component initial, final = 0.0814585 2.65837e-06 Final line search alpha, max atom move = 1 2.65837e-06 Iterations, force evaluations = 499 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1299 | 1.1299 | 1.1299 | 0.0 | 93.59 Neigh | 0.010388 | 0.010388 | 0.010388 | 0.0 | 0.86 Comm | 0.017525 | 0.017525 | 0.017525 | 0.0 | 1.45 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.08 Other | | 0.04831 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 177351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177351 -17.8628 -17.8628 8.731063 -7.8316787 9.5294077 24.49546 -17.8628 0 177400 -17.863214 -17.863214 -2.9607826 -5.1005832 -4.128524 0.34675937 -17.863214 0 177500 -17.863252 -17.863252 0.12318725 -0.23991464 0.26234173 0.34713467 -17.863252 0 177600 -17.863253 -17.863253 -0.059723323 0.10404347 -0.197978 -0.085235436 -17.863253 0 177700 -17.863255 -17.863255 0.11566995 0.099443243 0.18012516 0.06744145 -17.863255 0 177800 -17.863256 -17.863256 0.0077112529 0.023933311 -0.008956184 0.0081566314 -17.863256 0 177900 -17.863256 -17.863256 0.012449488 0.01794 0.018495364 0.00091310072 -17.863256 0 178000 -17.863256 -17.863256 -0.0015804048 -0.002800873 -0.0017053367 -0.00023500469 -17.863256 0 178100 -17.863256 -17.863256 0.0018760588 -8.1181111e-05 0.0014612679 0.0042480897 -17.863256 0 178200 -17.863256 -17.863256 0.00022254823 0.00036847141 0.00029596336 3.2099074e-06 -17.863256 0 178274 -17.863256 -17.863256 0.00011119143 -6.7648899e-06 0.00011287953 0.00022745966 -17.863256 0 Loop time of 2.03367 on 1 procs for 923 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 = -17.8627996476 -17.8632561128 -17.8632561128 Force two-norm initial, final = 0.118117 1.22497e-06 Force max component initial, final = 0.103959 9.65267e-07 Final line search alpha, max atom move = 1 9.65267e-07 Iterations, force evaluations = 923 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8992 | 1.8992 | 1.8992 | 0.0 | 93.39 Neigh | 0.018409 | 0.018409 | 0.018409 | 0.0 | 0.91 Comm | 0.02954 | 0.02954 | 0.02954 | 0.0 | 1.45 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.01 Modify | 0.0016847 | 0.0016847 | 0.0016847 | 0.0 | 0.08 Other | | 0.08456 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 43 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178274 -17.855548 -17.855548 9.0540911 -6.5621173 8.3984053 25.325985 -17.855548 0 178300 -17.855953 -17.855953 -3.0142478 -0.5772103 -5.6007614 -2.8647717 -17.855953 0 178400 -17.855996 -17.855996 -0.19376536 -0.14607011 -0.087103623 -0.34812234 -17.855996 0 178500 -17.855996 -17.855996 -0.025106209 -0.12195211 0.020675458 0.025958029 -17.855996 0 178600 -17.855997 -17.855997 -0.17504976 -0.37101597 -0.18986863 0.03573531 -17.855997 0 178700 -17.855998 -17.855998 0.0031343867 0.0078132414 0.0027233617 -0.0011334431 -17.855998 0 178800 -17.855998 -17.855998 0.00065371887 0.00049722947 7.4443803e-05 0.0013894833 -17.855998 0 178900 -17.855998 -17.855998 0.00019404348 -0.00017988579 -6.1095409e-05 0.00082311163 -17.855998 0 178904 -17.855998 -17.855998 6.5663573e-05 9.0833061e-05 3.9004747e-06 0.00010225718 -17.855998 0 Loop time of 1.74034 on 1 procs for 630 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 = -17.8555484157 -17.855997638 -17.855997638 Force two-norm initial, final = 0.118453 1.0325e-06 Force max component initial, final = 0.107515 4.34083e-07 Final line search alpha, max atom move = 1 4.34083e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6155 | 1.6155 | 1.6155 | 0.0 | 92.83 Neigh | 0.016566 | 0.016566 | 0.016566 | 0.0 | 0.95 Comm | 0.021255 | 0.021255 | 0.021255 | 0.0 | 1.22 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.013442 | 0.013442 | 0.013442 | 0.0 | 0.77 Other | | 0.07333 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 178904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.487 | 4.487 | 4.487 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178904 -17.848969 -17.848969 8.3110457 -5.2861979 6.9914603 23.227875 -17.848969 0 179000 -17.849341 -17.849341 0.10996936 0.59515478 -0.41538525 0.15013855 -17.849341 0 179100 -17.849344 -17.849344 0.078931273 0.027242545 0.14004706 0.069504219 -17.849344 0 179200 -17.849344 -17.849344 0.016225387 -0.0039795043 0.046293049 0.006362617 -17.849344 0 179300 -17.849344 -17.849344 0.0033690156 0.003112287 0.0029544332 0.0040403267 -17.849344 0 179336 -17.849344 -17.849344 -5.757943e-05 0.00021537525 4.9319192e-05 -0.00043743273 -17.849344 0 Loop time of 1.14721 on 1 procs for 432 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 = -17.8489693102 -17.8493436676 -17.8493436676 Force two-norm initial, final = 0.107074 2.25327e-06 Force max component initial, final = 0.0986347 1.85744e-06 Final line search alpha, max atom move = 1 1.85744e-06 Iterations, force evaluations = 432 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 92.69 Neigh | 0.027647 | 0.027647 | 0.027647 | 0.0 | 2.41 Comm | 0.014686 | 0.014686 | 0.014686 | 0.0 | 1.28 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00077128 | 0.00077128 | 0.00077128 | 0.0 | 0.07 Other | | 0.0406 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 33 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179336 -17.843555 -17.843555 6.1411416 -4.8538534 4.2675926 19.009686 -17.843555 0 179400 -17.843798 -17.843798 0.67571769 0.32146197 -0.11391834 1.8196095 -17.843798 0 179500 -17.843805 -17.843805 -0.18901657 0.066080859 -0.42390317 -0.20922739 -17.843805 0 179600 -17.843805 -17.843805 0.0046777019 0.014397681 0.056028062 -0.056392637 -17.843805 0 179700 -17.843805 -17.843805 0.029963608 0.0094766643 0.083184394 -0.0027702354 -17.843805 0 179800 -17.843805 -17.843805 0.0066306574 0.034135319 -0.022766901 0.008523554 -17.843805 0 179900 -17.843805 -17.843805 0.006446169 -0.011355707 0.010463013 0.020231202 -17.843805 0 180000 -17.843805 -17.843805 0.0043920185 0.010281714 0.0052429129 -0.0023485713 -17.843805 0 180100 -17.843805 -17.843805 -0.00060474109 -0.00024264452 -0.00065869777 -0.00091288097 -17.843805 0 180158 -17.843805 -17.843805 -0.00039875279 -0.00046046149 -0.00044951265 -0.00028628423 -17.843805 0 Loop time of 2.35472 on 1 procs for 822 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 = -17.8435549417 -17.843805467 -17.843805467 Force two-norm initial, final = 0.0866268 2.99589e-06 Force max component initial, final = 0.0807433 1.95632e-06 Final line search alpha, max atom move = 1 1.95632e-06 Iterations, force evaluations = 822 1641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2177 | 2.2177 | 2.2177 | 0.0 | 94.18 Neigh | 0.013078 | 0.013078 | 0.013078 | 0.0 | 0.56 Comm | 0.026684 | 0.026684 | 0.026684 | 0.0 | 1.13 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.01 Modify | 0.001447 | 0.001447 | 0.001447 | 0.0 | 0.06 Other | | 0.0955 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 180158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180158 -17.839518 -17.839518 5.1272474 -2.8544723 3.8732297 14.362985 -17.839518 0 180200 -17.839653 -17.839653 -0.23491822 -0.89587659 0.04826122 0.1428607 -17.839653 0 180300 -17.839658 -17.839658 -0.26257832 -0.075706929 -0.33297261 -0.37905543 -17.839658 0 180400 -17.839659 -17.839659 -0.11751636 -0.07575546 -0.10632954 -0.17046407 -17.839659 0 180500 -17.83966 -17.83966 -0.181878 -0.17197315 -0.25178332 -0.12187752 -17.83966 0 180600 -17.839662 -17.839662 -0.00318743 -0.0073584882 -0.0060281732 0.0038243714 -17.839662 0 180700 -17.839662 -17.839662 -0.00065798521 -0.0020083084 -0.001934777 0.0019691298 -17.839662 0 180800 -17.839662 -17.839662 -0.00016016539 -0.00062033975 -0.00024716956 0.00038701313 -17.839662 0 180900 -17.839662 -17.839662 0.00059545802 0.00040027794 0.00030260845 0.0010834877 -17.839662 0 180921 -17.839662 -17.839662 0.00013393697 0.00012219811 0.00013328603 0.00014632678 -17.839662 0 Loop time of 2.43617 on 1 procs for 763 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8395184531 -17.8396619057 -17.8396619057 Force two-norm initial, final = 0.0653528 1.03575e-06 Force max component initial, final = 0.0610185 6.21631e-07 Final line search alpha, max atom move = 1 6.21631e-07 Iterations, force evaluations = 763 1525 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2936 | 2.2936 | 2.2936 | 0.0 | 94.15 Neigh | 0.0065665 | 0.0065665 | 0.0065665 | 0.0 | 0.27 Comm | 0.024605 | 0.024605 | 0.024605 | 0.0 | 1.01 Output | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.01 Modify | 0.0014 | 0.0014 | 0.0014 | 0.0 | 0.06 Other | | 0.1097 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180921 -17.836955 -17.836955 3.5875959 -1.1903855 2.8430123 9.1101609 -17.836955 0 181000 -17.837013 -17.837013 0.0011944366 0.020341308 0.0035413399 -0.020299338 -17.837013 0 181100 -17.837013 -17.837013 0.024549274 0.024199196 -0.0083800809 0.057828706 -17.837013 0 181200 -17.837013 -17.837013 0.014854447 0.0023281205 0.0034491557 0.038786064 -17.837013 0 181300 -17.837013 -17.837013 0.010266692 0.016503798 0.016104167 -0.0018078889 -17.837013 0 181400 -17.837013 -17.837013 0.012327933 0.0097702611 0.0094853905 0.017728148 -17.837013 0 181500 -17.837013 -17.837013 2.8301625e-05 -3.9021147e-06 4.8049465e-06 8.4002042e-05 -17.837013 0 181509 -17.837013 -17.837013 -0.0002045242 -2.7961319e-05 2.6776122e-05 -0.0006123874 -17.837013 0 Loop time of 1.30795 on 1 procs for 588 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 = -17.8369547388 -17.8370127909 -17.8370127909 Force two-norm initial, final = 0.0414888 2.6164e-06 Force max component initial, final = 0.0387093 2.60205e-06 Final line search alpha, max atom move = 1 2.60205e-06 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2328 | 1.2328 | 1.2328 | 0.0 | 94.25 Neigh | 0.004333 | 0.004333 | 0.004333 | 0.0 | 0.33 Comm | 0.017434 | 0.017434 | 0.017434 | 0.0 | 1.33 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.03 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.07 Other | | 0.05205 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 12 Dangerous builds = 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 : 181509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181509 -17.835908 -17.835908 1.2469629 -0.61225668 0.91940428 3.433741 -17.835908 0 181600 -17.835919 -17.835919 -0.032060819 0.029433487 -0.065702487 -0.059913458 -17.835919 0 181700 -17.83592 -17.83592 -0.014213828 -0.035580364 -0.027644878 0.020583757 -17.83592 0 181800 -17.83592 -17.83592 0.0013021483 -0.0084992647 -0.019270617 0.031676326 -17.83592 0 181900 -17.83592 -17.83592 -0.00038415235 0.003323477 0.0013218745 -0.0057978086 -17.83592 0 181955 -17.83592 -17.83592 -0.00026172068 4.0432022e-05 -9.7283884e-05 -0.00072831017 -17.83592 0 Loop time of 1.8126 on 1 procs for 446 steps with 116 atoms 52.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8359084645 -17.8359196015 -17.8359196015 Force two-norm initial, final = 0.0155556 4.35681e-06 Force max component initial, final = 0.0145917 3.09499e-06 Final line search alpha, max atom move = 1 3.09499e-06 Iterations, force evaluations = 446 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6626 | 1.6626 | 1.6626 | 0.0 | 91.72 Neigh | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.09 Comm | 0.038909 | 0.038909 | 0.038909 | 0.0 | 2.15 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.05 Other | | 0.1085 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181955 -17.836488 -17.836488 -1.491769 -0.043825752 -1.2356039 -3.1958774 -17.836488 0 182000 -17.836493 -17.836493 -0.01998923 0.036849793 -0.024947364 -0.071870118 -17.836493 0 182100 -17.836493 -17.836493 1.1790917e-05 0.0011214635 -1.9355465e-07 -0.0010858972 -17.836493 0 182200 -17.836493 -17.836493 0.0010921867 0.0012054418 0.00086499492 0.0012061233 -17.836493 0 182214 -17.836493 -17.836493 5.1494688e-05 3.5894479e-05 5.348482e-05 6.5104765e-05 -17.836493 0 Loop time of 0.725982 on 1 procs for 259 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 = -17.8364878139 -17.8364932578 -17.8364932578 Force two-norm initial, final = 0.0146902 4.81825e-07 Force max component initial, final = 0.0135818 2.76679e-07 Final line search alpha, max atom move = 1 2.76679e-07 Iterations, force evaluations = 259 517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66529 | 0.66529 | 0.66529 | 0.0 | 91.64 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.10 Comm | 0.0081868 | 0.0081868 | 0.0081868 | 0.0 | 1.13 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.06 Other | | 0.05124 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182214 -17.838579 -17.838579 -2.9926074 0.96113539 -2.3541587 -7.5847989 -17.838579 0 182300 -17.838617 -17.838617 0.26368097 0.66199695 0.30697869 -0.17793272 -17.838617 0 182400 -17.83862 -17.83862 0.13813667 0.027231199 0.20138137 0.18579743 -17.83862 0 182500 -17.838621 -17.838621 -0.1164688 -0.18764722 -0.13032751 -0.031431657 -17.838621 0 182600 -17.838622 -17.838622 -0.010865586 -0.0051997944 -0.0070230191 -0.020373943 -17.838622 0 182700 -17.838622 -17.838622 -0.00021339359 -0.00093944311 -0.0013633644 0.0016626267 -17.838622 0 182800 -17.838622 -17.838622 -7.7725332e-05 -1.0296877e-05 0.00016156397 -0.00038444309 -17.838622 0 182832 -17.838622 -17.838622 2.6430835e-06 -2.222307e-06 4.4525231e-07 9.7063051e-06 -17.838622 0 Loop time of 2.82262 on 1 procs for 618 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 = -17.83857944 -17.8386222585 -17.8386222585 Force two-norm initial, final = 0.0345233 8.90057e-08 Force max component initial, final = 0.0322323 4.12477e-08 Final line search alpha, max atom move = 1 4.12477e-08 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.642 | 2.642 | 2.642 | 0.0 | 93.60 Neigh | 0.004946 | 0.004946 | 0.004946 | 0.0 | 0.18 Comm | 0.056308 | 0.056308 | 0.056308 | 0.0 | 1.99 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.01 Modify | 0.0015719 | 0.0015719 | 0.0015719 | 0.0 | 0.06 Other | | 0.1175 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182832 -17.842147 -17.842147 -4.3796513 2.4936696 -3.2323526 -12.400271 -17.842147 0 182900 -17.842259 -17.842259 -0.55858415 -0.91083548 -0.39995216 -0.36496482 -17.842259 0 183000 -17.842263 -17.842263 -0.26219503 -0.39073012 -0.35420299 -0.041651965 -17.842263 0 183100 -17.842264 -17.842264 -0.026639358 -0.029701585 -0.1132027 0.062986209 -17.842264 0 183200 -17.842264 -17.842264 -0.0082088739 -0.024131627 -0.018225829 0.017730834 -17.842264 0 183300 -17.842264 -17.842264 0.00030466182 -2.7290688e-05 0.00028311342 0.00065816273 -17.842264 0 183400 -17.842264 -17.842264 0.00025485943 0.00031512796 0.00027956179 0.00016988853 -17.842264 0 183500 -17.842264 -17.842264 1.8569954e-06 2.0875386e-05 -1.0779794e-06 -1.422642e-05 -17.842264 0 183524 -17.842264 -17.842264 -2.9658469e-05 -3.6888281e-05 6.0359265e-05 -0.00011244639 -17.842264 0 Loop time of 2.60717 on 1 procs for 692 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8421473923 -17.8422641083 -17.8422641083 Force two-norm initial, final = 0.0563422 5.6982e-07 Force max component initial, final = 0.0526907 4.7781e-07 Final line search alpha, max atom move = 1 4.7781e-07 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4486 | 2.4486 | 2.4486 | 0.0 | 93.92 Neigh | 0.013261 | 0.013261 | 0.013261 | 0.0 | 0.51 Comm | 0.043495 | 0.043495 | 0.043495 | 0.0 | 1.67 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.02 Modify | 0.0016682 | 0.0016682 | 0.0016682 | 0.0 | 0.06 Other | | 0.09972 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183524 -17.8471 -17.8471 -5.2025271 4.3218078 -3.4038419 -16.525547 -17.8471 0 183600 -17.847309 -17.847309 -0.010290174 0.023239016 -0.061806461 0.0076969243 -17.847309 0 183700 -17.847312 -17.847312 0.041343338 -0.027131135 0.064205728 0.086955421 -17.847312 0 183800 -17.847312 -17.847312 -0.01822977 -0.089408503 -0.0033534267 0.03807262 -17.847312 0 183900 -17.847312 -17.847312 0.0019380464 0.0023510154 0.0033796104 8.3513448e-05 -17.847312 0 184000 -17.847312 -17.847312 -0.0079194037 -0.0033086668 -0.0083733104 -0.012076234 -17.847312 0 184100 -17.847312 -17.847312 -0.0001701473 -0.00062953321 -0.00074674875 0.00086584007 -17.847312 0 184200 -17.847312 -17.847312 8.0292795e-05 9.1273663e-05 6.9853909e-05 7.9750812e-05 -17.847312 0 184230 -17.847312 -17.847312 3.2096416e-09 -1.5982651e-08 4.8087412e-08 -2.2475837e-08 -17.847312 0 Loop time of 2.89873 on 1 procs for 706 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8471000491 -17.8473119359 -17.8473119359 Force two-norm initial, final = 0.0751651 2.55468e-08 Force max component initial, final = 0.070209 4.55999e-09 Final line search alpha, max atom move = 0.5 2.28e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6938 | 2.6938 | 2.6938 | 0.0 | 92.93 Neigh | 0.012147 | 0.012147 | 0.012147 | 0.0 | 0.42 Comm | 0.026285 | 0.026285 | 0.026285 | 0.0 | 0.91 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.01 Modify | 0.017356 | 0.017356 | 0.017356 | 0.0 | 0.60 Other | | 0.1488 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184230 -17.853292 -17.853292 -6.4874924 5.4458387 -5.5973823 -19.310934 -17.853292 0 184300 -17.853595 -17.853595 -0.029537232 -0.68631654 3.5727782 -2.9750734 -17.853595 0 184400 -17.853601 -17.853601 -0.14626069 0.00037725846 0.0045636991 -0.44372303 -17.853601 0 184500 -17.853602 -17.853602 0.017658976 0.0008487038 0.16140326 -0.10927504 -17.853602 0 184600 -17.853603 -17.853603 0.0010014316 0.034444228 -0.3384578 0.30701787 -17.853603 0 184700 -17.853603 -17.853603 -0.028431097 -0.078796266 -0.044391706 0.03789468 -17.853603 0 184800 -17.853603 -17.853603 0.021822161 0.0065027305 0.042873675 0.016090078 -17.853603 0 184900 -17.853603 -17.853603 -0.0045569717 0.0011330748 -0.0001177467 -0.014686243 -17.853603 0 185000 -17.853603 -17.853603 -2.1348283e-05 -0.00015132698 -0.00014158287 0.000228865 -17.853603 0 185100 -17.853603 -17.853603 -2.1189795e-06 -7.7477712e-06 -6.8019445e-06 8.1927771e-06 -17.853603 0 185200 -17.853603 -17.853603 -1.1767569e-06 -1.4706925e-06 -1.4373559e-06 -6.222224e-07 -17.853603 0 185233 -17.853603 -17.853603 -2.8557373e-06 -2.7600089e-06 -2.8060883e-06 -3.0011147e-06 -17.853603 0 Loop time of 3.62289 on 1 procs for 1003 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 = -17.8532922861 -17.8536030657 -17.8536030657 Force two-norm initial, final = 0.0899345 2.11019e-08 Force max component initial, final = 0.0820277 1.27485e-08 Final line search alpha, max atom move = 1 1.27485e-08 Iterations, force evaluations = 1003 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3812 | 3.3812 | 3.3812 | 0.0 | 93.33 Neigh | 0.012718 | 0.012718 | 0.012718 | 0.0 | 0.35 Comm | 0.051655 | 0.051655 | 0.051655 | 0.0 | 1.43 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.01 Modify | 0.0025027 | 0.0025027 | 0.0025027 | 0.0 | 0.07 Other | | 0.1743 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 185233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185233 -17.860258 -17.860258 -8.7209128 4.3393322 -7.0837042 -23.418366 -17.860258 0 185300 -17.860667 -17.860667 -0.3660685 -0.41565424 -0.5001044 -0.18244687 -17.860667 0 185400 -17.860681 -17.860681 -0.28896614 0.042635199 -0.24961956 -0.65991407 -17.860681 0 185500 -17.860681 -17.860681 0.0089147974 0.090519834 0.0092566417 -0.073032083 -17.860681 0 185600 -17.860681 -17.860681 0.002156803 0.0012755078 0.0019467025 0.0032481986 -17.860681 0 185700 -17.860681 -17.860681 -0.0016188363 -0.0021821385 -0.00078426215 -0.0018901083 -17.860681 0 185800 -17.860681 -17.860681 -0.00026048237 -0.0010096147 0.0011506138 -0.00092244616 -17.860681 0 185900 -17.860681 -17.860681 -1.4238737e-05 -0.00037090777 0.00011243012 0.00021576144 -17.860681 0 185939 -17.860681 -17.860681 8.2001401e-08 1.0381652e-06 -6.165179e-07 -1.7564308e-07 -17.860681 0 Loop time of 1.69477 on 1 procs for 706 steps with 116 atoms 93.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8602578525 -17.8606813704 -17.8606813704 Force two-norm initial, final = 0.107096 1.56163e-07 Force max component initial, final = 0.0994525 3.07285e-08 Final line search alpha, max atom move = 0.5 1.53643e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5578 | 1.5578 | 1.5578 | 0.0 | 91.92 Neigh | 0.02257 | 0.02257 | 0.02257 | 0.0 | 1.33 Comm | 0.040245 | 0.040245 | 0.040245 | 0.0 | 2.37 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0015783 | 0.0015783 | 0.0015783 | 0.0 | 0.09 Other | | 0.0724 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 52 Dangerous builds = 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 : 185939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185939 -17.867379 -17.867379 -7.91522 6.6588793 -8.1352875 -22.269252 -17.867379 0 186000 -17.867768 -17.867768 0.26691166 0.88283968 -0.039846332 -0.042258375 -17.867768 0 186100 -17.867785 -17.867785 0.051242132 0.065993012 0.0548214 0.032911984 -17.867785 0 186200 -17.867785 -17.867785 0.037088168 0.0093665081 0.034898225 0.066999771 -17.867785 0 186300 -17.867785 -17.867785 0.0075278546 0.068411328 0.090718186 -0.13654595 -17.867785 0 186400 -17.867785 -17.867785 -6.4382949e-05 -0.00012377544 0.00042964048 -0.00049901389 -17.867785 0 186474 -17.867785 -17.867785 -0.00011747212 -0.00031799511 6.4645176e-05 -9.9066412e-05 -17.867785 0 Loop time of 1.73477 on 1 procs for 535 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 = -17.8673790521 -17.8677854467 -17.8677854467 Force two-norm initial, final = 0.106106 1.46685e-06 Force max component initial, final = 0.0945449 1.34948e-06 Final line search alpha, max atom move = 1 1.34948e-06 Iterations, force evaluations = 535 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6087 | 1.6087 | 1.6087 | 0.0 | 92.73 Neigh | 0.018136 | 0.018136 | 0.018136 | 0.0 | 1.05 Comm | 0.018644 | 0.018644 | 0.018644 | 0.0 | 1.07 Output | 0.00022268 | 0.00022268 | 0.00022268 | 0.0 | 0.01 Modify | 0.00094151 | 0.00094151 | 0.00094151 | 0.0 | 0.05 Other | | 0.0881 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 43 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186474 -17.873451 -17.873451 -7.7158439 6.4490985 -9.814784 -19.781846 -17.873451 0 186500 -17.873716 -17.873716 0.9197325 2.550059 -0.71613692 0.92527543 -17.873716 0 186600 -17.873742 -17.873742 0.30226125 0.12277048 -0.066894825 0.85090811 -17.873742 0 186700 -17.873749 -17.873749 -0.19163883 0.16427909 -0.62130419 -0.11789139 -17.873749 0 186800 -17.873753 -17.873753 0.086262292 -0.24014449 0.15123373 0.34769764 -17.873753 0 186900 -17.873758 -17.873758 -0.078057632 -0.0017824112 -0.090159889 -0.14223059 -17.873758 0 187000 -17.873759 -17.873759 -0.087431599 -0.085075196 -0.07766584 -0.099553762 -17.873759 0 187100 -17.873759 -17.873759 -0.060162247 -0.079386333 -0.019025627 -0.082074781 -17.873759 0 187200 -17.873759 -17.873759 0.0080706509 0.0079160381 0.0086923244 0.0076035901 -17.873759 0 187300 -17.873759 -17.873759 0.010809315 0.018685409 0.0009324596 0.012810076 -17.873759 0 187400 -17.873759 -17.873759 0.0066112571 0.0038053377 0.0096030715 0.006425362 -17.873759 0 187500 -17.873759 -17.873759 0.00086779381 0.0011430259 0.0021657588 -0.0007054032 -17.873759 0 187557 -17.873759 -17.873759 0.00053661474 0.00030652449 0.00070906681 0.00059425291 -17.873759 0 Loop time of 2.82963 on 1 procs for 1083 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 = -17.8734505673 -17.8737592939 -17.8737592939 Force two-norm initial, final = 0.0988805 4.24728e-06 Force max component initial, final = 0.0839626 3.00932e-06 Final line search alpha, max atom move = 1 3.00932e-06 Iterations, force evaluations = 1083 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6384 | 2.6384 | 2.6384 | 0.0 | 93.24 Neigh | 0.011553 | 0.011553 | 0.011553 | 0.0 | 0.41 Comm | 0.047335 | 0.047335 | 0.047335 | 0.0 | 1.67 Output | 0.00049591 | 0.00049591 | 0.00049591 | 0.0 | 0.02 Modify | 0.002146 | 0.002146 | 0.002146 | 0.0 | 0.08 Other | | 0.1297 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 28 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187557 -17.876909 -17.876909 -3.5710698 8.6747116 -9.0205172 -10.367404 -17.876909 0 187600 -17.877 -17.877 0.0016748013 0.034965834 0.73752743 -0.76746886 -17.877 0 187700 -17.877004 -17.877004 0.00059529852 -0.065362195 0.045043435 0.022104656 -17.877004 0 187800 -17.877004 -17.877004 -0.0058282773 -0.0012089748 -0.0069595737 -0.0093162833 -17.877004 0 187900 -17.877004 -17.877004 0.0013031582 0.0029465576 -0.0020350113 0.0029979284 -17.877004 0 188000 -17.877004 -17.877004 -0.0011581051 -0.0037123804 0.0027307096 -0.0024926444 -17.877004 0 188065 -17.877004 -17.877004 5.4930704e-05 0.00028783423 -0.00036058539 0.00023754327 -17.877004 0 Loop time of 1.62945 on 1 procs for 508 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 = -17.8769093416 -17.8770037225 -17.8770037225 Force two-norm initial, final = 0.06949 2.3175e-06 Force max component initial, final = 0.043993 1.53022e-06 Final line search alpha, max atom move = 1 1.53022e-06 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.491 | 1.491 | 1.491 | 0.0 | 91.51 Neigh | 0.0080545 | 0.0080545 | 0.0080545 | 0.0 | 0.49 Comm | 0.037163 | 0.037163 | 0.037163 | 0.0 | 2.28 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.02 Modify | 0.0011971 | 0.0011971 | 0.0011971 | 0.0 | 0.07 Other | | 0.09174 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 188065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188065 -17.875956 -17.875956 2.0558883 9.507411 -7.3894796 4.0497336 -17.875956 0 188100 -17.875972 -17.875972 -0.070935272 -0.18484575 -0.2352154 0.20725534 -17.875972 0 188200 -17.875972 -17.875972 0.002636319 0.03285439 -0.033839116 0.0088936829 -17.875972 0 188300 -17.875972 -17.875972 -0.0057942425 -0.0042689889 -0.017529685 0.0044159461 -17.875972 0 188400 -17.875972 -17.875972 -0.0014621727 -0.0033489167 -0.00089375931 -0.00014384201 -17.875972 0 188500 -17.875972 -17.875972 -0.00023264996 -0.010350888 0.0038182222 0.0058347162 -17.875972 0 188600 -17.875972 -17.875972 0.00029935326 0.00078644299 -0.000279913 0.0003915298 -17.875972 0 188676 -17.875972 -17.875972 4.1391874e-07 1.9714516e-06 -3.4121064e-06 2.6824111e-06 -17.875972 0 Loop time of 2.0194 on 1 procs for 611 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 = -17.8759563643 -17.875972488 -17.875972488 Force two-norm initial, final = 0.0539717 3.08467e-08 Force max component initial, final = 0.0403392 1.44807e-08 Final line search alpha, max atom move = 1 1.44807e-08 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8848 | 1.8848 | 1.8848 | 0.0 | 93.33 Neigh | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.04 Comm | 0.023619 | 0.023619 | 0.023619 | 0.0 | 1.17 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0025914 | 0.0025914 | 0.0025914 | 0.0 | 0.13 Other | | 0.1075 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 2 Dangerous builds = 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 : 188676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188676 -17.869755 -17.869755 7.2917597 8.8750994 -6.8429694 19.843149 -17.869755 0 188700 -17.870015 -17.870015 -0.72164458 -0.77687521 -0.67119717 -0.71686135 -17.870015 0 188800 -17.870047 -17.870047 -0.0096977718 -0.011856651 -0.022975166 0.0057385011 -17.870047 0 188900 -17.870047 -17.870047 -0.0067703369 0.0035247736 0.00060355395 -0.024439338 -17.870047 0 189000 -17.870047 -17.870047 -0.00064562046 -0.00052542715 -0.00031482065 -0.0010966136 -17.870047 0 189100 -17.870047 -17.870047 0.00079276194 0.00029335407 0.0011438703 0.00094106144 -17.870047 0 189200 -17.870047 -17.870047 -1.2120968e-06 -2.8507258e-05 0.00014296951 -0.00011809854 -17.870047 0 189213 -17.870047 -17.870047 -2.7910766e-05 -4.9707923e-05 -7.4505088e-06 -2.6573865e-05 -17.870047 0 Loop time of 1.78682 on 1 procs for 537 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 = -17.8697545447 -17.8700468389 -17.8700468389 Force two-norm initial, final = 0.0980809 2.5349e-07 Force max component initial, final = 0.084198 2.10943e-07 Final line search alpha, max atom move = 1 2.10943e-07 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6548 | 1.6548 | 1.6548 | 0.0 | 92.61 Neigh | 0.02967 | 0.02967 | 0.02967 | 0.0 | 1.66 Comm | 0.030455 | 0.030455 | 0.030455 | 0.0 | 1.70 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0012343 | 0.0012343 | 0.0012343 | 0.0 | 0.07 Other | | 0.07038 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 189213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189213 -17.858987 -17.858987 12.947484 7.7944475 -5.17229 36.220294 -17.858987 0 189300 -17.859888 -17.859888 -0.79062918 -1.3837586 0.75430469 -1.7424336 -17.859888 0 189400 -17.859896 -17.859896 0.061653131 0.022017803 0.053553171 0.10938842 -17.859896 0 189500 -17.859896 -17.859896 0.17109227 0.10191312 0.19119649 0.22016721 -17.859896 0 189600 -17.859896 -17.859896 0.0006909926 -0.028809302 -0.0036193238 0.034501604 -17.859896 0 189700 -17.859896 -17.859896 -0.0013450197 0.00030356302 -0.0039698404 -0.00036878165 -17.859896 0 189800 -17.859896 -17.859896 0.00023221735 -4.6640754e-07 0.00020163664 0.00049548183 -17.859896 0 189900 -17.859896 -17.859896 2.0712989e-05 7.8028257e-05 2.7845874e-05 -4.3735165e-05 -17.859896 0 189901 -17.859896 -17.859896 -0.00011115021 -2.7114665e-05 -0.00016078795 -0.00014554802 -17.859896 0 Loop time of 2.14395 on 1 procs for 688 steps with 116 atoms 73.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8589872251 -17.8598961036 -17.8598961036 Force two-norm initial, final = 0.161537 9.29757e-07 Force max component initial, final = 0.153721 6.82727e-07 Final line search alpha, max atom move = 1 6.82727e-07 Iterations, force evaluations = 688 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0088 | 2.0088 | 2.0088 | 0.0 | 93.70 Neigh | 0.020315 | 0.020315 | 0.020315 | 0.0 | 0.95 Comm | 0.02591 | 0.02591 | 0.02591 | 0.0 | 1.21 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.01 Modify | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 0.07 Other | | 0.08704 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 189901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189901 -17.845591 -17.845591 15.719958 3.5587234 -3.4320209 47.03317 -17.845591 0 190000 -17.84706 -17.84706 -0.11925936 -0.080489507 -0.073674108 -0.20361447 -17.84706 0 190100 -17.847071 -17.847071 0.055109713 -0.0030303093 0.069450205 0.098909244 -17.847071 0 190200 -17.847071 -17.847071 0.034413262 0.026166857 0.050207053 0.026865875 -17.847071 0 190300 -17.847071 -17.847071 -0.0023852396 -0.014553634 -0.0038252957 0.011223211 -17.847071 0 190400 -17.847071 -17.847071 -0.00079144683 -0.0028461756 -0.0039359723 0.0044078074 -17.847071 0 190500 -17.847071 -17.847071 0.0044989726 0.0038942668 -0.00067249313 0.010275144 -17.847071 0 190600 -17.847071 -17.847071 -0.0023498271 -0.0035190239 -0.0038118266 0.00028136903 -17.847071 0 190641 -17.847071 -17.847071 -4.6397037e-05 -0.0010148688 0.0007204992 0.00015517849 -17.847071 0 Loop time of 2.55312 on 1 procs for 740 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 = -17.8455906409 -17.8470712021 -17.8470712021 Force two-norm initial, final = 0.20452 6.62344e-06 Force max component initial, final = 0.199691 4.31131e-06 Final line search alpha, max atom move = 1 4.31131e-06 Iterations, force evaluations = 740 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2979 | 2.2979 | 2.2979 | 0.0 | 90.00 Neigh | 0.099825 | 0.099825 | 0.099825 | 0.0 | 3.91 Comm | 0.027203 | 0.027203 | 0.027203 | 0.0 | 1.07 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0015662 | 0.0015662 | 0.0015662 | 0.0 | 0.06 Other | | 0.1263 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 190641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190641 -17.831361 -17.831361 19.046014 3.344148 -0.89243039 54.686324 -17.831361 0 190700 -17.833175 -17.833175 -0.37745401 0.90447577 -0.93274856 -1.1040893 -17.833175 0 190800 -17.833236 -17.833236 0.033951906 0.13295836 0.021914802 -0.053017446 -17.833236 0 190900 -17.833236 -17.833236 0.030768283 0.051560073 0.015801902 0.024942873 -17.833236 0 191000 -17.833236 -17.833236 0.0054494616 0.0073625268 0.0066474681 0.0023383898 -17.833236 0 191100 -17.833236 -17.833236 -0.0010246169 -0.0027666036 -0.0032074558 0.0029002088 -17.833236 0 191200 -17.833236 -17.833236 0.0017920336 0.0013673182 0.001381672 0.0026271105 -17.833236 0 191300 -17.833236 -17.833236 0.00010186389 0.00034039616 0.00034619771 -0.0003810022 -17.833236 0 191400 -17.833236 -17.833236 -4.4423042e-06 -1.0230337e-06 -5.8369396e-06 -6.4669393e-06 -17.833236 0 191456 -17.833236 -17.833236 -2.3414158e-06 -5.5109609e-07 1.5201483e-07 -6.625166e-06 -17.833236 0 Loop time of 1.97001 on 1 procs for 815 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 = -17.8313609371 -17.8332363728 -17.8332363728 Force two-norm initial, final = 0.236844 2.92573e-08 Force max component initial, final = 0.232291 2.81396e-08 Final line search alpha, max atom move = 1 2.81396e-08 Iterations, force evaluations = 815 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8287 | 1.8287 | 1.8287 | 0.0 | 92.83 Neigh | 0.028613 | 0.028613 | 0.028613 | 0.0 | 1.45 Comm | 0.030004 | 0.030004 | 0.030004 | 0.0 | 1.52 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.02 Modify | 0.0018024 | 0.0018024 | 0.0018024 | 0.0 | 0.09 Other | | 0.08053 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 191456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191456 -17.817766 -17.817766 18.990109 1.8791278 -0.53105437 55.622253 -17.817766 0 191500 -17.819533 -17.819533 -5.0571725 -1.2054644 -8.4282787 -5.5377745 -17.819533 0 191600 -17.819648 -17.819648 -0.37685362 0.10810552 -0.22235507 -1.0163113 -17.819648 0 191700 -17.819652 -17.819652 0.13857132 0.068322991 0.23371051 0.11368048 -17.819652 0 191800 -17.819653 -17.819653 0.14565036 0.22808132 0.091883976 0.11698577 -17.819653 0 191900 -17.819656 -17.819656 -0.044191683 -0.027909413 -0.078480213 -0.026185422 -17.819656 0 192000 -17.819656 -17.819656 0.0095327306 -0.016329559 0.040307446 0.0046203055 -17.819656 0 192100 -17.819656 -17.819656 0.0043930957 0.018065759 0.024263554 -0.029150026 -17.819656 0 192200 -17.819656 -17.819656 0.00037059295 0.00030392496 0.00058700729 0.0002208466 -17.819656 0 192243 -17.819656 -17.819656 -0.00024730866 -0.0001860833 -0.00063258615 7.6743454e-05 -17.819656 0 Loop time of 1.99112 on 1 procs for 787 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 = -17.8177657651 -17.8196561057 -17.8196561057 Force two-norm initial, final = 0.240576 3.60221e-06 Force max component initial, final = 0.236402 2.69004e-06 Final line search alpha, max atom move = 1 2.69004e-06 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7979 | 1.7979 | 1.7979 | 0.0 | 90.30 Neigh | 0.04469 | 0.04469 | 0.04469 | 0.0 | 2.24 Comm | 0.028598 | 0.028598 | 0.028598 | 0.0 | 1.44 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.01 Modify | 0.0015495 | 0.0015495 | 0.0015495 | 0.0 | 0.08 Other | | 0.1181 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 192243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192243 -17.80543 -17.80543 18.505076 0.83062288 0.7073995 53.977206 -17.80543 0 192300 -17.80711 -17.80711 1.7229957 1.3631906 -4.0152512 7.8210477 -17.80711 0 192400 -17.807155 -17.807155 -0.43476241 -0.42536739 -0.39992796 -0.47899188 -17.807155 0 192500 -17.807157 -17.807157 -0.0076274265 0.025116904 0.040911878 -0.088911062 -17.807157 0 192600 -17.807157 -17.807157 -0.060415126 -0.060298565 -0.053460067 -0.067486746 -17.807157 0 192700 -17.807157 -17.807157 -0.010999782 -0.012658707 -0.0088758964 -0.011464744 -17.807157 0 192800 -17.807157 -17.807157 -0.0030939685 0.0017682364 -0.0020039851 -0.0090461567 -17.807157 0 192900 -17.807157 -17.807157 -0.000266621 0.0018125124 -0.001470887 -0.0011414884 -17.807157 0 193000 -17.807157 -17.807157 0.0024170938 0.0028399993 0.0028678664 0.0015434156 -17.807157 0 193100 -17.807157 -17.807157 -0.00035352964 -0.00038138811 -0.00059812394 -8.1076865e-05 -17.807157 0 193153 -17.807157 -17.807157 -0.0002745903 -0.00033570214 -0.00024446043 -0.00024360832 -17.807157 0 Loop time of 2.6015 on 1 procs for 910 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 = -17.8054301621 -17.8071571723 -17.8071571723 Force two-norm initial, final = 0.233271 2.18512e-06 Force max component initial, final = 0.229547 1.42861e-06 Final line search alpha, max atom move = 1 1.42861e-06 Iterations, force evaluations = 910 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4002 | 2.4002 | 2.4002 | 0.0 | 92.26 Neigh | 0.026223 | 0.026223 | 0.026223 | 0.0 | 1.01 Comm | 0.03137 | 0.03137 | 0.03137 | 0.0 | 1.21 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.02 Modify | 0.0017154 | 0.0017154 | 0.0017154 | 0.0 | 0.07 Other | | 0.1416 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 61 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193153 -17.794728 -17.794728 15.094658 -2.3458371 0.0044453628 47.625367 -17.794728 0 193200 -17.796031 -17.796031 -1.0531785 -0.080816007 -1.8242721 -1.2544476 -17.796031 0 193300 -17.796097 -17.796097 -0.088213886 -0.062934373 -0.12177718 -0.07993011 -17.796097 0 193400 -17.796097 -17.796097 -0.01932687 -0.062519253 -0.096157302 0.10069595 -17.796097 0 193500 -17.796097 -17.796097 0.0074952664 0.038064411 -0.00047354895 -0.015105063 -17.796097 0 193600 -17.796097 -17.796097 0.002189923 0.0010809502 0.0015433213 0.0039454976 -17.796097 0 193700 -17.796097 -17.796097 0.00013283398 0.00022249639 0.00017943748 -3.4319389e-06 -17.796097 0 193789 -17.796097 -17.796097 7.0366238e-05 0.00020826394 0.00013737609 -0.00013454132 -17.796097 0 Loop time of 1.60843 on 1 procs for 636 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 = -17.7947284669 -17.7960973783 -17.7960973783 Force two-norm initial, final = 0.206142 1.21868e-06 Force max component initial, final = 0.202657 8.86754e-07 Final line search alpha, max atom move = 1 8.86754e-07 Iterations, force evaluations = 636 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4993 | 1.4993 | 1.4993 | 0.0 | 93.22 Neigh | 0.018941 | 0.018941 | 0.018941 | 0.0 | 1.18 Comm | 0.023975 | 0.023975 | 0.023975 | 0.0 | 1.49 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0012932 | 0.0012932 | 0.0012932 | 0.0 | 0.08 Other | | 0.06465 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193789 -17.78547 -17.78547 13.414651 -2.0975122 0.35359686 41.987869 -17.78547 0 193800 -17.78627 -17.78627 -17.928066 -26.183868 -26.05919 -1.5411418 -17.78627 0 193900 -17.786529 -17.786529 0.44369803 0.12878995 -0.042277395 1.2445815 -17.786529 0 194000 -17.786534 -17.786534 -0.1300908 0.054673113 -0.23392317 -0.21102235 -17.786534 0 194100 -17.786535 -17.786535 0.11580854 -0.026299279 0.075182942 0.29854196 -17.786535 0 194200 -17.786537 -17.786537 0.064738606 -0.0068548677 0.14194712 0.059123565 -17.786537 0 194300 -17.786537 -17.786537 -3.8800836e-06 -0.00033881385 -0.00020615598 0.00053332957 -17.786537 0 194400 -17.786537 -17.786537 4.0629942e-05 3.5329975e-06 0.00036687308 -0.00024851625 -17.786537 0 194500 -17.786537 -17.786537 -3.2871828e-06 -3.2547639e-06 -3.3551849e-06 -3.2515995e-06 -17.786537 0 194501 -17.786537 -17.786537 -3.2871828e-06 -3.2547639e-06 -3.3551849e-06 -3.2515995e-06 -17.786537 0 Loop time of 1.71751 on 1 procs for 712 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7854704285 -17.7865368611 -17.7865368611 Force two-norm initial, final = 0.181768 2.96888e-08 Force max component initial, final = 0.178761 1.42906e-08 Final line search alpha, max atom move = 0.5 7.14531e-09 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5899 | 1.5899 | 1.5899 | 0.0 | 92.57 Neigh | 0.019979 | 0.019979 | 0.019979 | 0.0 | 1.16 Comm | 0.023124 | 0.023124 | 0.023124 | 0.0 | 1.35 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.0013356 | 0.0013356 | 0.0013356 | 0.0 | 0.08 Other | | 0.08288 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 47 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194501 -17.777737 -17.777737 10.531221 -2.9321693 -0.072632781 34.598464 -17.777737 0 194600 -17.778486 -17.778486 -0.66688768 -0.44994682 -0.68219974 -0.86851649 -17.778486 0 194700 -17.778488 -17.778488 0.022940122 0.058633678 0.034858897 -0.024672209 -17.778488 0 194800 -17.778488 -17.778488 0.0016223627 0.0017602628 -0.037742121 0.040848946 -17.778488 0 194900 -17.778488 -17.778488 0.0065031981 0.00063183245 -0.017976714 0.036854476 -17.778488 0 195000 -17.778488 -17.778488 0.00027842396 0.00030341967 0.00022071261 0.00031113962 -17.778488 0 195045 -17.778488 -17.778488 -2.2019745e-05 3.3170002e-06 -0.00013202277 6.2646536e-05 -17.778488 0 Loop time of 1.70856 on 1 procs for 544 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 = -17.7777366613 -17.7784884623 -17.7784884623 Force two-norm initial, final = 0.150238 6.60653e-07 Force max component initial, final = 0.147372 5.62548e-07 Final line search alpha, max atom move = 1 5.62548e-07 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6007 | 1.6007 | 1.6007 | 0.0 | 93.69 Neigh | 0.012764 | 0.012764 | 0.012764 | 0.0 | 0.75 Comm | 0.018239 | 0.018239 | 0.018239 | 0.0 | 1.07 Output | 0.00022292 | 0.00022292 | 0.00022292 | 0.0 | 0.01 Modify | 0.0012112 | 0.0012112 | 0.0012112 | 0.0 | 0.07 Other | | 0.07543 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 195045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195045 -17.771408 -17.771408 9.2155265 -2.1517514 0.3324411 29.46589 -17.771408 0 195100 -17.771916 -17.771916 -0.79483797 -3.3563671 2.4613172 -1.489464 -17.771916 0 195200 -17.771942 -17.771942 -0.14613624 -0.12245491 -0.19231738 -0.12363642 -17.771942 0 195300 -17.771942 -17.771942 -0.090679041 -0.080290536 -0.13327114 -0.058475449 -17.771942 0 195400 -17.771942 -17.771942 0.010876918 0.0073200575 0.011921511 0.013389185 -17.771942 0 195500 -17.771942 -17.771942 0.027240245 0.03740878 0.028117205 0.01619475 -17.771942 0 195600 -17.771942 -17.771942 0.00044076296 -0.003360532 -0.00036519374 0.0050480146 -17.771942 0 195700 -17.771942 -17.771942 -0.0010402197 -0.00094243181 -0.00070590931 -0.0014723179 -17.771942 0 195800 -17.771942 -17.771942 7.9475489e-05 0.00065857955 -0.00035551415 -6.4638931e-05 -17.771942 0 195900 -17.771942 -17.771942 1.4855971e-05 7.5505682e-05 8.3907482e-05 -0.00011484525 -17.771942 0 195929 -17.771942 -17.771942 -6.8896271e-06 -6.4530561e-06 -8.8450376e-06 -5.3707875e-06 -17.771942 0 Loop time of 2.10424 on 1 procs for 884 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 = -17.7714079056 -17.771942455 -17.771942455 Force two-norm initial, final = 0.127769 6.10787e-08 Force max component initial, final = 0.125559 3.77021e-08 Final line search alpha, max atom move = 1 3.77021e-08 Iterations, force evaluations = 884 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9399 | 1.9399 | 1.9399 | 0.0 | 92.19 Neigh | 0.019842 | 0.019842 | 0.019842 | 0.0 | 0.94 Comm | 0.037316 | 0.037316 | 0.037316 | 0.0 | 1.77 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0016563 | 0.0016563 | 0.0016563 | 0.0 | 0.08 Other | | 0.1052 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 195929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195929 -17.766455 -17.766455 7.224643 -1.8714724 0.27745454 23.267947 -17.766455 0 196000 -17.766783 -17.766783 -1.2371312 -1.1800671 -1.4734674 -1.0578592 -17.766783 0 196100 -17.76679 -17.76679 -0.17147624 0.17477747 -0.47493062 -0.21427558 -17.76679 0 196200 -17.766791 -17.766791 -0.054149963 0.19627923 -0.12758377 -0.23114534 -17.766791 0 196300 -17.766793 -17.766793 -0.082618744 -0.049630493 -0.10689047 -0.091335266 -17.766793 0 196400 -17.766793 -17.766793 -0.010175418 0.012633731 -0.010140699 -0.033019286 -17.766793 0 196500 -17.766793 -17.766793 0.0026084727 0.0018024199 0.0065000076 -0.00047700953 -17.766793 0 196600 -17.766793 -17.766793 0.0029445243 -0.0013642255 0.0032369121 0.0069608862 -17.766793 0 196700 -17.766793 -17.766793 -0.0019601684 -0.003522622 -0.00046295874 -0.0018949245 -17.766793 0 196800 -17.766793 -17.766793 -6.0580785e-05 0.0020926974 -0.0016405224 -0.00063391737 -17.766793 0 196865 -17.766793 -17.766793 0.00013317988 0.0010023404 -0.00067320216 7.0401377e-05 -17.766793 0 Loop time of 3.30246 on 1 procs for 936 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7664549716 -17.7667927306 -17.7667927306 Force two-norm initial, final = 0.10096 5.19857e-06 Force max component initial, final = 0.0991836 4.27397e-06 Final line search alpha, max atom move = 1 4.27397e-06 Iterations, force evaluations = 936 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0855 | 3.0855 | 3.0855 | 0.0 | 93.43 Neigh | 0.01316 | 0.01316 | 0.01316 | 0.0 | 0.40 Comm | 0.030833 | 0.030833 | 0.030833 | 0.0 | 0.93 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0019042 | 0.0019042 | 0.0019042 | 0.0 | 0.06 Other | | 0.1708 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 196865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196865 -17.762782 -17.762782 5.3323641 -1.4766578 0.20702093 17.266729 -17.762782 0 196900 -17.762958 -17.762958 0.81350142 0.51796571 0.31395654 1.608582 -17.762958 0 197000 -17.762967 -17.762967 0.084099502 0.52752752 0.6048736 -0.88010261 -17.762967 0 197100 -17.762971 -17.762971 0.0036988219 0.018745648 0.015650311 -0.023299493 -17.762971 0 197200 -17.762971 -17.762971 -0.011319196 -0.014431808 -0.011011048 -0.008514731 -17.762971 0 197300 -17.762971 -17.762971 1.9158895e-05 0.00010128225 0.00021553102 -0.00025933659 -17.762971 0 197400 -17.762971 -17.762971 -0.00017030374 -0.00039261213 -0.00026829465 0.00014999557 -17.762971 0 197500 -17.762971 -17.762971 2.2276581e-06 4.672448e-06 4.1729853e-06 -2.1624592e-06 -17.762971 0 197571 -17.762971 -17.762971 -2.9791252e-09 -1.3929497e-08 9.2321264e-09 -4.240005e-09 -17.762971 0 Loop time of 3.03747 on 1 procs for 706 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7627824954 -17.7629712861 -17.7629712861 Force two-norm initial, final = 0.0749581 3.24901e-09 Force max component initial, final = 0.0736233 6.47623e-10 Final line search alpha, max atom move = 0.5 3.23812e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.868 | 2.868 | 2.868 | 0.0 | 94.42 Neigh | 0.021082 | 0.021082 | 0.021082 | 0.0 | 0.69 Comm | 0.038193 | 0.038193 | 0.038193 | 0.0 | 1.26 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0013797 | 0.0013797 | 0.0013797 | 0.0 | 0.05 Other | | 0.1086 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 197571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197571 -17.760336 -17.760336 3.5327823 -1.0154356 0.13165415 11.482128 -17.760336 0 197600 -17.760415 -17.760415 -0.013153963 0.019028855 -0.32904769 0.27055695 -17.760415 0 197700 -17.760418 -17.760418 0.1213408 -0.04007756 0.20830363 0.19579632 -17.760418 0 197800 -17.76042 -17.76042 0.0088089194 -0.047965834 -0.042533055 0.11692565 -17.76042 0 197900 -17.76042 -17.76042 0.014972074 0.090483051 -0.07443547 0.028868643 -17.76042 0 198000 -17.760421 -17.760421 -0.00017867531 -0.002393708 0.0016036874 0.00025399462 -17.760421 0 198100 -17.760421 -17.760421 -1.699509e-05 0.00012053781 0.00016877088 -0.00034029395 -17.760421 0 198169 -17.760421 -17.760421 -0.00029962939 -0.00028147125 -0.00044252703 -0.00017488987 -17.760421 0 Loop time of 2.61243 on 1 procs for 598 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 = -17.7603357619 -17.7604205954 -17.7604205954 Force two-norm initial, final = 0.0498617 2.38013e-06 Force max component initial, final = 0.048969 1.88754e-06 Final line search alpha, max atom move = 1 1.88754e-06 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5181 | 2.5181 | 2.5181 | 0.0 | 96.39 Neigh | 0.0037649 | 0.0037649 | 0.0037649 | 0.0 | 0.14 Comm | 0.031773 | 0.031773 | 0.031773 | 0.0 | 1.22 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.0012248 | 0.0012248 | 0.0012248 | 0.0 | 0.05 Other | | 0.05741 | | | 2.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198169 -17.759077 -17.759077 1.8125683 -0.51945572 0.053355118 5.9038055 -17.759077 0 198200 -17.759098 -17.759098 0.082148943 0.35254228 0.013308432 -0.11940388 -17.759098 0 198300 -17.759099 -17.759099 -0.0016101807 -0.0056734651 -0.0048013542 0.0056442773 -17.759099 0 198400 -17.759099 -17.759099 0.00053542597 0.0014492396 0.0017604532 -0.0016034148 -17.759099 0 198437 -17.759099 -17.759099 4.0196619e-05 0.00016946831 0.00026966887 -0.00031854732 -17.759099 0 Loop time of 1.09084 on 1 procs for 268 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 = -17.7590765713 -17.7590993882 -17.7590993882 Force two-norm initial, final = 0.0256374 2.04635e-06 Force max component initial, final = 0.0251823 1.35874e-06 Final line search alpha, max atom move = 1 1.35874e-06 Iterations, force evaluations = 268 535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 94.66 Neigh | 0.0025239 | 0.0025239 | 0.0025239 | 0.0 | 0.23 Comm | 0.0075021 | 0.0075021 | 0.0075021 | 0.0 | 0.69 Output | 0.012463 | 0.012463 | 0.012463 | 0.0 | 1.14 Modify | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.04 Other | | 0.03537 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198437 -17.758985 -17.758985 0.15571517 -0.015802802 -0.023319045 0.50626737 -17.758985 0 198500 -17.758985 -17.758985 -0.0051218399 -0.0055055027 -0.00039555215 -0.0094644648 -17.758985 0 198600 -17.758985 -17.758985 0.0036925792 0.0030135829 0.0033419129 0.0047222416 -17.758985 0 198700 -17.758985 -17.758985 -0.0008113682 0.0020722036 -0.0046009922 9.4684047e-05 -17.758985 0 198800 -17.758985 -17.758985 3.5627561e-05 3.4861201e-05 3.5278e-05 3.6743483e-05 -17.758985 0 198815 -17.758985 -17.758985 0.00020425483 0.00013025207 0.00030086131 0.00018165112 -17.758985 0 Loop time of 1.60835 on 1 procs for 378 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 = -17.758985202 -17.7589853736 -17.7589853736 Force two-norm initial, final = 0.00219372 1.61281e-06 Force max component initial, final = 0.00215961 1.28341e-06 Final line search alpha, max atom move = 1 1.28341e-06 Iterations, force evaluations = 378 753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5331 | 1.5331 | 1.5331 | 0.0 | 95.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01153 | 0.01153 | 0.01153 | 0.0 | 0.72 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00063324 | 0.00063324 | 0.00063324 | 0.0 | 0.04 Other | | 0.06288 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198815 -17.760061 -17.760061 -1.4561639 0.47159908 -0.09892603 -4.7411647 -17.760061 0 198900 -17.760076 -17.760076 0.042457241 0.090407531 0.045523301 -0.0085591081 -17.760076 0 199000 -17.760076 -17.760076 0.015701164 0.01113682 0.028018657 0.0079480141 -17.760076 0 199100 -17.760076 -17.760076 0.014222502 0.036963263 -0.015655786 0.02136003 -17.760076 0 199200 -17.760076 -17.760076 0.00058970143 0.00034775867 0.00093612473 0.0004852209 -17.760076 0 199300 -17.760076 -17.760076 2.6891362e-05 -1.0579177e-05 0.00010671219 -1.5458932e-05 -17.760076 0 199334 -17.760076 -17.760076 -7.8420625e-06 -1.0357002e-05 -1.2915755e-06 -1.187761e-05 -17.760076 0 Loop time of 2.26278 on 1 procs for 519 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 = -17.7600610767 -17.7600763251 -17.7600763251 Force two-norm initial, final = 0.0206137 7.89896e-08 Force max component initial, final = 0.0202248 5.06672e-08 Final line search alpha, max atom move = 1 5.06672e-08 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1526 | 2.1526 | 2.1526 | 0.0 | 95.13 Neigh | 0.0018189 | 0.0018189 | 0.0018189 | 0.0 | 0.08 Comm | 0.044766 | 0.044766 | 0.044766 | 0.0 | 1.98 Output | 0.00024939 | 0.00024939 | 0.00024939 | 0.0 | 0.01 Modify | 0.0010188 | 0.0010188 | 0.0010188 | 0.0 | 0.05 Other | | 0.06235 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199334 -17.762323 -17.762323 -3.0400749 0.92244695 -0.17200188 -9.8706699 -17.762323 0 199400 -17.762383 -17.762383 0.2942883 0.099692954 0.30391146 0.47926048 -17.762383 0 199500 -17.762389 -17.762389 0.06189553 -0.29080603 0.095006694 0.38148593 -17.762389 0 199600 -17.76239 -17.76239 0.050771426 0.0577656 0.068639862 0.025908816 -17.76239 0 199700 -17.76239 -17.76239 0.10390157 0.046008533 0.18470495 0.080991232 -17.76239 0 199800 -17.76239 -17.76239 0.016558052 0.023778706 0.015208847 0.010686602 -17.76239 0 199900 -17.76239 -17.76239 0.0037475207 0.014776748 0.0093876415 -0.012921828 -17.76239 0 200000 -17.76239 -17.76239 -0.0038851108 0.0021656534 0.0027230214 -0.016544007 -17.76239 0 200100 -17.76239 -17.76239 -0.0011060397 -0.00092684829 0.00083727068 -0.0032285414 -17.76239 0 200163 -17.76239 -17.76239 0.0012367448 0.0016001723 0.00092961469 0.0011804476 -17.76239 0 Loop time of 3.50438 on 1 procs for 829 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 = -17.7623227641 -17.7623901533 -17.7623901533 Force two-norm initial, final = 0.0428886 9.5804e-06 Force max component initial, final = 0.0421035 6.82458e-06 Final line search alpha, max atom move = 1 6.82458e-06 Iterations, force evaluations = 829 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2764 | 3.2764 | 3.2764 | 0.0 | 93.49 Neigh | 0.018439 | 0.018439 | 0.018439 | 0.0 | 0.53 Comm | 0.058775 | 0.058775 | 0.058775 | 0.0 | 1.68 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 0.04 Other | | 0.1489 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 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 : 200163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200163 -17.765807 -17.765807 -4.608986 1.3177907 -0.23926154 -14.905487 -17.765807 0 200200 -17.76595 -17.76595 -0.3246678 0.11305558 -0.50333681 -0.58372217 -17.76595 0 200300 -17.765957 -17.765957 -0.38925452 -0.035590336 -0.36756095 -0.76461228 -17.765957 0 200400 -17.765961 -17.765961 0.20995432 -0.054276287 0.47271112 0.21142814 -17.765961 0 200500 -17.765962 -17.765962 -0.022726399 0.15402539 -0.24009613 0.017891544 -17.765962 0 200600 -17.765964 -17.765964 0.0037507274 1.2808501e-05 0.0003299287 0.010909445 -17.765964 0 200700 -17.765964 -17.765964 0.002162712 -0.0034442502 4.4899054e-05 0.0098874872 -17.765964 0 200800 -17.765964 -17.765964 0.0015107764 -0.0043804005 0.0061451102 0.0027676195 -17.765964 0 200875 -17.765964 -17.765964 -4.7321193e-05 -4.5914319e-05 -5.115977e-05 -4.4889492e-05 -17.765964 0 Loop time of 1.90813 on 1 procs for 712 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7658072117 -17.765964019 -17.765964019 Force two-norm initial, final = 0.0647325 7.01224e-07 Force max component initial, final = 0.0635711 2.18154e-07 Final line search alpha, max atom move = 0.5 1.09077e-07 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7608 | 1.7608 | 1.7608 | 0.0 | 92.28 Neigh | 0.020951 | 0.020951 | 0.020951 | 0.0 | 1.10 Comm | 0.040918 | 0.040918 | 0.040918 | 0.0 | 2.14 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.02 Modify | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.08 Other | | 0.0837 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15545 ave 15545 max 15545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15545 Ave neighs/atom = 134.009 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 : 200875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200875 -17.770568 -17.770568 -6.1781146 1.6296319 -0.3006465 -19.863329 -17.770568 0 200900 -17.770815 -17.770815 3.2365621 -2.4540845 3.0033071 9.1604635 -17.770815 0 201000 -17.770849 -17.770849 -0.0029993348 0.35790838 -0.079120677 -0.2877857 -17.770849 0 201100 -17.770851 -17.770851 -0.0029710322 0.16056136 -0.1962527 0.026778242 -17.770851 0 201200 -17.770851 -17.770851 -0.025108646 0.088425496 -0.046461555 -0.11728988 -17.770851 0 201300 -17.770852 -17.770852 -0.00059857487 0.02468569 -0.072512544 0.046031129 -17.770852 0 201400 -17.770852 -17.770852 0.00034144032 -0.00060768645 0.00042869154 0.0012033159 -17.770852 0 201433 -17.770852 -17.770852 4.2008892e-05 0.00047158765 -0.00022672198 -0.000118839 -17.770852 0 Loop time of 1.50471 on 1 procs for 558 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 = -17.7705677155 -17.7708519747 -17.7708519747 Force two-norm initial, final = 0.0862118 2.49948e-06 Force max component initial, final = 0.0846989 2.01029e-06 Final line search alpha, max atom move = 1 2.01029e-06 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3838 | 1.3838 | 1.3838 | 0.0 | 91.97 Neigh | 0.01448 | 0.01448 | 0.01448 | 0.0 | 0.96 Comm | 0.036023 | 0.036023 | 0.036023 | 0.0 | 2.39 Output | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.01 Modify | 0.0011756 | 0.0011756 | 0.0011756 | 0.0 | 0.08 Other | | 0.06899 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 201433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201433 -17.776679 -17.776679 -7.0049836 2.8045235 -0.21614515 -23.603329 -17.776679 0 201500 -17.777095 -17.777095 -0.67805345 -1.0073761 -0.32371582 -0.70306847 -17.777095 0 201600 -17.777114 -17.777114 -0.12632506 -0.051654706 -0.16794878 -0.15937168 -17.777114 0 201700 -17.777115 -17.777115 -0.064595555 -0.1087 0.06724433 -0.15233099 -17.777115 0 201800 -17.777119 -17.777119 -0.22108461 -0.73423814 -0.35388084 0.42486516 -17.777119 0 201900 -17.77712 -17.77712 0.012277616 0.015159618 0.021323345 0.00034988622 -17.77712 0 202000 -17.77712 -17.77712 0.00064466028 0.00020013718 0.0059071458 -0.0041733022 -17.77712 0 202100 -17.77712 -17.77712 0.0029035208 0.016419211 -0.00045364885 -0.0072550001 -17.77712 0 202200 -17.77712 -17.77712 -0.0010625689 -0.00084011588 -0.00033666479 -0.0020109259 -17.77712 0 202300 -17.77712 -17.77712 -1.6833879e-05 -1.7561992e-05 -3.5931126e-06 -2.9346532e-05 -17.77712 0 202380 -17.77712 -17.77712 -2.0208167e-07 -1.9827276e-07 -2.2397319e-07 -1.8399905e-07 -17.77712 0 Loop time of 4.03334 on 1 procs for 947 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 = -17.7766793512 -17.7771199007 -17.7771199007 Force two-norm initial, final = 0.102897 1.70811e-09 Force max component initial, final = 0.100619 9.5449e-10 Final line search alpha, max atom move = 1 9.5449e-10 Iterations, force evaluations = 947 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7287 | 3.7287 | 3.7287 | 0.0 | 92.45 Neigh | 0.035019 | 0.035019 | 0.035019 | 0.0 | 0.87 Comm | 0.075057 | 0.075057 | 0.075057 | 0.0 | 1.86 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.01 Modify | 0.0019562 | 0.0019562 | 0.0019562 | 0.0 | 0.05 Other | | 0.1924 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 202380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202380 -17.784258 -17.784258 -8.6041754 2.8547493 -0.24571278 -28.421563 -17.784258 0 202400 -17.78477 -17.78477 2.9737155 3.5582102 2.5362802 2.8266561 -17.78477 0 202500 -17.784878 -17.784878 0.20495951 -0.21782434 0.28912457 0.5435783 -17.784878 0 202600 -17.784886 -17.784886 -0.046265165 -0.17518174 0.13674301 -0.10035676 -17.784886 0 202700 -17.784887 -17.784887 -0.086708969 -0.14893405 -0.097249356 -0.013943505 -17.784887 0 202800 -17.784888 -17.784888 0.0047430996 0.0044653072 0.0083688703 0.0013951213 -17.784888 0 202900 -17.784888 -17.784888 -0.00055392667 0.0012079674 -0.00047781469 -0.0023919327 -17.784888 0 203000 -17.784888 -17.784888 -0.00010733895 -0.00014671422 -0.00016403295 -1.1269686e-05 -17.784888 0 203099 -17.784888 -17.784888 -7.8339925e-06 -3.0648801e-05 1.4777108e-05 -7.6302846e-06 -17.784888 0 Loop time of 3.20423 on 1 procs for 719 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.784257732 -17.7848876194 -17.7848876194 Force two-norm initial, final = 0.123624 3.35576e-07 Force max component initial, final = 0.121118 1.30551e-07 Final line search alpha, max atom move = 0.5 6.52756e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9936 | 2.9936 | 2.9936 | 0.0 | 93.43 Neigh | 0.036573 | 0.036573 | 0.036573 | 0.0 | 1.14 Comm | 0.054106 | 0.054106 | 0.054106 | 0.0 | 1.69 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.01 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.04 Other | | 0.1182 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 50 Dangerous builds = 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 : 203099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203099 -17.793269 -17.793269 -10.869079 1.7396481 -0.35875104 -33.988134 -17.793269 0 203100 -17.793305 -17.793305 4.5484916 7.6382446 6.7064775 -0.69924725 -17.793305 0 203200 -17.794152 -17.794152 -0.16682452 0.19017479 0.12891824 -0.81956659 -17.794152 0 203300 -17.794154 -17.794154 0.010924883 -0.063147987 -0.067494927 0.16341756 -17.794154 0 203400 -17.794155 -17.794155 0.098359306 0.25921619 0.1957074 -0.15984568 -17.794155 0 203500 -17.794158 -17.794158 -0.13658836 -0.34392126 0.0053150128 -0.071158818 -17.794158 0 203600 -17.794159 -17.794159 0.0031064599 0.0054260569 0.00051636988 0.0033769529 -17.794159 0 203700 -17.794159 -17.794159 0.00079946026 0.0011444854 0.0019649663 -0.00071107091 -17.794159 0 203793 -17.794159 -17.794159 -0.0004020397 -0.00049274668 -0.00042482713 -0.00028854527 -17.794159 0 Loop time of 3.14182 on 1 procs for 694 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7932686006 -17.7941588119 -17.7941588119 Force two-norm initial, final = 0.14717 4.81609e-06 Force max component initial, final = 0.144784 2.09791e-06 Final line search alpha, max atom move = 1 2.09791e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.907 | 2.907 | 2.907 | 0.0 | 92.52 Neigh | 0.040322 | 0.040322 | 0.040322 | 0.0 | 1.28 Comm | 0.02571 | 0.02571 | 0.02571 | 0.0 | 0.82 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.05 Other | | 0.167 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 203793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203793 -17.803839 -17.803839 -11.235794 3.1777178 0.0050305284 -36.890131 -17.803839 0 203800 -17.80458 -17.80458 -0.82971801 -1.4791534 -1.6693414 0.6593407 -17.80458 0 203900 -17.804943 -17.804943 0.3290753 2.5657385 -0.7106886 -0.86782401 -17.804943 0 204000 -17.80497 -17.80497 0.32294865 0.32174421 0.3909883 0.25611345 -17.80497 0 204100 -17.80497 -17.80497 0.014305161 -0.15422995 0.14208144 0.055063987 -17.80497 0 204200 -17.80497 -17.80497 -0.029611536 -0.00013214597 -0.013080363 -0.075622098 -17.80497 0 204300 -17.80497 -17.80497 0.084765612 0.07498144 0.065966689 0.11334871 -17.80497 0 204400 -17.80497 -17.80497 -0.0087305976 -0.011694434 -0.0095758583 -0.0049215004 -17.80497 0 204465 -17.80497 -17.80497 -0.00043143001 8.6250454e-05 -0.00011075355 -0.0012697869 -17.80497 0 Loop time of 2.40899 on 1 procs for 672 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8038387891 -17.804970257 -17.804970257 Force two-norm initial, final = 0.160184 6.11841e-06 Force max component initial, final = 0.157073 5.40674e-06 Final line search alpha, max atom move = 1 5.40674e-06 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2035 | 2.2035 | 2.2035 | 0.0 | 91.47 Neigh | 0.053602 | 0.053602 | 0.053602 | 0.0 | 2.23 Comm | 0.025642 | 0.025642 | 0.025642 | 0.0 | 1.06 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.0013437 | 0.0013437 | 0.0013437 | 0.0 | 0.06 Other | | 0.1247 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 92 Dangerous builds = 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 : 204465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204465 -17.815958 -17.815958 -14.089704 -0.36559708 -0.11348911 -41.790025 -17.815958 0 204500 -17.817249 -17.817249 -1.9450902 -11.289328 12.79765 -7.3435925 -17.817249 0 204600 -17.817354 -17.817354 0.04272068 2.3827879 -3.2447357 0.99010976 -17.817354 0 204700 -17.817364 -17.817364 0.042219893 0.14654702 -0.045437544 0.025550205 -17.817364 0 204800 -17.817364 -17.817364 0.035017668 0.040996927 0.0159214 0.048134678 -17.817364 0 204900 -17.817364 -17.817364 0.053844105 0.037276285 0.071939825 0.052316207 -17.817364 0 205000 -17.817364 -17.817364 0.0004518235 0.0027324186 0.00028665076 -0.0016635989 -17.817364 0 205100 -17.817364 -17.817364 -0.00059907748 -0.0011835659 -0.00049774406 -0.00011592245 -17.817364 0 205167 -17.817364 -17.817364 0.00019248307 0.00016537192 0.00026000763 0.00015206966 -17.817364 0 Loop time of 2.56523 on 1 procs for 702 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 = -17.8159581614 -17.8173639544 -17.8173639544 Force two-norm initial, final = 0.180671 1.95301e-06 Force max component initial, final = 0.177845 1.10593e-06 Final line search alpha, max atom move = 1 1.10593e-06 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3287 | 2.3287 | 2.3287 | 0.0 | 90.78 Neigh | 0.045823 | 0.045823 | 0.045823 | 0.0 | 1.79 Comm | 0.068334 | 0.068334 | 0.068334 | 0.0 | 2.66 Output | 0.0002284 | 0.0002284 | 0.0002284 | 0.0 | 0.01 Modify | 0.017319 | 0.017319 | 0.017319 | 0.0 | 0.68 Other | | 0.1049 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 63 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 : 205167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205167 -17.82938 -17.82938 -15.832301 -2.509871 0.11144583 -45.098479 -17.82938 0 205200 -17.830865 -17.830865 -0.68260001 -0.87379319 -0.7794354 -0.39457145 -17.830865 0 205300 -17.830994 -17.830994 0.33764343 0.7065841 1.2067613 -0.90041508 -17.830994 0 205400 -17.831003 -17.831003 0.034998361 0.082946785 0.19808501 -0.17603671 -17.831003 0 205500 -17.831008 -17.831008 0.052700596 -0.18845919 0.14894149 0.19761949 -17.831008 0 205600 -17.831011 -17.831011 -0.017166823 -0.015235879 -0.020848929 -0.015415663 -17.831011 0 205700 -17.831011 -17.831011 0.0060238251 0.0030320114 -0.01040573 0.025445194 -17.831011 0 205800 -17.831011 -17.831011 0.0013958086 0.0026407727 0.016682831 -0.015136178 -17.831011 0 205900 -17.831011 -17.831011 -0.00033593707 -0.00038627715 -0.0013582377 0.00073670363 -17.831011 0 206000 -17.831011 -17.831011 -0.0064393289 -0.00027910748 -0.0074052991 -0.01163358 -17.831011 0 206100 -17.831011 -17.831011 -0.005188477 -0.010097161 -0.001439759 -0.0040285111 -17.831011 0 206200 -17.831011 -17.831011 -0.0044466327 -0.0042468239 -0.0049764212 -0.0041166529 -17.831011 0 206300 -17.831011 -17.831011 -0.00056290681 -0.00015218691 -0.00085144513 -0.00068508839 -17.831011 0 206311 -17.831011 -17.831011 -1.2081852e-05 8.1599055e-06 4.2878916e-05 -8.7284376e-05 -17.831011 0 Loop time of 3.79619 on 1 procs for 1144 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8293796089 -17.8310112464 -17.8310112464 Force two-norm initial, final = 0.195127 5.01258e-07 Force max component initial, final = 0.191814 3.71252e-07 Final line search alpha, max atom move = 1 3.71252e-07 Iterations, force evaluations = 1144 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5775 | 3.5775 | 3.5775 | 0.0 | 94.24 Neigh | 0.047034 | 0.047034 | 0.047034 | 0.0 | 1.24 Comm | 0.040035 | 0.040035 | 0.040035 | 0.0 | 1.05 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.01 Modify | 0.0023484 | 0.0023484 | 0.0023484 | 0.0 | 0.06 Other | | 0.1288 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 206311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206311 -17.843485 -17.843485 -15.412862 -2.4030454 0.35390849 -44.189449 -17.843485 0 206400 -17.845088 -17.845088 0.66787199 -0.83182976 6.7301129 -3.8946671 -17.845088 0 206500 -17.845108 -17.845108 0.62960331 1.2635323 -0.083707845 0.70898547 -17.845108 0 206600 -17.845113 -17.845113 -0.0502309 -0.148162 0.011087575 -0.013618271 -17.845113 0 206700 -17.845113 -17.845113 -0.0017566252 -0.0023361302 -0.0020931008 -0.00084064471 -17.845113 0 206800 -17.845113 -17.845113 -0.00029633308 -0.00032426452 4.9074047e-05 -0.00061380876 -17.845113 0 206900 -17.845113 -17.845113 7.3890667e-08 4.4007611e-07 -6.8397906e-08 -1.5000621e-07 -17.845113 0 206994 -17.845113 -17.845113 5.3869654e-09 1.1320629e-08 -1.5183078e-08 2.0023346e-08 -17.845113 0 Loop time of 1.53959 on 1 procs for 683 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 = -17.8434845482 -17.8451132229 -17.8451132229 Force two-norm initial, final = 0.191278 1.23526e-10 Force max component initial, final = 0.187831 8.51166e-11 Final line search alpha, max atom move = 1 8.51166e-11 Iterations, force evaluations = 683 1365 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4036 | 1.4036 | 1.4036 | 0.0 | 91.17 Neigh | 0.033019 | 0.033019 | 0.033019 | 0.0 | 2.14 Comm | 0.035243 | 0.035243 | 0.035243 | 0.0 | 2.29 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.09 Other | | 0.06609 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 206994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206994 -17.8571 -17.8571 -13.860695 -3.1256481 2.2492016 -40.705639 -17.8571 0 207000 -17.858023 -17.858023 -7.562059 -5.536181 -6.3752532 -10.774743 -17.858023 0 207100 -17.858483 -17.858483 -0.14266294 -0.37046667 -0.06144142 0.0039192657 -17.858483 0 207200 -17.858494 -17.858494 -0.14448949 -0.17952826 -0.28528277 0.031342558 -17.858494 0 207300 -17.858496 -17.858496 0.052199351 0.24746014 -0.078097784 -0.012764301 -17.858496 0 207400 -17.858497 -17.858497 -0.00059422124 -0.0010241097 0.0011372699 -0.0018958239 -17.858497 0 207474 -17.858497 -17.858497 0.00069632733 5.5122562e-05 0.0011021775 0.00093168194 -17.858497 0 Loop time of 1.312 on 1 procs for 480 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 = -17.8570999754 -17.8584965635 -17.8584965635 Force two-norm initial, final = 0.176698 6.83492e-06 Force max component initial, final = 0.172922 4.67978e-06 Final line search alpha, max atom move = 1 4.67978e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.167 | 1.167 | 1.167 | 0.0 | 88.95 Neigh | 0.061769 | 0.061769 | 0.061769 | 0.0 | 4.71 Comm | 0.031919 | 0.031919 | 0.031919 | 0.0 | 2.43 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0011802 | 0.0011802 | 0.0011802 | 0.0 | 0.09 Other | | 0.0499 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 207474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 207474 -17.868536 -17.868536 -11.818344 -5.9970885 3.7486531 -33.206598 -17.868536 0 207500 -17.869343 -17.869343 0.72115297 0.63893957 0.51293527 1.0115841 -17.869343 0 207600 -17.869441 -17.869441 -0.82410247 -1.610153 -0.44295089 -0.41920355 -17.869441 0 207700 -17.869466 -17.869466 0.056442099 0.13387472 0.0070090928 0.028442487 -17.869466 0 207800 -17.869466 -17.869466 0.023688976 0.088065284 -0.041683084 0.024684728 -17.869466 0 207900 -17.869466 -17.869466 -0.36160677 -0.40914903 -0.37056301 -0.30510826 -17.869466 0 208000 -17.869466 -17.869466 0.0036708076 0.0026283272 0.0015070545 0.006877041 -17.869466 0 208100 -17.869466 -17.869466 0.0027057106 0.0025110611 0.0019023719 0.0037036987 -17.869466 0 208200 -17.869466 -17.869466 0.059237019 0.058291215 0.054604813 0.06481503 -17.869466 0 208300 -17.869466 -17.869466 -0.00043693376 -0.0006527466 -0.001089813 0.00043175831 -17.869466 0 208393 -17.869466 -17.869466 4.3360838e-05 -0.00010267462 1.5877377e-05 0.00021687975 -17.869466 0 Loop time of 2.39989 on 1 procs for 919 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 = -17.8685358031 -17.8694661 -17.8694661 Force two-norm initial, final = 0.14664 1.39546e-06 Force max component initial, final = 0.140994 9.20965e-07 Final line search alpha, max atom move = 1 9.20965e-07 Iterations, force evaluations = 919 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1754 | 2.1754 | 2.1754 | 0.0 | 90.64 Neigh | 0.03942 | 0.03942 | 0.03942 | 0.0 | 1.64 Comm | 0.061568 | 0.061568 | 0.061568 | 0.0 | 2.57 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.02 Modify | 0.0021107 | 0.0021107 | 0.0021107 | 0.0 | 0.09 Other | | 0.121 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 208393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208393 -17.876038 -17.876038 -7.7102457 -7.8637969 5.8517522 -21.118692 -17.876038 0 208400 -17.876281 -17.876281 -1.9679755 -4.6352514 -4.4254087 3.1567335 -17.876281 0 208500 -17.876404 -17.876404 0.1927716 0.25290615 0.27515652 0.050252131 -17.876404 0 208600 -17.876405 -17.876405 -0.21307635 -0.28702778 -0.25269285 -0.099508404 -17.876405 0 208700 -17.876406 -17.876406 0.081576174 0.074384955 0.084887039 0.085456529 -17.876406 0 208800 -17.876406 -17.876406 -0.06079666 -0.044882925 -0.07432437 -0.063182687 -17.876406 0 208900 -17.876406 -17.876406 0.0064392881 0.0024243286 0.016287922 0.00060561349 -17.876406 0 209000 -17.876406 -17.876406 0.012295586 0.030150279 0.01115531 -0.0044188299 -17.876406 0 209100 -17.876406 -17.876406 0.00024034558 -0.0067166327 0.0065149985 0.00092267099 -17.876406 0 209200 -17.876406 -17.876406 0.0048225249 0.0018254721 0.0048750203 0.0077670822 -17.876406 0 209300 -17.876406 -17.876406 7.1906986e-06 5.0856248e-06 -1.3874478e-06 1.7873919e-05 -17.876406 0 209400 -17.876406 -17.876406 1.5384254e-06 1.8317207e-06 6.5818229e-07 2.1253733e-06 -17.876406 0 209481 -17.876406 -17.876406 5.0914985e-08 6.9090491e-08 4.5439224e-08 3.8215241e-08 -17.876406 0 Loop time of 2.60923 on 1 procs for 1088 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 = -17.8760383326 -17.8764060048 -17.8764060048 Force two-norm initial, final = 0.100318 4.63509e-10 Force max component initial, final = 0.0896303 2.9318e-10 Final line search alpha, max atom move = 1 2.9318e-10 Iterations, force evaluations = 1088 2173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4124 | 2.4124 | 2.4124 | 0.0 | 92.46 Neigh | 0.01546 | 0.01546 | 0.01546 | 0.0 | 0.59 Comm | 0.039961 | 0.039961 | 0.039961 | 0.0 | 1.53 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.02 Modify | 0.0022192 | 0.0022192 | 0.0022192 | 0.0 | 0.09 Other | | 0.1387 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 38 Dangerous builds = 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 : 209481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209481 -17.878348 -17.878348 -2.3375543 -9.0340556 7.948187 -5.9267943 -17.878348 0 209500 -17.878378 -17.878378 -0.15343578 0.030863701 -0.021060915 -0.47011012 -17.878378 0 209600 -17.878381 -17.878381 0.1176661 -0.11608236 -0.11077451 0.57985517 -17.878381 0 209700 -17.878382 -17.878382 0.020143058 0.15862993 0.013537394 -0.11173815 -17.878382 0 209800 -17.878382 -17.878382 0.003096294 -0.027973085 0.033001838 0.0042601293 -17.878382 0 209900 -17.878382 -17.878382 0.0016499689 -0.0053244384 0.0051304928 0.0051438523 -17.878382 0 210000 -17.878382 -17.878382 0.00015436293 -0.0002946512 0.00079786558 -4.0125595e-05 -17.878382 0 210082 -17.878382 -17.878382 -0.00030735045 -0.00028181363 -4.1002548e-05 -0.00059923517 -17.878382 0 Loop time of 1.77169 on 1 procs for 601 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 = -17.8783481401 -17.8783821053 -17.8783821053 Force two-norm initial, final = 0.0571228 2.89971e-06 Force max component initial, final = 0.0383323 2.54264e-06 Final line search alpha, max atom move = 1 2.54264e-06 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6633 | 1.6633 | 1.6633 | 0.0 | 93.88 Neigh | 0.0036538 | 0.0036538 | 0.0036538 | 0.0 | 0.21 Comm | 0.021447 | 0.021447 | 0.021447 | 0.0 | 1.21 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.0013611 | 0.0013611 | 0.0013611 | 0.0 | 0.08 Other | | 0.08167 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210082 -17.875775 -17.875775 2.9226893 -9.295308 9.4530088 8.6103671 -17.875775 0 210100 -17.875831 -17.875831 2.0491412 2.2302209 4.0072599 -0.090057055 -17.875831 0 210200 -17.875839 -17.875839 -0.041766177 -0.016724441 0.16072306 -0.26929715 -17.875839 0 210300 -17.875839 -17.875839 0.052977949 -0.0098516292 0.09303118 0.075754295 -17.875839 0 210400 -17.875839 -17.875839 -0.030466048 -0.015542882 -0.030217215 -0.045638048 -17.875839 0 210500 -17.875839 -17.875839 0.0041990139 -0.027112426 0.0076321678 0.0320773 -17.875839 0 210600 -17.875839 -17.875839 0.0018250327 0.00026613832 0.00062922079 0.004579739 -17.875839 0 210700 -17.875839 -17.875839 1.2339895e-05 3.4091763e-05 -5.863208e-05 6.1560002e-05 -17.875839 0 210730 -17.875839 -17.875839 2.9632546e-05 1.1543285e-05 0.00015358646 -7.6232109e-05 -17.875839 0 Loop time of 1.57826 on 1 procs for 648 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 = -17.8757749655 -17.8758393906 -17.8758393906 Force two-norm initial, final = 0.0674502 7.30592e-07 Force max component initial, final = 0.0401071 6.51566e-07 Final line search alpha, max atom move = 1 6.51566e-07 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4769 | 1.4769 | 1.4769 | 0.0 | 93.58 Neigh | 0.0053809 | 0.0053809 | 0.0053809 | 0.0 | 0.34 Comm | 0.02231 | 0.02231 | 0.02231 | 0.0 | 1.41 Output | 0.00028038 | 0.00028038 | 0.00028038 | 0.0 | 0.02 Modify | 0.0013571 | 0.0013571 | 0.0013571 | 0.0 | 0.09 Other | | 0.07204 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 210730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210730 -17.869372 -17.869372 7.5431428 1.5264427 0.42378488 20.679201 -17.869372 0 210800 -17.869676 -17.869676 0.080050062 0.82477609 0.18977221 -0.77439811 -17.869676 0 210900 -17.869682 -17.869682 -0.0073976346 0.054398875 -0.063043268 -0.01354851 -17.869682 0 211000 -17.869682 -17.869682 -0.020885783 -0.017168956 -0.02791169 -0.017576702 -17.869682 0 211100 -17.869682 -17.869682 -0.0016862026 0.0092770411 -0.021168647 0.0068329979 -17.869682 0 211200 -17.869682 -17.869682 -8.1418895e-05 -0.00055138561 0.00022225314 8.4875781e-05 -17.869682 0 211300 -17.869682 -17.869682 -0.0002089181 -0.00030558295 0.00025379578 -0.00057496712 -17.869682 0 211333 -17.869682 -17.869682 -8.915306e-06 -1.6262298e-06 -1.3609664e-05 -1.1510024e-05 -17.869682 0 Loop time of 1.91372 on 1 procs for 603 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 = -17.8693722324 -17.8696816196 -17.8696816196 Force two-norm initial, final = 0.0896418 9.06385e-08 Force max component initial, final = 0.0877449 5.77627e-08 Final line search alpha, max atom move = 1 5.77627e-08 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7746 | 1.7746 | 1.7746 | 0.0 | 92.73 Neigh | 0.013617 | 0.013617 | 0.013617 | 0.0 | 0.71 Comm | 0.047209 | 0.047209 | 0.047209 | 0.0 | 2.47 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.09 Other | | 0.07641 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 211333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211333 -17.862754 -17.862754 8.3721824 -6.8653561 8.976547 23.005356 -17.862754 0 211400 -17.863156 -17.863156 2.0022525 3.4220947 1.3435332 1.2411295 -17.863156 0 211500 -17.863164 -17.863164 0.0051607758 -0.0055654665 0.016529451 0.0045183432 -17.863164 0 211600 -17.863164 -17.863164 -0.025127054 -0.0023607695 -0.0028196383 -0.070200754 -17.863164 0 211700 -17.863164 -17.863164 -0.0021336079 -0.0053506044 -0.00061781514 -0.00043240408 -17.863164 0 211800 -17.863164 -17.863164 -0.00016282288 0.0020778913 -0.0029776486 0.00041128861 -17.863164 0 211816 -17.863164 -17.863164 -9.5817198e-05 -2.1244583e-05 -0.00018747847 -7.8728544e-05 -17.863164 0 Loop time of 1.67275 on 1 procs for 483 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 = -17.8627541831 -17.8631639666 -17.8631639666 Force two-norm initial, final = 0.110406 1.16068e-06 Force max component initial, final = 0.0976364 7.95797e-07 Final line search alpha, max atom move = 1 7.95797e-07 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5692 | 1.5692 | 1.5692 | 0.0 | 93.81 Neigh | 0.012698 | 0.012698 | 0.012698 | 0.0 | 0.76 Comm | 0.0201 | 0.0201 | 0.0201 | 0.0 | 1.20 Output | 0.00022674 | 0.00022674 | 0.00022674 | 0.0 | 0.01 Modify | 0.0013003 | 0.0013003 | 0.0013003 | 0.0 | 0.08 Other | | 0.0692 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 211816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211816 -17.855111 -17.855111 9.4089191 -6.9723014 8.4099315 26.789127 -17.855111 0 211900 -17.855598 -17.855598 -0.41909325 0.041506518 -0.5877575 -0.71102876 -17.855598 0 212000 -17.855612 -17.855612 -0.016830221 0.048553378 -0.13445913 0.035415088 -17.855612 0 212100 -17.855612 -17.855612 -0.0050527807 0.022396136 -0.0015203562 -0.036034122 -17.855612 0 212200 -17.855612 -17.855612 0.0039138389 0.0099858862 -0.018938032 0.020693662 -17.855612 0 212300 -17.855612 -17.855612 0.00069141654 -0.0050125934 0.0073606788 -0.00027383577 -17.855612 0 212400 -17.855612 -17.855612 0.006222616 0.011412895 0.0041310689 0.0031238844 -17.855612 0 212500 -17.855612 -17.855612 0.0010495595 0.00070916712 0.00081489781 0.0016246135 -17.855612 0 212600 -17.855612 -17.855612 -0.00077113517 -0.00069514947 -0.0013064679 -0.00031178814 -17.855612 0 212700 -17.855612 -17.855612 0.00010230018 2.7455914e-05 -4.4366926e-05 0.00032381154 -17.855612 0 212767 -17.855612 -17.855612 -3.9379936e-06 2.9132323e-05 1.9309029e-05 -6.0255333e-05 -17.855612 0 Loop time of 3.13976 on 1 procs for 951 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 = -17.8551109353 -17.8556120114 -17.8556120114 Force two-norm initial, final = 0.124738 3.78441e-07 Force max component initial, final = 0.113727 2.55784e-07 Final line search alpha, max atom move = 1 2.55784e-07 Iterations, force evaluations = 951 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9587 | 2.9587 | 2.9587 | 0.0 | 94.23 Neigh | 0.018199 | 0.018199 | 0.018199 | 0.0 | 0.58 Comm | 0.052872 | 0.052872 | 0.052872 | 0.0 | 1.68 Output | 0.00041032 | 0.00041032 | 0.00041032 | 0.0 | 0.01 Modify | 0.00228 | 0.00228 | 0.00228 | 0.0 | 0.07 Other | | 0.1073 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 212767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212767 -17.847632 -17.847632 9.4031005 -5.9160244 7.3882694 26.737057 -17.847632 0 212800 -17.848078 -17.848078 3.1291107 4.1277592 6.8026818 -1.5431088 -17.848078 0 212900 -17.848121 -17.848121 0.18545288 0.26624396 0.45302423 -0.16290956 -17.848121 0 213000 -17.848122 -17.848122 0.0051724415 0.011541044 -0.0084276152 0.012403895 -17.848122 0 213100 -17.848122 -17.848122 0.013793434 0.001835917 0.031276562 0.0082678242 -17.848122 0 213200 -17.848122 -17.848122 -0.0024344628 -0.0026305973 -0.00099213778 -0.0036806533 -17.848122 0 213300 -17.848122 -17.848122 -0.00033007632 -2.4410673e-05 -0.00056261526 -0.00040320303 -17.848122 0 213307 -17.848122 -17.848122 -5.5812783e-05 -8.0267785e-05 4.0616934e-05 -0.0001277875 -17.848122 0 Loop time of 2.52342 on 1 procs for 540 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 = -17.8476316092 -17.8481220279 -17.8481220279 Force two-norm initial, final = 0.122357 8.64511e-07 Force max component initial, final = 0.113538 5.42617e-07 Final line search alpha, max atom move = 1 5.42617e-07 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2666 | 2.2666 | 2.2666 | 0.0 | 89.82 Neigh | 0.044479 | 0.044479 | 0.044479 | 0.0 | 1.76 Comm | 0.045542 | 0.045542 | 0.045542 | 0.0 | 1.80 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0011792 | 0.0011792 | 0.0011792 | 0.0 | 0.05 Other | | 0.1654 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 36 Dangerous builds = 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 : 213307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213307 -17.841015 -17.841015 8.4312972 -4.7976633 6.1167647 23.97479 -17.841015 0 213400 -17.8414 -17.8414 -0.077189887 -0.22645244 -0.36753052 0.3624133 -17.8414 0 213500 -17.841406 -17.841406 -0.10670218 -0.031781348 0.028662543 -0.31698772 -17.841406 0 213600 -17.841406 -17.841406 0.077234793 0.064328544 0.080422057 0.086953778 -17.841406 0 213700 -17.841406 -17.841406 -0.0010599802 0.0017271686 0.026882915 -0.031790024 -17.841406 0 213800 -17.841407 -17.841407 0.0046253787 -0.0062933163 0.0096987522 0.0104707 -17.841407 0 213900 -17.841407 -17.841407 0.0013793688 0.0022739741 0.00041779306 0.0014463393 -17.841407 0 213987 -17.841407 -17.841407 -0.00013379387 -0.00027215882 4.2378794e-05 -0.0001716016 -17.841407 0 Loop time of 1.51957 on 1 procs for 680 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 = -17.8410147191 -17.8414065129 -17.8414065129 Force two-norm initial, final = 0.108758 1.71604e-06 Force max component initial, final = 0.101837 1.15645e-06 Final line search alpha, max atom move = 1 1.15645e-06 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4076 | 1.4076 | 1.4076 | 0.0 | 92.63 Neigh | 0.015576 | 0.015576 | 0.015576 | 0.0 | 1.03 Comm | 0.03295 | 0.03295 | 0.03295 | 0.0 | 2.17 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.02 Modify | 0.0012898 | 0.0012898 | 0.0012898 | 0.0 | 0.08 Other | | 0.06187 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 36 Dangerous builds = 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 : 213987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213987 -17.835641 -17.835641 6.516325 -4.3423126 4.3958329 19.495455 -17.835641 0 214000 -17.835849 -17.835849 0.21549231 -0.27815116 0.60317507 0.32145302 -17.835849 0 214100 -17.835896 -17.835896 0.14240708 -0.01509055 0.23452643 0.20778536 -17.835896 0 214200 -17.835897 -17.835897 0.071379044 0.035259377 0.17481757 0.0040601802 -17.835897 0 214300 -17.835898 -17.835898 0.058776517 0.13082338 -0.023362485 0.068868656 -17.835898 0 214400 -17.8359 -17.8359 -0.10075386 -0.033543412 -0.2531392 -0.015578956 -17.8359 0 214500 -17.8359 -17.8359 -0.044597406 -0.074159063 0.016835229 -0.076468383 -17.8359 0 214600 -17.8359 -17.8359 -0.021727217 -0.0091265914 -0.050465118 -0.0055899403 -17.8359 0 214700 -17.8359 -17.8359 0.00099413275 0.0014498111 0.0019802225 -0.00044763531 -17.8359 0 214800 -17.835901 -17.835901 -0.00051391964 -0.0014792739 0.0011233388 -0.0011858239 -17.835901 0 214900 -17.835901 -17.835901 0.0002339812 -6.5633901e-05 -0.00051434428 0.0012819218 -17.835901 0 Loop time of 2.57261 on 1 procs for 913 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 = -17.8356410685 -17.8359005009 -17.8359005009 Force two-norm initial, final = 0.088256 5.97259e-06 Force max component initial, final = 0.0828325 5.44645e-06 Final line search alpha, max atom move = 1 5.44645e-06 Iterations, force evaluations = 913 1825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.393 | 2.393 | 2.393 | 0.0 | 93.02 Neigh | 0.0056393 | 0.0056393 | 0.0056393 | 0.0 | 0.22 Comm | 0.047546 | 0.047546 | 0.047546 | 0.0 | 1.85 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.02 Modify | 0.0021503 | 0.0021503 | 0.0021503 | 0.0 | 0.08 Other | | 0.1238 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 214900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214900 -17.831642 -17.831642 5.4677722 -2.1164627 3.8816401 14.638139 -17.831642 0 215000 -17.831788 -17.831788 0.038997851 -0.28506304 0.21920086 0.18285573 -17.831788 0 215100 -17.831789 -17.831789 0.000904966 -0.011736647 -0.0022138815 0.016665426 -17.831789 0 215200 -17.831789 -17.831789 0.019622828 0.0088914465 -0.0014834846 0.051460522 -17.831789 0 215300 -17.831789 -17.831789 -0.0090984353 -0.012783883 -0.0041607356 -0.010350687 -17.831789 0 215400 -17.831789 -17.831789 0.0023128492 0.0032002373 -7.3961322e-05 0.0038122717 -17.831789 0 215500 -17.831789 -17.831789 -0.0021303098 -0.00066245086 0.00012375148 -0.00585223 -17.831789 0 215600 -17.831789 -17.831789 0.00010937033 -0.0018885508 0.00021274421 0.0020039176 -17.831789 0 215687 -17.831789 -17.831789 9.0900898e-05 -7.9309071e-05 0.00011015028 0.00024186149 -17.831789 0 Loop time of 2.50716 on 1 procs for 787 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 = -17.8316418439 -17.8317887707 -17.8317887707 Force two-norm initial, final = 0.0659947 1.22844e-06 Force max component initial, final = 0.0622079 1.02784e-06 Final line search alpha, max atom move = 1 1.02784e-06 Iterations, force evaluations = 787 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3279 | 2.3279 | 2.3279 | 0.0 | 92.85 Neigh | 0.0062642 | 0.0062642 | 0.0062642 | 0.0 | 0.25 Comm | 0.049531 | 0.049531 | 0.049531 | 0.0 | 1.98 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.01 Modify | 0.0018327 | 0.0018327 | 0.0018327 | 0.0 | 0.07 Other | | 0.1213 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215687 -17.829154 -17.829154 2.7741701 -1.7325536 1.2170901 8.837974 -17.829154 0 215700 -17.829197 -17.829197 -0.10027034 -0.49312081 -0.80909653 1.0014063 -17.829197 0 215800 -17.829207 -17.829207 0.15875183 0.15654956 0.086788045 0.23291789 -17.829207 0 215900 -17.829208 -17.829208 -0.035669708 -0.050515746 0.018576237 -0.075069615 -17.829208 0 216000 -17.829208 -17.829208 0.026954947 0.031248682 0.0086511236 0.040965035 -17.829208 0 216100 -17.829208 -17.829208 -0.0062539493 -0.021695543 0.018644249 -0.015710553 -17.829208 0 216200 -17.829208 -17.829208 -0.01017264 -0.012788817 -0.0088026854 -0.0089264178 -17.829208 0 216300 -17.829208 -17.829208 -0.0010032821 -0.0031370958 0.0019317924 -0.001804543 -17.829208 0 216398 -17.829208 -17.829208 1.448455e-07 -1.8991787e-06 5.0806199e-06 -2.7469048e-06 -17.829208 0 Loop time of 1.90778 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.829154005 -17.8292079368 -17.8292079368 Force two-norm initial, final = 0.0392381 1.97619e-07 Force max component initial, final = 0.0375656 4.83541e-08 Final line search alpha, max atom move = 0.5 2.4177e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7837 | 1.7837 | 1.7837 | 0.0 | 93.50 Neigh | 0.0047112 | 0.0047112 | 0.0047112 | 0.0 | 0.25 Comm | 0.039332 | 0.039332 | 0.039332 | 0.0 | 2.06 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.01 Modify | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.08 Other | | 0.07825 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 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 : 216398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216398 -17.828207 -17.828207 1.1786861 -0.32819635 0.52877249 3.3354821 -17.828207 0 216400 -17.828208 -17.828208 -0.051742347 0.15002567 0.10152103 -0.40677374 -17.828208 0 216500 -17.828215 -17.828215 0.039786151 0.051747268 -0.0056139052 0.073225091 -17.828215 0 216600 -17.828215 -17.828215 -0.012440448 -0.034265498 0.0099639476 -0.013019793 -17.828215 0 216700 -17.828215 -17.828215 0.030910772 0.065803183 0.034807934 -0.0078788014 -17.828215 0 216800 -17.828215 -17.828215 0.0051086377 0.0087257118 0.0074243428 -0.00082414143 -17.828215 0 216900 -17.828215 -17.828215 0.00060415329 0.00097940039 0.00085683712 -2.3777641e-05 -17.828215 0 216909 -17.828215 -17.828215 -0.00027757583 -0.00015664721 -0.00019937963 -0.00047670066 -17.828215 0 Loop time of 1.40577 on 1 procs for 511 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 = -17.8282072529 -17.8282150046 -17.8282150046 Force two-norm initial, final = 0.0146531 2.48158e-06 Force max component initial, final = 0.0141788 2.0264e-06 Final line search alpha, max atom move = 1 2.0264e-06 Iterations, force evaluations = 511 1021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.218 | 1.218 | 1.218 | 0.0 | 86.64 Neigh | 0.0024796 | 0.0024796 | 0.0024796 | 0.0 | 0.18 Comm | 0.047143 | 0.047143 | 0.047143 | 0.0 | 3.35 Output | 0.016088 | 0.016088 | 0.016088 | 0.0 | 1.14 Modify | 0.00087309 | 0.00087309 | 0.00087309 | 0.0 | 0.06 Other | | 0.1212 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216909 -17.828804 -17.828804 -0.76089191 0.42298033 -0.46996077 -2.2356953 -17.828804 0 217000 -17.828807 -17.828807 -0.013460539 -0.0077924543 -0.020167871 -0.012421291 -17.828807 0 217100 -17.828807 -17.828807 0.00093006474 0.0010959707 0.003741955 -0.0020477316 -17.828807 0 217155 -17.828807 -17.828807 3.0843818e-05 -7.1277957e-05 9.9290251e-05 6.4519161e-05 -17.828807 0 Loop time of 0.569005 on 1 procs for 246 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 = -17.8288035994 -17.828807211 -17.828807211 Force two-norm initial, final = 0.0100319 6.59601e-07 Force max component initial, final = 0.00950408 4.22079e-07 Final line search alpha, max atom move = 1 4.22079e-07 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54185 | 0.54185 | 0.54185 | 0.0 | 95.23 Neigh | 0.00099182 | 0.00099182 | 0.00099182 | 0.0 | 0.17 Comm | 0.0063653 | 0.0063653 | 0.0063653 | 0.0 | 1.12 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.01 Modify | 0.00033641 | 0.00033641 | 0.00033641 | 0.0 | 0.06 Other | | 0.01942 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217155 -17.830871 -17.830871 -2.231842 1.5399446 -0.81665073 -7.4188198 -17.830871 0 217200 -17.83091 -17.83091 0.070780744 0.056954608 0.07260134 0.082786285 -17.83091 0 217300 -17.830911 -17.830911 0.043012715 0.0063226187 -0.10085371 0.22356924 -17.830911 0 217400 -17.830911 -17.830911 0.0062308016 0.026188009 -0.033172433 0.025676829 -17.830911 0 217500 -17.830911 -17.830911 -0.030973885 0.025478009 -0.056330971 -0.062068693 -17.830911 0 217600 -17.830911 -17.830911 5.9082558e-05 0.00025729536 -0.0013855069 0.0013054592 -17.830911 0 217700 -17.830911 -17.830911 -0.00076090977 -0.00082267719 -0.0010588193 -0.00040123285 -17.830911 0 217800 -17.830911 -17.830911 -2.3991836e-06 -2.1891227e-06 2.0934499e-06 -7.1018779e-06 -17.830911 0 217886 -17.830911 -17.830911 5.9197044e-07 7.7502556e-07 5.9074832e-07 4.1013744e-07 -17.830911 0 Loop time of 1.60255 on 1 procs for 731 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 = -17.8308706623 -17.8309111707 -17.8309111707 Force two-norm initial, final = 0.0329166 5.74306e-09 Force max component initial, final = 0.031537 3.29427e-09 Final line search alpha, max atom move = 1 3.29427e-09 Iterations, force evaluations = 731 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4917 | 1.4917 | 1.4917 | 0.0 | 93.08 Neigh | 0.0049512 | 0.0049512 | 0.0049512 | 0.0 | 0.31 Comm | 0.024255 | 0.024255 | 0.024255 | 0.0 | 1.51 Output | 0.00022578 | 0.00022578 | 0.00022578 | 0.0 | 0.01 Modify | 0.0015104 | 0.0015104 | 0.0015104 | 0.0 | 0.09 Other | | 0.07992 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217886 -17.834424 -17.834424 -4.7460456 1.8111531 -3.3270722 -12.722218 -17.834424 0 217900 -17.834524 -17.834524 0.51165731 1.6555185 -0.20599656 0.085450013 -17.834524 0 218000 -17.834538 -17.834538 -0.64957043 -1.3539859 -0.6040368 0.0093114113 -17.834538 0 218100 -17.834545 -17.834545 0.012218909 0.19642783 -0.033705124 -0.12606598 -17.834545 0 218200 -17.834545 -17.834545 -0.0088613929 0.0019614398 -0.011701991 -0.016843628 -17.834545 0 218300 -17.834545 -17.834545 -0.00021486379 0.00019318316 0.00064730001 -0.0014850745 -17.834545 0 218362 -17.834545 -17.834545 7.9089732e-05 0.00013462425 0.00030748178 -0.00020483684 -17.834545 0 Loop time of 1.59808 on 1 procs for 476 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8344239059 -17.8345453565 -17.8345453565 Force two-norm initial, final = 0.057307 2.15303e-06 Force max component initial, final = 0.0540771 1.3068e-06 Final line search alpha, max atom move = 1 1.3068e-06 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4604 | 1.4604 | 1.4604 | 0.0 | 91.39 Neigh | 0.032577 | 0.032577 | 0.032577 | 0.0 | 2.04 Comm | 0.01712 | 0.01712 | 0.01712 | 0.0 | 1.07 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.0010316 | 0.0010316 | 0.0010316 | 0.0 | 0.06 Other | | 0.08678 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218362 -17.839368 -17.839368 -5.5866799 3.8729716 -3.6487972 -16.984214 -17.839368 0 218400 -17.839569 -17.839569 1.1302069 1.0004282 1.5033503 0.88684221 -17.839569 0 218500 -17.839581 -17.839581 -0.22016652 -0.027758049 0.058578463 -0.69131998 -17.839581 0 218600 -17.839589 -17.839589 -0.025147871 -0.050695364 -0.015648904 -0.0090993439 -17.839589 0 218700 -17.839589 -17.839589 0.02165468 0.020572738 0.031812084 0.012579219 -17.839589 0 218800 -17.839589 -17.839589 -0.032909419 -0.045529293 0.0085011463 -0.06170011 -17.839589 0 218900 -17.839589 -17.839589 -0.0040154877 -0.0030923989 0.00064531105 -0.0095993753 -17.839589 0 219000 -17.839589 -17.839589 -0.0018273696 -0.0042434372 0.00075512675 -0.0019937984 -17.839589 0 219100 -17.839589 -17.839589 0.0031989147 0.0029135677 0.0026674477 0.0040157288 -17.839589 0 219200 -17.839589 -17.839589 7.0221653e-05 0.00020301785 0.0001644789 -0.0001568318 -17.839589 0 219204 -17.839589 -17.839589 0.00093089589 0.001173911 0.0012222079 0.00039656877 -17.839589 0 Loop time of 1.96581 on 1 procs for 842 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 = -17.8393680935 -17.8395892494 -17.8395892494 Force two-norm initial, final = 0.0768259 7.4149e-06 Force max component initial, final = 0.0721811 5.19335e-06 Final line search alpha, max atom move = 1 5.19335e-06 Iterations, force evaluations = 842 1681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8273 | 1.8273 | 1.8273 | 0.0 | 92.95 Neigh | 0.011727 | 0.011727 | 0.011727 | 0.0 | 0.60 Comm | 0.043376 | 0.043376 | 0.043376 | 0.0 | 2.21 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.02 Modify | 0.0017467 | 0.0017467 | 0.0017467 | 0.0 | 0.09 Other | | 0.08135 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 219204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219204 -17.845615 -17.845615 -6.5702149 5.0414208 -4.8660534 -19.886012 -17.845615 0 219300 -17.845938 -17.845938 0.18569536 0.54054176 0.12527429 -0.10872997 -17.845938 0 219400 -17.84594 -17.84594 -0.014070741 0.013300429 0.042959443 -0.098472095 -17.84594 0 219500 -17.84594 -17.84594 -0.0048588329 0.00048476714 0.0015145967 -0.016575863 -17.84594 0 219600 -17.84594 -17.84594 -0.00046404086 0.00027912585 0.00034121392 -0.0020124624 -17.84594 0 219700 -17.84594 -17.84594 4.5885828e-06 -3.3105141e-05 5.5476909e-05 -8.60602e-06 -17.84594 0 219754 -17.84594 -17.84594 -7.1171321e-05 -0.00010642944 3.7475167e-06 -0.00011083204 -17.84594 0 Loop time of 2.00802 on 1 procs for 550 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 = -17.8456146829 -17.8459398837 -17.8459398837 Force two-norm initial, final = 0.0910808 6.56338e-07 Force max component initial, final = 0.0844965 4.70951e-07 Final line search alpha, max atom move = 1 4.70951e-07 Iterations, force evaluations = 550 1097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8453 | 1.8453 | 1.8453 | 0.0 | 91.89 Neigh | 0.047714 | 0.047714 | 0.047714 | 0.0 | 2.38 Comm | 0.0175 | 0.0175 | 0.0175 | 0.0 | 0.87 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.04 Other | | 0.09646 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219754 -17.852742 -17.852742 -8.941186 3.8069013 -6.2012201 -24.429239 -17.852742 0 219800 -17.853169 -17.853169 0.34849942 1.1402666 0.3934356 -0.4882039 -17.853169 0 219900 -17.853198 -17.853198 0.035858256 0.11510438 -0.049578003 0.042048395 -17.853198 0 220000 -17.853198 -17.853198 0.073389246 0.052798031 0.19549005 -0.028120339 -17.853198 0 220100 -17.853198 -17.853198 -0.02038663 -0.02945506 -0.020397091 -0.011307738 -17.853198 0 220200 -17.853198 -17.853198 -0.0051181457 -0.0063167006 -0.006437455 -0.0026002816 -17.853198 0 220300 -17.853198 -17.853198 0.0096063091 0.0017916558 0.01318108 0.013846192 -17.853198 0 220400 -17.853198 -17.853198 -0.00031117009 -0.00062787563 -0.00036723004 6.1595389e-05 -17.853198 0 220465 -17.853198 -17.853198 -9.1395573e-07 3.6655135e-08 -2.9297952e-06 1.5127284e-07 -17.853198 0 Loop time of 2.01388 on 1 procs for 711 steps with 116 atoms 76.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8527417627 -17.8531984246 -17.8531984246 Force two-norm initial, final = 0.109925 4.03496e-07 Force max component initial, final = 0.103777 1.03992e-07 Final line search alpha, max atom move = 0.5 5.1996e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9113 | 1.9113 | 1.9113 | 0.0 | 94.91 Neigh | 0.015442 | 0.015442 | 0.015442 | 0.0 | 0.77 Comm | 0.022098 | 0.022098 | 0.022098 | 0.0 | 1.10 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.001148 | 0.001148 | 0.001148 | 0.0 | 0.06 Other | | 0.06369 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 220465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220465 -17.860286 -17.860286 -8.4048325 5.9244726 -7.1418491 -23.997121 -17.860286 0 220500 -17.860712 -17.860712 -0.27102451 -0.98036666 -3.8910118 4.0583049 -17.860712 0 220600 -17.860752 -17.860752 -0.074523795 0.86774849 -0.40768383 -0.68363604 -17.860752 0 220700 -17.860753 -17.860753 0.011395306 0.013328646 0.016180545 0.0046767266 -17.860753 0 220800 -17.860753 -17.860753 -0.0016774465 -0.0029402993 0.0059823679 -0.0080744081 -17.860753 0 220900 -17.860753 -17.860753 -0.00092550352 -0.00068323352 0.00092013471 -0.0030134117 -17.860753 0 221000 -17.860753 -17.860753 0.00064584268 7.8628524e-05 0.00032938578 0.0015295137 -17.860753 0 221100 -17.860753 -17.860753 -0.00086792746 -0.0004355737 -0.0010301551 -0.0011380536 -17.860753 0 221142 -17.860753 -17.860753 -0.00016297709 5.5311025e-05 -0.00018324178 -0.00036100051 -17.860753 0 Loop time of 1.84601 on 1 procs for 677 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 = -17.8602864302 -17.8607529013 -17.8607529013 Force two-norm initial, final = 0.110962 1.74959e-06 Force max component initial, final = 0.10191 1.53317e-06 Final line search alpha, max atom move = 1 1.53317e-06 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6998 | 1.6998 | 1.6998 | 0.0 | 92.08 Neigh | 0.033299 | 0.033299 | 0.033299 | 0.0 | 1.80 Comm | 0.035204 | 0.035204 | 0.035204 | 0.0 | 1.91 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.01 Modify | 0.0012846 | 0.0012846 | 0.0012846 | 0.0 | 0.07 Other | | 0.0762 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 41 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 : 221142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221142 -17.867106 -17.867106 -7.8300397 5.8235798 -7.8022813 -21.511418 -17.867106 0 221200 -17.867473 -17.867473 -0.12464033 -0.23357766 -0.027551694 -0.11279165 -17.867473 0 221300 -17.867486 -17.867486 0.048346722 0.12739531 -0.024409953 0.042054805 -17.867486 0 221400 -17.867486 -17.867486 0.00079193541 -0.024567699 -0.001287955 0.02823146 -17.867486 0 221500 -17.867486 -17.867486 0.0018694709 0.0047533817 -0.0025092416 0.0033642727 -17.867486 0 221600 -17.867486 -17.867486 -0.0054581584 -0.0010123792 -0.0045531848 -0.010808911 -17.867486 0 221700 -17.867486 -17.867486 -9.5040221e-05 -0.00013538164 -0.00012227403 -2.7464991e-05 -17.867486 0 221800 -17.867486 -17.867486 3.3500272e-05 3.0206789e-05 2.440699e-05 4.5887036e-05 -17.867486 0 221869 -17.867486 -17.867486 4.7468741e-06 2.9015843e-05 2.6473691e-05 -4.1248912e-05 -17.867486 0 Loop time of 2.14137 on 1 procs for 727 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 = -17.8671063993 -17.8674860638 -17.8674860638 Force two-norm initial, final = 0.101762 2.42154e-07 Force max component initial, final = 0.0913273 1.75133e-07 Final line search alpha, max atom move = 1 1.75133e-07 Iterations, force evaluations = 727 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9838 | 1.9838 | 1.9838 | 0.0 | 92.64 Neigh | 0.031189 | 0.031189 | 0.031189 | 0.0 | 1.46 Comm | 0.027697 | 0.027697 | 0.027697 | 0.0 | 1.29 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.01 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.07 Other | | 0.09683 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 37 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 : 221869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221869 -17.87186 -17.87186 -4.9908918 7.5568799 -8.0377121 -14.491843 -17.87186 0 221900 -17.872002 -17.872002 -1.3774291 1.2005661 -2.5931075 -2.739746 -17.872002 0 222000 -17.87203 -17.87203 0.040317799 -0.35777117 0.16640149 0.31232308 -17.87203 0 222100 -17.872035 -17.872035 0.067461927 0.27593609 -0.16301969 0.089469383 -17.872035 0 222200 -17.872035 -17.872035 0.0082849533 -0.038238522 0.016626286 0.046467096 -17.872035 0 222300 -17.872035 -17.872035 -0.034219071 -0.073202669 -0.035950976 0.0064964309 -17.872035 0 222400 -17.872035 -17.872035 -0.0011004538 -0.0020778269 -0.0027030911 0.0014795565 -17.872035 0 222461 -17.872035 -17.872035 0.0007828002 0.0015270338 0.00071181797 0.0001095488 -17.872035 0 Loop time of 1.5386 on 1 procs for 592 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 = -17.8718599123 -17.8720353346 -17.8720353346 Force two-norm initial, final = 0.0782109 7.17398e-06 Force max component initial, final = 0.0615097 6.479e-06 Final line search alpha, max atom move = 1 6.479e-06 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4169 | 1.4169 | 1.4169 | 0.0 | 92.09 Neigh | 0.018027 | 0.018027 | 0.018027 | 0.0 | 1.17 Comm | 0.021929 | 0.021929 | 0.021929 | 0.0 | 1.43 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.0010848 | 0.0010848 | 0.0010848 | 0.0 | 0.07 Other | | 0.08046 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 222461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222461 -17.87272 -17.87272 -0.66295385 8.0058048 -7.5299807 -2.4646857 -17.87272 0 222500 -17.87273 -17.87273 0.19420976 0.063004761 0.33571642 0.1839081 -17.87273 0 222600 -17.87273 -17.87273 0.081528777 0.068486365 0.045213315 0.13088665 -17.87273 0 222700 -17.87273 -17.87273 -0.006326224 -0.0067638153 0.0069929785 -0.019207835 -17.87273 0 222800 -17.87273 -17.87273 0.00062269514 0.0019195347 -0.0045931439 0.0045416947 -17.87273 0 222900 -17.87273 -17.87273 0.0020002014 0.0021764024 0.0021912552 0.0016329465 -17.87273 0 223000 -17.87273 -17.87273 -9.8153763e-05 0.00011584865 5.2829711e-05 -0.00046313965 -17.87273 0 223100 -17.87273 -17.87273 -3.068958e-05 -6.9665662e-05 -2.8524807e-06 -1.9550598e-05 -17.87273 0 223177 -17.87273 -17.87273 -4.2310365e-07 -8.5559506e-07 -1.4425914e-07 -2.6945673e-07 -17.87273 0 Loop time of 2.52531 on 1 procs for 716 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8727197317 -17.8727304463 -17.8727304463 Force two-norm initial, final = 0.0478429 3.40646e-08 Force max component initial, final = 0.0339747 7.3558e-09 Final line search alpha, max atom move = 0.5 3.6779e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.37 | 2.37 | 2.37 | 0.0 | 93.85 Neigh | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 0.07 Comm | 0.031934 | 0.031934 | 0.031934 | 0.0 | 1.26 Output | 0.00022149 | 0.00022149 | 0.00022149 | 0.0 | 0.01 Modify | 0.0014718 | 0.0014718 | 0.0014718 | 0.0 | 0.06 Other | | 0.1198 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223177 -17.868439 -17.868439 5.076509 7.7950905 -6.2345238 13.66896 -17.868439 0 223200 -17.868564 -17.868564 -0.44339448 -0.68954968 -0.36677706 -0.27385669 -17.868564 0 223300 -17.868581 -17.868581 0.015085769 0.24873648 -0.057309532 -0.14616964 -17.868581 0 223400 -17.868581 -17.868581 0.058504647 0.031917991 0.085351199 0.05824475 -17.868581 0 223500 -17.868581 -17.868581 -0.020707923 -0.056383778 -0.012704316 0.0069643255 -17.868581 0 223600 -17.868581 -17.868581 0.005874619 -0.0023688997 0.025327041 -0.0053342844 -17.868581 0 223700 -17.868581 -17.868581 -0.012933504 -0.0094917226 -0.009577289 -0.0197315 -17.868581 0 223800 -17.868581 -17.868581 -0.0021157658 -0.0073684197 -0.0020210003 0.0030421224 -17.868581 0 223895 -17.868581 -17.868581 -0.00033304812 -0.00055145021 0.00087492244 -0.0013226166 -17.868581 0 Loop time of 2.02077 on 1 procs for 718 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 = -17.8684391096 -17.8685810195 -17.8685810195 Force two-norm initial, final = 0.0727033 7.38046e-06 Force max component initial, final = 0.0580066 5.61256e-06 Final line search alpha, max atom move = 1 5.61256e-06 Iterations, force evaluations = 718 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9071 | 1.9071 | 1.9071 | 0.0 | 94.38 Neigh | 0.0093248 | 0.0093248 | 0.0093248 | 0.0 | 0.46 Comm | 0.029418 | 0.029418 | 0.029418 | 0.0 | 1.46 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0015917 | 0.0015917 | 0.0015917 | 0.0 | 0.08 Other | | 0.07302 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 223895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223895 -17.859336 -17.859336 10.872597 6.923173 -4.7189449 30.413562 -17.859336 0 223900 -17.859653 -17.859653 -40.521804 -48.703363 -57.873747 -14.988302 -17.859653 0 224000 -17.859981 -17.859981 0.065773553 0.045755845 0.20832997 -0.056765152 -17.859981 0 224100 -17.859985 -17.859985 -0.096794145 -0.20089703 -0.032948389 -0.056537013 -17.859985 0 224200 -17.859986 -17.859986 0.046655456 0.16520538 0.087605616 -0.11284462 -17.859986 0 224300 -17.859987 -17.859987 0.011025047 -0.031726474 0.091458364 -0.026656751 -17.859987 0 224400 -17.859987 -17.859987 -0.02523473 -0.023364164 -0.031013278 -0.021326748 -17.859987 0 224500 -17.859987 -17.859987 -0.0012671377 0.018965313 -0.0064250124 -0.016341713 -17.859987 0 224600 -17.859987 -17.859987 -0.027600444 -0.031731157 -0.026761287 -0.024308889 -17.859987 0 224700 -17.859987 -17.859987 0.00033577709 0.0012747168 0.0018378157 -0.0021052013 -17.859987 0 224800 -17.859987 -17.859987 0.0018600969 0.00095969696 0.0025462688 0.002074325 -17.859987 0 224900 -17.859987 -17.859987 -0.00012971577 0.00048590305 -0.0013472967 0.00047224637 -17.859987 0 225000 -17.859987 -17.859987 -9.2588361e-06 -1.3488764e-05 -7.8221232e-06 -6.4656209e-06 -17.859987 0 225049 -17.859987 -17.859987 1.3399496e-05 -3.6540066e-06 3.6030035e-05 7.8224599e-06 -17.859987 0 Loop time of 3.19827 on 1 procs for 1154 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8593360439 -17.8599867715 -17.8599867715 Force two-norm initial, final = 0.136207 1.66835e-07 Force max component initial, final = 0.129084 1.52984e-07 Final line search alpha, max atom move = 1 1.52984e-07 Iterations, force evaluations = 1154 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9784 | 2.9784 | 2.9784 | 0.0 | 93.13 Neigh | 0.021982 | 0.021982 | 0.021982 | 0.0 | 0.69 Comm | 0.041982 | 0.041982 | 0.041982 | 0.0 | 1.31 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.01 Modify | 0.0025308 | 0.0025308 | 0.0025308 | 0.0 | 0.08 Other | | 0.1529 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 50 Dangerous builds = 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 : 225049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225049 -17.847 -17.847 14.92868 3.9151082 -2.7802779 43.651209 -17.847 0 225100 -17.848183 -17.848183 -0.46837793 -0.22211586 -0.27331661 -0.90970131 -17.848183 0 225200 -17.848262 -17.848262 -0.01763611 0.070400193 -0.023918622 -0.099389902 -17.848262 0 225300 -17.848263 -17.848263 0.069803972 0.072981736 0.10377098 0.032659199 -17.848263 0 225400 -17.848263 -17.848263 0.093618262 0.10615461 0.08352529 0.091174886 -17.848263 0 225500 -17.848265 -17.848265 0.0067372337 -0.017936016 0.0017778774 0.036369839 -17.848265 0 225600 -17.848265 -17.848265 0.0058443873 -0.0024149901 -0.0045567431 0.024504895 -17.848265 0 225700 -17.848265 -17.848265 0.0028982993 0.0026355186 -0.00098958517 0.0070489645 -17.848265 0 225800 -17.848265 -17.848265 0.0015084351 0.0030639885 -0.0029919139 0.0044532307 -17.848265 0 225900 -17.848265 -17.848265 -0.00013629307 0.0028855437 -0.0010034731 -0.0022909497 -17.848265 0 226000 -17.848265 -17.848265 -0.00020278888 -0.00041472025 -5.1205697e-05 -0.00014244068 -17.848265 0 226005 -17.848265 -17.848265 1.6148934e-05 0.00012552847 -1.0503029e-07 -7.6976634e-05 -17.848265 0 Loop time of 3.28131 on 1 procs for 956 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8469999736 -17.8482646781 -17.8482646781 Force two-norm initial, final = 0.1898 6.45653e-07 Force max component initial, final = 0.185328 5.3323e-07 Final line search alpha, max atom move = 1 5.3323e-07 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1056 | 3.1056 | 3.1056 | 0.0 | 94.65 Neigh | 0.024302 | 0.024302 | 0.024302 | 0.0 | 0.74 Comm | 0.036172 | 0.036172 | 0.036172 | 0.0 | 1.10 Output | 0.00034857 | 0.00034857 | 0.00034857 | 0.0 | 0.01 Modify | 0.0020175 | 0.0020175 | 0.0020175 | 0.0 | 0.06 Other | | 0.1128 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 226005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226005 -17.833388 -17.833388 17.643877 2.638578 -1.2040039 51.497056 -17.833388 0 226100 -17.835034 -17.835034 -2.2772027 -4.7651718 0.44391182 -2.5103482 -17.835034 0 226200 -17.835066 -17.835066 -0.082297559 0.18441038 -0.55418726 0.1228842 -17.835066 0 226300 -17.835068 -17.835068 0.0021142243 0.049391455 -0.084368314 0.041319532 -17.835068 0 226400 -17.83507 -17.83507 -0.04863077 -0.046549983 -0.038670283 -0.060672043 -17.83507 0 226500 -17.83507 -17.83507 0.0092005615 0.0018034223 -0.0010381161 0.026836378 -17.83507 0 226600 -17.83507 -17.83507 0.019988783 0.0075542968 0.030551397 0.021860656 -17.83507 0 226700 -17.83507 -17.83507 0.0012766044 0.00040704324 0.0020685082 0.0013542619 -17.83507 0 226720 -17.83507 -17.83507 1.9804261e-05 -5.7115642e-05 8.2493554e-05 3.4034872e-05 -17.83507 0 Loop time of 1.7061 on 1 procs for 715 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 = -17.8333884309 -17.8350699964 -17.8350699964 Force two-norm initial, final = 0.222944 7.87152e-07 Force max component initial, final = 0.218734 3.50569e-07 Final line search alpha, max atom move = 1 3.50569e-07 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5582 | 1.5582 | 1.5582 | 0.0 | 91.33 Neigh | 0.03515 | 0.03515 | 0.03515 | 0.0 | 2.06 Comm | 0.025316 | 0.025316 | 0.025316 | 0.0 | 1.48 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0014391 | 0.0014391 | 0.0014391 | 0.0 | 0.08 Other | | 0.08583 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 226720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226720 -17.820062 -17.820062 18.772262 1.9539685 0.43217178 53.930646 -17.820062 0 226800 -17.821823 -17.821823 -1.2537205 -2.0689833 -0.71687902 -0.97529917 -17.821823 0 226900 -17.821852 -17.821852 0.018589736 -0.022727382 0.054866485 0.023630104 -17.821852 0 227000 -17.821853 -17.821853 -0.10588003 -0.076319974 -0.28251011 0.041189981 -17.821853 0 227100 -17.821853 -17.821853 -0.01289739 -0.024462454 0.00055913277 -0.014788849 -17.821853 0 227200 -17.821853 -17.821853 -0.0010802547 -0.0010554147 0.00091064333 -0.0030959927 -17.821853 0 227300 -17.821853 -17.821853 -0.00077800256 -0.00093582326 -0.00035256427 -0.0010456201 -17.821853 0 227309 -17.821853 -17.821853 0.0002392193 0.00020417646 0.00010472334 0.00040875811 -17.821853 0 Loop time of 1.79439 on 1 procs for 589 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 = -17.8200615128 -17.8218529459 -17.8218529459 Force two-norm initial, final = 0.233273 2.10773e-06 Force max component initial, final = 0.229193 1.73705e-06 Final line search alpha, max atom move = 1 1.73705e-06 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6802 | 1.6802 | 1.6802 | 0.0 | 93.64 Neigh | 0.026412 | 0.026412 | 0.026412 | 0.0 | 1.47 Comm | 0.020066 | 0.020066 | 0.020066 | 0.0 | 1.12 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.013461 | 0.013461 | 0.013461 | 0.0 | 0.75 Other | | 0.05407 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 227309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227309 -17.807819 -17.807819 17.451549 0.19434366 0.28718154 51.873123 -17.807819 0 227400 -17.809421 -17.809421 -0.77265114 -1.5270195 -0.71200527 -0.078928661 -17.809421 0 227500 -17.809462 -17.809462 0.035086014 0.082506918 0.0034890903 0.019262035 -17.809462 0 227600 -17.809463 -17.809463 0.057328923 0.18124923 0.13019905 -0.13946152 -17.809463 0 227700 -17.809463 -17.809463 0.0010438538 -0.0024725105 0.00058745792 0.0050166141 -17.809463 0 227800 -17.809463 -17.809463 6.0527134e-05 7.7933492e-05 -1.9824667e-05 0.00012347258 -17.809463 0 227856 -17.809463 -17.809463 8.3396304e-07 3.4032763e-07 -3.3988884e-06 5.5604499e-06 -17.809463 0 Loop time of 1.98847 on 1 procs for 547 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8078191308 -17.8094628802 -17.8094628802 Force two-norm initial, final = 0.22424 3.46985e-08 Force max component initial, final = 0.220578 2.3644e-08 Final line search alpha, max atom move = 1 2.3644e-08 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7602 | 1.7602 | 1.7602 | 0.0 | 88.52 Neigh | 0.081662 | 0.081662 | 0.081662 | 0.0 | 4.11 Comm | 0.020005 | 0.020005 | 0.020005 | 0.0 | 1.01 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00098491 | 0.00098491 | 0.00098491 | 0.0 | 0.05 Other | | 0.1255 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 227856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227856 -17.797104 -17.797104 14.950698 -2.4626995 0.25142118 47.063372 -17.797104 0 227900 -17.798381 -17.798381 1.1621513 0.34593193 1.9509735 1.1895484 -17.798381 0 228000 -17.798445 -17.798445 -0.022064181 0.10642749 -0.15392733 -0.01869271 -17.798445 0 228100 -17.798446 -17.798446 -0.02857768 -0.13212025 -0.039995548 0.086382761 -17.798446 0 228200 -17.798447 -17.798447 -0.019070485 -0.02221188 0.019937458 -0.054937032 -17.798447 0 228300 -17.798447 -17.798447 -0.00073700303 0.0035849317 -0.0043467889 -0.0014491518 -17.798447 0 228340 -17.798447 -17.798447 -0.0001453815 0.00031352255 -0.00029884184 -0.00045082522 -17.798447 0 Loop time of 1.4573 on 1 procs for 484 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 = -17.7971038758 -17.7984469287 -17.7984469287 Force two-norm initial, final = 0.20374 6.21661e-06 Force max component initial, final = 0.200244 1.91808e-06 Final line search alpha, max atom move = 1 1.91808e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3155 | 1.3155 | 1.3155 | 0.0 | 90.27 Neigh | 0.04134 | 0.04134 | 0.04134 | 0.0 | 2.84 Comm | 0.01943 | 0.01943 | 0.01943 | 0.0 | 1.33 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.02 Modify | 0.0012646 | 0.0012646 | 0.0012646 | 0.0 | 0.09 Other | | 0.07951 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 228340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228340 -17.787832 -17.787832 13.355463 -2.2028156 0.5666573 41.702548 -17.787832 0 228400 -17.788843 -17.788843 0.18845773 0.027767084 -0.023082146 0.56068825 -17.788843 0 228500 -17.788888 -17.788888 0.018587264 -0.0080502243 0.10690337 -0.043091354 -17.788888 0 228600 -17.788888 -17.788888 -0.011393086 -0.00053139207 0.014712859 -0.048360726 -17.788888 0 228700 -17.788888 -17.788888 -0.0042979283 -0.0033597053 -0.0042244251 -0.0053096544 -17.788888 0 228800 -17.788888 -17.788888 0.0024709932 0.0047779252 -0.00523821 0.0078732645 -17.788888 0 228900 -17.788888 -17.788888 0.0007070723 0.0010269299 0.0004483319 0.00064595508 -17.788888 0 228988 -17.788888 -17.788888 -4.0905034e-05 -3.3880127e-05 1.9041471e-05 -0.00010787645 -17.788888 0 Loop time of 2.26519 on 1 procs for 648 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 = -17.7878324481 -17.7888884631 -17.7888884631 Force two-norm initial, final = 0.180565 5.52863e-07 Force max component initial, final = 0.177526 4.59219e-07 Final line search alpha, max atom move = 1 4.59219e-07 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1011 | 2.1011 | 2.1011 | 0.0 | 92.76 Neigh | 0.048575 | 0.048575 | 0.048575 | 0.0 | 2.14 Comm | 0.031948 | 0.031948 | 0.031948 | 0.0 | 1.41 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.00143 | 0.00143 | 0.00143 | 0.0 | 0.06 Other | | 0.08187 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 47 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 : 228988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228988 -17.780041 -17.780041 10.530962 -2.9983244 0.097935494 34.493276 -17.780041 0 229000 -17.780651 -17.780651 -1.262729 -1.1874884 -1.2354615 -1.365237 -17.780651 0 229100 -17.780805 -17.780805 -0.38310599 -0.9127035 0.19143695 -0.42805143 -17.780805 0 229200 -17.780807 -17.780807 -0.093046481 0.021391293 -0.11562649 -0.18490424 -17.780807 0 229300 -17.780807 -17.780807 -0.13609796 -0.085371979 -0.25690059 -0.066021296 -17.780807 0 229400 -17.780808 -17.780808 0.041302999 0.087497899 0.079406069 -0.042994972 -17.780808 0 229500 -17.780808 -17.780808 0.07920935 0.054829117 0.061247092 0.12155184 -17.780808 0 229600 -17.780808 -17.780808 -0.0026940794 -0.0072564199 -0.0078915146 0.0070656962 -17.780808 0 229700 -17.780808 -17.780808 -0.028635598 -0.016016332 -0.032552872 -0.037337591 -17.780808 0 229800 -17.780808 -17.780808 -0.00084730464 -6.8690716e-05 -0.0021939139 -0.00027930934 -17.780808 0 229900 -17.780808 -17.780808 3.6458132e-05 -2.4911909e-05 8.7454847e-05 4.6831457e-05 -17.780808 0 230000 -17.780808 -17.780808 6.114248e-05 7.1776754e-05 6.93509e-05 4.2299787e-05 -17.780808 0 230058 -17.780808 -17.780808 5.6821809e-07 1.9623257e-06 -7.9272217e-07 5.3505078e-07 -17.780808 0 Loop time of 4.08738 on 1 procs for 1070 steps with 116 atoms 56.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7800414091 -17.7808082397 -17.7808082397 Force two-norm initial, final = 0.149803 1.17455e-08 Force max component initial, final = 0.146906 8.36138e-09 Final line search alpha, max atom move = 0.5 4.18069e-09 Iterations, force evaluations = 1070 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7401 | 3.7401 | 3.7401 | 0.0 | 91.50 Neigh | 0.029309 | 0.029309 | 0.029309 | 0.0 | 0.72 Comm | 0.079972 | 0.079972 | 0.079972 | 0.0 | 1.96 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.01 Modify | 0.0022161 | 0.0022161 | 0.0022161 | 0.0 | 0.05 Other | | 0.2354 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 230058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230058 -17.773702 -17.773702 8.4554283 -2.8635948 0.020182344 28.209697 -17.773702 0 230100 -17.77419 -17.77419 -0.85304708 -1.250953 -0.25900062 -1.0491876 -17.77419 0 230200 -17.774209 -17.774209 -0.1340362 -0.21639927 0.008069503 -0.19377882 -17.774209 0 230300 -17.77421 -17.77421 -0.09202926 -0.22164025 0.11568004 -0.17012756 -17.77421 0 230400 -17.774211 -17.774211 -0.065904732 -0.1467951 0.00050160861 -0.051420706 -17.774211 0 230500 -17.774213 -17.774213 0.12035532 0.19110505 0.050196173 0.11976474 -17.774213 0 230600 -17.774213 -17.774213 -0.0053661548 -0.001171719 -0.011343211 -0.0035835344 -17.774213 0 230700 -17.774213 -17.774213 3.1737069e-05 0.00069053971 0.0017237282 -0.0023190567 -17.774213 0 230784 -17.774213 -17.774213 0.00040785289 0.00082599682 -0.00036287365 0.00076043551 -17.774213 0 Loop time of 2.03418 on 1 procs for 726 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7737023922 -17.7742126766 -17.7742126766 Force two-norm initial, final = 0.12271 5.03948e-06 Force max component initial, final = 0.120194 3.52067e-06 Final line search alpha, max atom move = 1 3.52067e-06 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8773 | 1.8773 | 1.8773 | 0.0 | 92.29 Neigh | 0.014074 | 0.014074 | 0.014074 | 0.0 | 0.69 Comm | 0.026196 | 0.026196 | 0.026196 | 0.0 | 1.29 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0014448 | 0.0014448 | 0.0014448 | 0.0 | 0.07 Other | | 0.1149 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 230784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230784 -17.768696 -17.768696 7.2374916 -1.9156122 0.38734061 23.240746 -17.768696 0 230800 -17.768978 -17.768978 3.7982049 0.14733104 5.701688 5.5455957 -17.768978 0 230900 -17.769032 -17.769032 -0.031868093 -0.083840172 -0.4347242 0.42296009 -17.769032 0 231000 -17.769033 -17.769033 0.020267113 -0.041174988 0.14412562 -0.042149289 -17.769033 0 231100 -17.769033 -17.769033 -0.065198837 0.012168837 -0.109699 -0.098066346 -17.769033 0 231200 -17.769033 -17.769033 0.00087089306 0.0056606796 -0.0044858878 0.0014378874 -17.769033 0 231300 -17.769033 -17.769033 0.001756843 0.0044074631 0.0011920829 -0.00032901691 -17.769033 0 231400 -17.769033 -17.769033 0.00022193186 -0.00017645001 -0.0008119497 0.0016541953 -17.769033 0 231500 -17.769033 -17.769033 6.7738037e-06 2.6925166e-05 3.5800223e-05 -4.2403978e-05 -17.769033 0 231509 -17.769033 -17.769033 -3.7800813e-07 1.1653038e-05 1.9362037e-05 -3.21491e-05 -17.769033 0 Loop time of 1.69651 on 1 procs for 725 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 = -17.7686957321 -17.7690334118 -17.7690334118 Force two-norm initial, final = 0.100861 3.9188e-07 Force max component initial, final = 0.0990554 1.37024e-07 Final line search alpha, max atom move = 1 1.37024e-07 Iterations, force evaluations = 725 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5778 | 1.5778 | 1.5778 | 0.0 | 93.00 Neigh | 0.0129 | 0.0129 | 0.0129 | 0.0 | 0.76 Comm | 0.025724 | 0.025724 | 0.025724 | 0.0 | 1.52 Output | 0.00031233 | 0.00031233 | 0.00031233 | 0.0 | 0.02 Modify | 0.001586 | 0.001586 | 0.001586 | 0.0 | 0.09 Other | | 0.07815 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 231509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231509 -17.765001 -17.765001 5.3417826 -1.5080024 0.28787039 17.24548 -17.765001 0 231600 -17.765186 -17.765186 0.13581467 0.46935404 0.23829605 -0.30020607 -17.765186 0 231700 -17.765189 -17.765189 -0.15094569 -0.010069821 -0.037433393 -0.40533386 -17.765189 0 231800 -17.765189 -17.765189 0.024040423 -0.013127818 0.12189058 -0.036641493 -17.765189 0 231900 -17.76519 -17.76519 0.00097272456 -0.0041638748 0.0059015321 0.0011805164 -17.76519 0 232000 -17.76519 -17.76519 0.0020457114 0.0015084272 0.0031478665 0.0014808405 -17.76519 0 232080 -17.76519 -17.76519 9.5294722e-05 -1.1033858e-05 7.2416491e-05 0.00022450153 -17.76519 0 Loop time of 1.56115 on 1 procs for 571 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 = -17.7650012428 -17.7651899279 -17.7651899279 Force two-norm initial, final = 0.0748799 1.08633e-06 Force max component initial, final = 0.0735236 9.57132e-07 Final line search alpha, max atom move = 1 9.57132e-07 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4299 | 1.4299 | 1.4299 | 0.0 | 91.59 Neigh | 0.018422 | 0.018422 | 0.018422 | 0.0 | 1.18 Comm | 0.022023 | 0.022023 | 0.022023 | 0.0 | 1.41 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.09 Other | | 0.08917 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 232080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232080 -17.762543 -17.762543 3.5352313 -1.0328778 0.18396274 11.454609 -17.762543 0 232100 -17.762617 -17.762617 0.012557284 -0.4024447 -0.52997694 0.97009349 -17.762617 0 232200 -17.762626 -17.762626 0.0154435 0.32050812 -0.46609261 0.19191499 -17.762626 0 232300 -17.762628 -17.762628 0.0067028233 0.022121938 0.013660105 -0.015673572 -17.762628 0 232400 -17.762628 -17.762628 -0.0031554367 -0.010954333 0.0011490421 0.00033898063 -17.762628 0 232500 -17.762628 -17.762628 -0.026201549 -0.020124206 -0.032713759 -0.025766684 -17.762628 0 232600 -17.762628 -17.762628 -0.0044940313 -0.0052476462 -0.0038884959 -0.0043459517 -17.762628 0 232692 -17.762628 -17.762628 -0.00042457613 -0.00079866859 -0.00013884781 -0.00033621198 -17.762628 0 Loop time of 1.70242 on 1 procs for 612 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 = -17.7625429641 -17.7626275456 -17.7626275456 Force two-norm initial, final = 0.0497506 4.00124e-06 Force max component initial, final = 0.0488455 3.40627e-06 Final line search alpha, max atom move = 1 3.40627e-06 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5539 | 1.5539 | 1.5539 | 0.0 | 91.28 Neigh | 0.010161 | 0.010161 | 0.010161 | 0.0 | 0.60 Comm | 0.04178 | 0.04178 | 0.04178 | 0.0 | 2.45 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0013626 | 0.0013626 | 0.0013626 | 0.0 | 0.08 Other | | 0.09495 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 232692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232692 -17.761284 -17.761284 1.8053997 -0.52575757 0.079740516 5.8622161 -17.761284 0 232700 -17.761299 -17.761299 -0.1646425 -0.20595038 -0.19888875 -0.089088371 -17.761299 0 232800 -17.761306 -17.761306 0.14130463 -0.050247941 0.20333536 0.27082646 -17.761306 0 232900 -17.761306 -17.761306 0.016965377 0.012419085 0.054426368 -0.015949321 -17.761306 0 233000 -17.761306 -17.761306 -0.0066137416 -0.011057481 0.0097280677 -0.018511811 -17.761306 0 233100 -17.761306 -17.761306 -0.0020745117 -0.0055254334 -0.00096193656 0.00026383486 -17.761306 0 233141 -17.761306 -17.761306 0.00026237391 0.00071902602 -5.429537e-05 0.00012239108 -17.761306 0 Loop time of 1.43751 on 1 procs for 449 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 = -17.7612839552 -17.761306495 -17.761306495 Force two-norm initial, final = 0.0254608 4.91644e-06 Force max component initial, final = 0.0250017 3.06681e-06 Final line search alpha, max atom move = 1 3.06681e-06 Iterations, force evaluations = 449 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.344 | 1.344 | 1.344 | 0.0 | 93.50 Neigh | 0.0038433 | 0.0038433 | 0.0038433 | 0.0 | 0.27 Comm | 0.042829 | 0.042829 | 0.042829 | 0.0 | 2.98 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.001128 | 0.001128 | 0.001128 | 0.0 | 0.08 Other | | 0.04546 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233141 -17.761205 -17.761205 0.13862249 -0.010306249 -0.022388585 0.44856232 -17.761205 0 233200 -17.761205 -17.761205 -0.025908319 -0.026177855 -0.038262602 -0.013284499 -17.761205 0 233300 -17.761205 -17.761205 0.00040196448 0.0002474649 0.00062740864 0.00033101991 -17.761205 0 233374 -17.761205 -17.761205 5.6478753e-05 0.0001324496 0.00014148793 -0.00010450127 -17.761205 0 Loop time of 0.751788 on 1 procs for 233 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 = -17.7612051013 -17.7612052381 -17.7612052381 Force two-norm initial, final = 0.00194376 9.7952e-07 Force max component initial, final = 0.00191321 6.03479e-07 Final line search alpha, max atom move = 1 6.03479e-07 Iterations, force evaluations = 233 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71358 | 0.71358 | 0.71358 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088418 | 0.0088418 | 0.0088418 | 0.0 | 1.18 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.09 Other | | 0.02864 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 233374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233374 -17.762306 -17.762306 -1.4838738 0.48671594 -0.12176791 -4.8165694 -17.762306 0 233400 -17.76232 -17.76232 -0.32996547 -0.40230691 -0.35572248 -0.23186702 -17.76232 0 233500 -17.762322 -17.762322 0.029393343 0.046942266 0.21334157 -0.17210381 -17.762322 0 233600 -17.762322 -17.762322 0.008153998 0.03084125 -0.0060516687 -0.00032758745 -17.762322 0 233700 -17.762322 -17.762322 0.047928236 0.027833425 0.071940025 0.044011259 -17.762322 0 233800 -17.762322 -17.762322 0.0083687088 0.018273861 -0.0060745498 0.012906815 -17.762322 0 233900 -17.762322 -17.762322 -0.00061849295 0.0010169929 -0.0025464649 -0.00032600691 -17.762322 0 234000 -17.762322 -17.762322 -0.00020531873 0.0018204976 -0.0025501932 0.00011373937 -17.762322 0 234100 -17.762322 -17.762322 -4.8301056e-05 -7.8285579e-05 -4.23897e-05 -2.4227888e-05 -17.762322 0 234123 -17.762322 -17.762322 -5.3180264e-05 -4.767565e-05 -0.00057936043 0.00046749529 -17.762322 0 Loop time of 2.53828 on 1 procs for 749 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 = -17.7623060534 -17.7623218147 -17.7623218147 Force two-norm initial, final = 0.0209458 3.1913e-06 Force max component initial, final = 0.0205438 2.47097e-06 Final line search alpha, max atom move = 1 2.47097e-06 Iterations, force evaluations = 749 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.378 | 2.378 | 2.378 | 0.0 | 93.69 Neigh | 0.005357 | 0.005357 | 0.005357 | 0.0 | 0.21 Comm | 0.037355 | 0.037355 | 0.037355 | 0.0 | 1.47 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.01 Modify | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.06 Other | | 0.1158 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 234123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234123 -17.764605 -17.764605 -3.0770941 0.94746323 -0.21871791 -9.9600277 -17.764605 0 234200 -17.764673 -17.764673 -0.080070496 -0.095117542 -0.078280453 -0.066813491 -17.764673 0 234300 -17.764674 -17.764674 -0.014618039 -0.030504531 0.019413801 -0.032763388 -17.764674 0 234400 -17.764674 -17.764674 -0.00052474621 -0.00057421557 -0.0003867601 -0.00061326295 -17.764674 0 234500 -17.764674 -17.764674 -1.4676367e-06 2.8463429e-05 -2.2300462e-05 -1.0565876e-05 -17.764674 0 234600 -17.764674 -17.764674 -6.0647606e-06 -1.4952771e-05 -1.4330283e-05 1.1088771e-05 -17.764674 0 234680 -17.764674 -17.764674 -2.6027867e-06 -3.6752677e-06 -3.6329756e-06 -5.0011667e-07 -17.764674 0 Loop time of 1.51484 on 1 procs for 557 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 = -17.7646051938 -17.7646739277 -17.7646739277 Force two-norm initial, final = 0.0432852 2.44195e-08 Force max component initial, final = 0.0424792 1.56726e-08 Final line search alpha, max atom move = 1 1.56726e-08 Iterations, force evaluations = 557 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4224 | 1.4224 | 1.4224 | 0.0 | 93.90 Neigh | 0.018686 | 0.018686 | 0.018686 | 0.0 | 1.23 Comm | 0.019553 | 0.019553 | 0.019553 | 0.0 | 1.29 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.0013683 | 0.0013683 | 0.0013683 | 0.0 | 0.09 Other | | 0.05268 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 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 : 234680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234680 -17.768139 -17.768139 -4.6547825 1.3512748 -0.30966619 -15.005956 -17.768139 0 234700 -17.768269 -17.768269 -1.6274377 -3.3514567 0.58136566 -2.1122221 -17.768269 0 234800 -17.768297 -17.768297 -0.1588354 -0.073226531 -0.28939271 -0.11388694 -17.768297 0 234900 -17.768297 -17.768297 -0.045515916 -0.10939091 -0.057348536 0.030191693 -17.768297 0 235000 -17.768298 -17.768298 0.041201459 0.076444321 -0.013790074 0.06095013 -17.768298 0 235100 -17.768298 -17.768298 0.012181223 0.010720222 0.020369012 0.0054544342 -17.768298 0 235200 -17.768298 -17.768298 0.0013542799 -0.0059537644 0.00017034876 0.0098462554 -17.768298 0 235300 -17.768298 -17.768298 0.0010611354 0.0062084307 0.00024066381 -0.0032656882 -17.768298 0 235400 -17.768298 -17.768298 0.013951146 0.016128909 0.018880311 0.006844219 -17.768298 0 235500 -17.768298 -17.768298 0.00034095732 0.0015229161 -0.0032389362 0.0027388921 -17.768298 0 235600 -17.768298 -17.768298 1.3053393e-05 0.0005744043 -0.00048328004 -5.1964085e-05 -17.768298 0 235659 -17.768298 -17.768298 -0.0013016246 -0.00046191315 -0.0015346945 -0.0019082662 -17.768298 0 Loop time of 2.52259 on 1 procs for 979 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 = -17.7681386505 -17.7682978135 -17.7682978135 Force two-norm initial, final = 0.0651803 1.07372e-05 Force max component initial, final = 0.0639913 8.13757e-06 Final line search alpha, max atom move = 1 8.13757e-06 Iterations, force evaluations = 979 1957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3561 | 2.3561 | 2.3561 | 0.0 | 93.40 Neigh | 0.031927 | 0.031927 | 0.031927 | 0.0 | 1.27 Comm | 0.030802 | 0.030802 | 0.030802 | 0.0 | 1.22 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.02 Modify | 0.0017462 | 0.0017462 | 0.0017462 | 0.0 | 0.07 Other | | 0.1017 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 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 : 235659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235659 -17.772958 -17.772958 -6.2281853 1.6747515 -0.39509171 -19.964216 -17.772958 0 235700 -17.773221 -17.773221 -0.26509981 -0.28995509 -0.10711231 -0.39823203 -17.773221 0 235800 -17.773245 -17.773245 -0.015279556 -0.058872321 -0.002475815 0.015509468 -17.773245 0 235900 -17.773245 -17.773245 -0.03124283 -0.085090588 -0.023835378 0.015197477 -17.773245 0 236000 -17.773245 -17.773245 0.0059902495 0.026193041 0.0013318458 -0.0095541382 -17.773245 0 236100 -17.773245 -17.773245 0.0064903688 0.0097861504 0.0040870384 0.0055979175 -17.773245 0 236200 -17.773245 -17.773245 7.5366836e-05 0.00017785742 -0.00050709426 0.00055533735 -17.773245 0 236286 -17.773245 -17.773245 3.590955e-06 6.9916344e-05 -8.9251672e-05 3.0108193e-05 -17.773245 0 Loop time of 1.56433 on 1 procs for 627 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 = -17.7729577443 -17.7732453115 -17.7732453115 Force two-norm initial, final = 0.0866653 5.50232e-07 Force max component initial, final = 0.085118 3.80434e-07 Final line search alpha, max atom move = 1 3.80434e-07 Iterations, force evaluations = 627 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4477 | 1.4477 | 1.4477 | 0.0 | 92.55 Neigh | 0.022949 | 0.022949 | 0.022949 | 0.0 | 1.47 Comm | 0.025461 | 0.025461 | 0.025461 | 0.0 | 1.63 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.02 Modify | 0.0015008 | 0.0015008 | 0.0015008 | 0.0 | 0.10 Other | | 0.06642 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 52 Dangerous builds = 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 : 236286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236286 -17.779145 -17.779145 -7.0576944 2.8517808 -0.32506462 -23.699799 -17.779145 0 236300 -17.779462 -17.779462 0.97333048 -1.120875 3.0496033 0.99126312 -17.779462 0 236400 -17.779574 -17.779574 0.64010883 0.58188691 0.87846507 0.4599745 -17.779574 0 236500 -17.779577 -17.779577 0.037179547 -0.068277778 0.092104383 0.087712037 -17.779577 0 236600 -17.779578 -17.779578 -0.11927905 0.10463064 -0.17422328 -0.28824451 -17.779578 0 236700 -17.779578 -17.779578 -0.016698206 0.017764958 -0.10783772 0.039978144 -17.779578 0 236800 -17.779578 -17.779578 0.0042961957 -0.0011288396 0.011709003 0.0023084239 -17.779578 0 236900 -17.779578 -17.779578 0.0005834827 0.0011522029 -0.0021887714 0.0027870166 -17.779578 0 237000 -17.779578 -17.779578 -7.2745326e-06 -9.6373008e-07 -1.4139973e-07 -2.0718468e-05 -17.779578 0 237100 -17.779578 -17.779578 -1.0758898e-07 -1.6928702e-07 -8.5398118e-08 -6.8081815e-08 -17.779578 0 237191 -17.779578 -17.779578 -1.2321446e-08 -9.6234822e-09 -1.3056113e-08 -1.4284744e-08 -17.779578 0 Loop time of 2.7337 on 1 procs for 905 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7791452392 -17.779578175 -17.779578175 Force two-norm initial, final = 0.103335 9.22666e-11 Force max component initial, final = 0.101017 6.08875e-11 Final line search alpha, max atom move = 1 6.08875e-11 Iterations, force evaluations = 905 1807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5143 | 2.5143 | 2.5143 | 0.0 | 91.97 Neigh | 0.018916 | 0.018916 | 0.018916 | 0.0 | 0.69 Comm | 0.063194 | 0.063194 | 0.063194 | 0.0 | 2.31 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.01 Modify | 0.0017884 | 0.0017884 | 0.0017884 | 0.0 | 0.07 Other | | 0.1352 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 43 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 : 237191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 237191 -17.78676 -17.78676 -9.3658782 1.9299917 -0.51937079 -29.508256 -17.78676 0 237200 -17.787199 -17.787199 -0.55531891 2.4692244 4.6907342 -8.8259153 -17.787199 0 237300 -17.787406 -17.787406 0.13338321 0.13058987 0.27846895 -0.0089091827 -17.787406 0 237400 -17.787408 -17.787408 0.0450844 0.13194646 0.18692675 -0.18362 -17.787408 0 237500 -17.78741 -17.78741 0.11016178 0.020571038 -0.061968919 0.37188321 -17.78741 0 237600 -17.787417 -17.787417 0.24756216 0.077706407 0.33149669 0.33348338 -17.787417 0 237700 -17.787417 -17.787417 -0.0032928737 0.012308742 -0.0057251384 -0.016462225 -17.787417 0 237800 -17.787417 -17.787417 0.0034161884 -0.0099784733 0.0054427913 0.014784247 -17.787417 0 237900 -17.787417 -17.787417 0.0043957173 -0.027038131 0.01070614 0.029519143 -17.787417 0 238000 -17.787417 -17.787417 -5.3936507e-05 -0.00030477132 2.4512568e-05 0.00011844923 -17.787417 0 238100 -17.787417 -17.787417 2.4457901e-08 -1.3306247e-05 3.000918e-06 1.0378702e-05 -17.787417 0 238200 -17.787417 -17.787417 -1.3705144e-06 -5.8651161e-06 2.5271919e-08 1.728301e-06 -17.787417 0 238254 -17.787417 -17.787417 -1.1197218e-08 -1.1051878e-08 -1.0686177e-08 -1.18536e-08 -17.787417 0 Loop time of 2.53108 on 1 procs for 1063 steps with 116 atoms 91.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7867604722 -17.7874171871 -17.7874171871 Force two-norm initial, final = 0.127894 3.6755e-10 Force max component initial, final = 0.125735 9.13981e-11 Final line search alpha, max atom move = 0.5 4.5699e-11 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3581 | 2.3581 | 2.3581 | 0.0 | 93.17 Neigh | 0.012547 | 0.012547 | 0.012547 | 0.0 | 0.50 Comm | 0.037205 | 0.037205 | 0.037205 | 0.0 | 1.47 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.02 Modify | 0.0032041 | 0.0032041 | 0.0032041 | 0.0 | 0.13 Other | | 0.1195 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 238254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238254 -17.795839 -17.795839 -10.876401 1.8230283 -0.52300153 -33.929229 -17.795839 0 238300 -17.796673 -17.796673 0.30480002 -0.010823579 0.19180454 0.7334191 -17.796673 0 238400 -17.796727 -17.796727 -0.05902297 -0.25895377 0.27495168 -0.19306681 -17.796727 0 238500 -17.796727 -17.796727 0.01578491 -0.095502577 0.14177333 0.0010839811 -17.796727 0 238600 -17.796727 -17.796727 0.0038941401 -0.018441951 0.0396484 -0.0095240286 -17.796727 0 238700 -17.796728 -17.796728 -0.034960717 -0.023867589 -0.040509582 -0.040504979 -17.796728 0 238800 -17.796728 -17.796728 -0.0014766414 -0.0051761572 -0.004466455 0.005212688 -17.796728 0 238900 -17.796728 -17.796728 0.0020790797 0.0028426731 0.001422857 0.0019717089 -17.796728 0 239000 -17.796728 -17.796728 -4.7168167e-06 -9.1263388e-05 1.4852983e-06 7.5627639e-05 -17.796728 0 239100 -17.796728 -17.796728 -3.198268e-05 -2.5550322e-05 -0.00023027032 0.0001598726 -17.796728 0 239169 -17.796728 -17.796728 4.2017884e-06 -0.00013363276 1.9983115e-05 0.00012625501 -17.796728 0 Loop time of 2.3477 on 1 procs for 915 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 = -17.7958388203 -17.7967275087 -17.7967275087 Force two-norm initial, final = 0.146938 8.38586e-07 Force max component initial, final = 0.144515 5.6888e-07 Final line search alpha, max atom move = 1 5.6888e-07 Iterations, force evaluations = 915 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1697 | 2.1697 | 2.1697 | 0.0 | 92.42 Neigh | 0.026355 | 0.026355 | 0.026355 | 0.0 | 1.12 Comm | 0.036534 | 0.036534 | 0.036534 | 0.0 | 1.56 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.02 Modify | 0.0021238 | 0.0021238 | 0.0021238 | 0.0 | 0.09 Other | | 0.1126 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 239169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239169 -17.80642 -17.80642 -11.940503 2.1765718 -0.23590443 -37.762177 -17.80642 0 239200 -17.807431 -17.807431 -0.3316199 -0.16743344 -1.0832084 0.25578213 -17.807431 0 239300 -17.807543 -17.807543 0.26928949 0.73077196 -0.17301694 0.25011344 -17.807543 0 239400 -17.807546 -17.807546 -0.20171566 -0.63027913 0.35420537 -0.32907321 -17.807546 0 239500 -17.807547 -17.807547 -0.01039024 -0.015263053 -0.036568499 0.020660833 -17.807547 0 239600 -17.807547 -17.807547 -0.064791561 -0.14808071 -0.034206851 -0.012087126 -17.807547 0 239700 -17.807547 -17.807547 -0.000203553 -0.00084001364 -0.00072058587 0.0009499405 -17.807547 0 239800 -17.807547 -17.807547 -4.008887e-05 1.3317895e-05 -7.0200691e-05 -6.3383813e-05 -17.807547 0 239802 -17.807547 -17.807547 -6.7323197e-05 -0.00040885045 -0.00027481297 0.00048169383 -17.807547 0 Loop time of 1.58909 on 1 procs for 633 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 = -17.8064195243 -17.8075466052 -17.8075466052 Force two-norm initial, final = 0.163537 2.95146e-06 Force max component initial, final = 0.160765 2.05077e-06 Final line search alpha, max atom move = 1 2.05077e-06 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4514 | 1.4514 | 1.4514 | 0.0 | 91.33 Neigh | 0.02694 | 0.02694 | 0.02694 | 0.0 | 1.70 Comm | 0.041547 | 0.041547 | 0.041547 | 0.0 | 2.61 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.02 Modify | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.09 Other | | 0.06753 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 239802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239802 -17.818498 -17.818498 -13.228732 0.85512812 -0.26252071 -40.278805 -17.818498 0 239900 -17.819831 -17.819831 -0.58068578 -0.60663373 -0.65074853 -0.48467508 -17.819831 0 240000 -17.819836 -17.819836 -0.0069239777 -0.0034841976 -0.0017214958 -0.01556624 -17.819836 0 240100 -17.819837 -17.819837 -0.012936156 -0.012459395 -0.013213459 -0.013135613 -17.819837 0 240200 -17.819837 -17.819837 0.0049797342 0.011885622 0.022955841 -0.019902261 -17.819837 0 240259 -17.819837 -17.819837 -0.00059398094 -0.00019801575 -0.00027603332 -0.0013078938 -17.819837 0 Loop time of 1.23878 on 1 procs for 457 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 = -17.8184977403 -17.8198365528 -17.8198365528 Force two-norm initial, final = 0.174274 7.31618e-06 Force max component initial, final = 0.171389 5.56539e-06 Final line search alpha, max atom move = 1 5.56539e-06 Iterations, force evaluations = 457 913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1177 | 1.1177 | 1.1177 | 0.0 | 90.22 Neigh | 0.04542 | 0.04542 | 0.04542 | 0.0 | 3.67 Comm | 0.029575 | 0.029575 | 0.029575 | 0.0 | 2.39 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.08 Other | | 0.045 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 240259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240259 -17.831614 -17.831614 -15.12258 -1.4313843 -0.044543326 -43.891813 -17.831614 0 240300 -17.83306 -17.83306 1.8956889 1.5159369 0.65766821 3.5134618 -17.83306 0 240400 -17.833163 -17.833163 0.017806678 0.021368538 0.0024170156 0.029634482 -17.833163 0 240500 -17.833164 -17.833164 -0.1619298 -0.3507823 -0.1238353 -0.011171799 -17.833164 0 240600 -17.833164 -17.833164 -0.024782003 -0.010133476 -0.055431317 -0.0087812148 -17.833164 0 240700 -17.833164 -17.833164 -0.016324879 0.0066423732 -0.060994984 0.0053779726 -17.833164 0 240800 -17.833164 -17.833164 0.00061781045 0.00086550403 0.00013761526 0.00085031206 -17.833164 0 240811 -17.833164 -17.833164 -0.00036419652 -0.0012049834 0.0003120519 -0.00019965805 -17.833164 0 Loop time of 1.8228 on 1 procs for 552 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 = -17.8316144842 -17.8331639486 -17.8331639486 Force two-norm initial, final = 0.189714 5.37964e-06 Force max component initial, final = 0.186661 5.12098e-06 Final line search alpha, max atom move = 1 5.12098e-06 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.699 | 1.699 | 1.699 | 0.0 | 93.21 Neigh | 0.030329 | 0.030329 | 0.030329 | 0.0 | 1.66 Comm | 0.033516 | 0.033516 | 0.033516 | 0.0 | 1.84 Output | 0.00034928 | 0.00034928 | 0.00034928 | 0.0 | 0.02 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.07 Other | | 0.05834 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 240811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240811 -17.845196 -17.845196 -14.810119 -2.2093906 0.11649285 -42.33746 -17.845196 0 240900 -17.846676 -17.846676 0.1512809 -0.2186429 0.74316464 -0.070679044 -17.846676 0 241000 -17.846687 -17.846687 -0.03781271 -0.071041689 -0.015403975 -0.026992465 -17.846687 0 241100 -17.846687 -17.846687 -0.0010636698 -0.002942358 0.0016183043 -0.0018669557 -17.846687 0 241200 -17.846687 -17.846687 0.0069370172 0.012819663 0.012082272 -0.004090883 -17.846687 0 241300 -17.846687 -17.846687 -0.0003241702 -0.00047204519 -0.0037041862 0.0032037208 -17.846687 0 241400 -17.846687 -17.846687 9.0641451e-07 0.00014435071 1.4073983e-05 -0.00015570545 -17.846687 0 241411 -17.846687 -17.846687 1.8100336e-05 7.1099473e-05 7.487094e-05 -9.1669407e-05 -17.846687 0 Loop time of 1.45704 on 1 procs for 600 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 = -17.8451962922 -17.8466873024 -17.8466873024 Force two-norm initial, final = 0.183235 6.80284e-07 Force max component initial, final = 0.179942 3.8964e-07 Final line search alpha, max atom move = 1 3.8964e-07 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3538 | 1.3538 | 1.3538 | 0.0 | 92.91 Neigh | 0.023109 | 0.023109 | 0.023109 | 0.0 | 1.59 Comm | 0.020149 | 0.020149 | 0.020149 | 0.0 | 1.38 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0011001 | 0.0011001 | 0.0011001 | 0.0 | 0.08 Other | | 0.05871 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 241411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241411 -17.857819 -17.857819 -12.819493 -2.7939789 2.0330258 -37.697526 -17.857819 0 241500 -17.858978 -17.858978 -1.0241959 -0.82683479 -1.4872189 -0.7585341 -17.858978 0 241600 -17.859002 -17.859002 -0.28805751 0.05108639 -0.81688014 -0.098378774 -17.859002 0 241700 -17.859005 -17.859005 -0.087694626 0.090051815 -0.10536504 -0.24777066 -17.859005 0 241800 -17.859009 -17.859009 -0.028878046 -0.037343614 -0.03331267 -0.015977853 -17.859009 0 241900 -17.859009 -17.859009 0.014622589 0.020408947 0.011301107 0.012157712 -17.859009 0 242000 -17.859009 -17.859009 -0.00074259097 0.0021213451 0.0031221491 -0.0074712671 -17.859009 0 242100 -17.859009 -17.859009 0.00048619447 -1.7906425e-05 0.0014533526 2.3137279e-05 -17.859009 0 242200 -17.859009 -17.859009 1.2590927e-05 6.9468924e-05 1.3934835e-05 -4.5630979e-05 -17.859009 0 242300 -17.859009 -17.859009 -7.1914588e-06 -3.2456062e-05 8.0883993e-06 2.7932865e-06 -17.859009 0 242400 -17.859009 -17.859009 4.5036586e-07 5.5800424e-07 5.4975508e-07 2.4333826e-07 -17.859009 0 242443 -17.859009 -17.859009 -4.9330331e-08 -1.6730559e-07 2.9716198e-07 -2.7784739e-07 -17.859009 0 Loop time of 3.1312 on 1 procs for 1032 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 = -17.8578191842 -17.8590087411 -17.8590087411 Force two-norm initial, final = 0.163597 1.87097e-09 Force max component initial, final = 0.160133 1.26171e-09 Final line search alpha, max atom move = 1 1.26171e-09 Iterations, force evaluations = 1032 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.919 | 2.919 | 2.919 | 0.0 | 93.22 Neigh | 0.027372 | 0.027372 | 0.027372 | 0.0 | 0.87 Comm | 0.051991 | 0.051991 | 0.051991 | 0.0 | 1.66 Output | 0.00040555 | 0.00040555 | 0.00040555 | 0.0 | 0.01 Modify | 0.0023348 | 0.0023348 | 0.0023348 | 0.0 | 0.07 Other | | 0.1301 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 242443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 242443 -17.86775 -17.86775 -10.278477 -5.5236854 3.5198797 -28.831625 -17.86775 0 242500 -17.868409 -17.868409 -0.4917573 0.2459288 -2.9015485 1.1803478 -17.868409 0 242600 -17.868438 -17.868438 0.21758217 0.19263105 -0.035250793 0.49536626 -17.868438 0 242700 -17.868439 -17.868439 0.068646397 -0.030508026 0.20106235 0.035384865 -17.868439 0 242800 -17.868439 -17.868439 -0.035597112 0.0031783987 -0.014902047 -0.095067687 -17.868439 0 242900 -17.86844 -17.86844 0.039703088 0.061678299 0.0504726 0.0069583666 -17.86844 0 243000 -17.86844 -17.86844 -0.00040881417 -0.00057220669 -0.00014782718 -0.00050640864 -17.86844 0 243100 -17.86844 -17.86844 0.00035483469 0.00023032971 0.00020878758 0.00062538676 -17.86844 0 243200 -17.86844 -17.86844 -3.8338466e-05 -3.0671187e-05 -4.9793776e-05 -3.4550436e-05 -17.86844 0 243214 -17.86844 -17.86844 7.9816393e-05 0.00014978408 5.894579e-05 3.0719305e-05 -17.86844 0 Loop time of 1.75294 on 1 procs for 771 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 = -17.8677498644 -17.8684395195 -17.8684395195 Force two-norm initial, final = 0.127688 6.98274e-07 Force max component initial, final = 0.122416 6.35741e-07 Final line search alpha, max atom move = 1 6.35741e-07 Iterations, force evaluations = 771 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6278 | 1.6278 | 1.6278 | 0.0 | 92.86 Neigh | 0.027214 | 0.027214 | 0.027214 | 0.0 | 1.55 Comm | 0.026139 | 0.026139 | 0.026139 | 0.0 | 1.49 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.02 Modify | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 0.09 Other | | 0.0699 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 61 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 243214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243214 -17.873271 -17.873271 -5.6935793 -7.1264117 5.5025629 -15.456889 -17.873271 0 243300 -17.873492 -17.873492 -0.074174523 -0.071645111 -0.05496566 -0.095912797 -17.873492 0 243400 -17.873493 -17.873493 0.020542859 -0.028457449 -0.087988294 0.17807432 -17.873493 0 243500 -17.873494 -17.873494 0.070822399 0.036539943 0.11465501 0.061272239 -17.873494 0 243600 -17.873495 -17.873495 0.021166063 0.030077546 0.043843775 -0.010423132 -17.873495 0 243700 -17.873495 -17.873495 0.024181377 0.02235642 0.072648097 -0.022460387 -17.873495 0 243800 -17.873495 -17.873495 0.007299079 0.0060856201 0.010437714 0.0053739029 -17.873495 0 243900 -17.873495 -17.873495 0.012305432 0.019365743 0.0047822585 0.012768293 -17.873495 0 244000 -17.873495 -17.873495 0.0045266483 0.0084999897 0.0010402476 0.0040397076 -17.873495 0 244100 -17.873495 -17.873495 -0.00069234098 -0.001824147 0.0007808145 -0.0010336904 -17.873495 0 244199 -17.873495 -17.873495 -9.680077e-05 -0.00014582305 -9.7244905e-05 -4.7334356e-05 -17.873495 0 Loop time of 2.91463 on 1 procs for 985 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 = -17.8732709858 -17.8734950522 -17.8734950522 Force two-norm initial, final = 0.0769705 9.18176e-07 Force max component initial, final = 0.0656056 6.18852e-07 Final line search alpha, max atom move = 1 6.18852e-07 Iterations, force evaluations = 985 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7389 | 2.7389 | 2.7389 | 0.0 | 93.97 Neigh | 0.0238 | 0.0238 | 0.0238 | 0.0 | 0.82 Comm | 0.034282 | 0.034282 | 0.034282 | 0.0 | 1.18 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.01 Modify | 0.0020335 | 0.0020335 | 0.0020335 | 0.0 | 0.07 Other | | 0.1153 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 244199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244199 -17.873621 -17.873621 -0.24256788 -8.1308871 7.4309658 -0.027782341 -17.873621 0 244200 -17.873626 -17.873626 0.34896675 0.64903422 0.072154526 0.32571151 -17.873626 0 244300 -17.873626 -17.873626 -2.5746817e-05 -3.5932375e-05 -3.4790925e-05 -6.5171526e-06 -17.873626 0 244400 -17.873626 -17.873626 -3.3108812e-06 -4.703124e-06 -4.3001909e-06 -9.2932858e-07 -17.873626 0 244444 -17.873626 -17.873626 -1.6935543e-05 -1.2050829e-05 -3.9130739e-05 3.7493933e-07 -17.873626 0 Loop time of 0.861739 on 1 procs for 245 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8736206889 -17.8736263778 -17.8736263778 Force two-norm initial, final = 0.0467426 1.76397e-07 Force max component initial, final = 0.0345036 1.66023e-07 Final line search alpha, max atom move = 1 1.66023e-07 Iterations, force evaluations = 245 489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81799 | 0.81799 | 0.81799 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078511 | 0.0078511 | 0.0078511 | 0.0 | 0.91 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.05 Other | | 0.03539 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244444 -17.869473 -17.869473 4.713036 -8.2964428 8.6693151 13.766236 -17.869473 0 244500 -17.869614 -17.869614 -0.076260071 -0.080692256 -0.048290537 -0.09979742 -17.869614 0 244600 -17.869619 -17.869619 -0.045140547 0.0044013063 -0.011051847 -0.1287711 -17.869619 0 244700 -17.869619 -17.869619 0.00021342914 -0.0091445199 0.014346211 -0.0045614033 -17.869619 0 244800 -17.869619 -17.869619 -0.00051432286 -0.027356312 0.039166933 -0.01335359 -17.869619 0 244900 -17.869619 -17.869619 -0.0011774461 -0.00090291582 -0.0056510657 0.0030216433 -17.869619 0 245000 -17.869619 -17.869619 -5.8722857e-05 -5.9723699e-06 -7.1214946e-05 -9.8981255e-05 -17.869619 0 245100 -17.869619 -17.869619 -0.00022351696 -0.00025552605 0.00017178859 -0.00058681342 -17.869619 0 245164 -17.869619 -17.869619 9.2557992e-07 2.4675485e-06 2.699432e-06 -2.3902407e-06 -17.869619 0 Loop time of 2.01606 on 1 procs for 720 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8694725825 -17.8696191267 -17.8696191267 Force two-norm initial, final = 0.0783216 2.43736e-08 Force max component initial, final = 0.0584169 1.14547e-08 Final line search alpha, max atom move = 1 1.14547e-08 Iterations, force evaluations = 720 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8654 | 1.8654 | 1.8654 | 0.0 | 92.53 Neigh | 0.0092711 | 0.0092711 | 0.0092711 | 0.0 | 0.46 Comm | 0.040865 | 0.040865 | 0.040865 | 0.0 | 2.03 Output | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.01 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.07 Other | | 0.09872 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 245164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245164 -17.862721 -17.862721 8.0653848 1.6662609 0.1893411 22.340553 -17.862721 0 245200 -17.863083 -17.863083 1.9023295 4.5165227 0.877566 0.3128999 -17.863083 0 245300 -17.863109 -17.863109 -0.0071770923 0.10872273 -0.052259648 -0.077994356 -17.863109 0 245400 -17.863109 -17.863109 -0.024627668 -0.039432651 0.028736428 -0.063186781 -17.863109 0 245500 -17.86311 -17.86311 -0.035043888 -0.0087579918 -0.040723911 -0.055649763 -17.86311 0 245600 -17.86311 -17.86311 0.0041874275 0.006357001 0.0074485967 -0.001243315 -17.86311 0 245700 -17.86311 -17.86311 0.0016161572 -0.0012896741 -0.00055766329 0.0066958088 -17.86311 0 245800 -17.86311 -17.86311 -0.0020583872 -0.0016257589 -0.0013475851 -0.0032018177 -17.86311 0 245900 -17.86311 -17.86311 3.8557806e-05 0.00012947141 0.00011761849 -0.00013141648 -17.86311 0 245968 -17.86311 -17.86311 0.00022240471 7.6700508e-05 9.6522176e-05 0.00049399145 -17.86311 0 Loop time of 2.2001 on 1 procs for 804 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 = -17.8627212462 -17.8631096557 -17.8631096557 Force two-norm initial, final = 0.0968283 2.16603e-06 Force max component initial, final = 0.0948151 2.09639e-06 Final line search alpha, max atom move = 1 2.09639e-06 Iterations, force evaluations = 804 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.008 | 2.008 | 2.008 | 0.0 | 91.27 Neigh | 0.050642 | 0.050642 | 0.050642 | 0.0 | 2.30 Comm | 0.030281 | 0.030281 | 0.030281 | 0.0 | 1.38 Output | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.02 Modify | 0.0018399 | 0.0018399 | 0.0018399 | 0.0 | 0.08 Other | | 0.1089 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 40 Dangerous builds = 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 : 245968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245968 -17.855253 -17.855253 9.4935865 -5.925408 7.9201925 26.485975 -17.855253 0 246000 -17.855701 -17.855701 0.56191599 0.29765183 0.78325396 0.60484218 -17.855701 0 246100 -17.855743 -17.855743 -0.008194012 0.043094494 0.011143037 -0.078819567 -17.855743 0 246200 -17.855744 -17.855744 -0.016193729 0.011380613 -0.016788589 -0.04317321 -17.855744 0 246300 -17.855744 -17.855744 -0.0050930561 0.001273349 -0.031489758 0.014937241 -17.855744 0 246400 -17.855744 -17.855744 -0.0068471877 -0.0022361717 -0.019090114 0.00078472221 -17.855744 0 246500 -17.855744 -17.855744 -0.00012885111 0.010089038 -0.0044862914 -0.0059893 -17.855744 0 246600 -17.855744 -17.855744 0.0023844916 0.0035486342 -0.00096499355 0.0045698342 -17.855744 0 246700 -17.855744 -17.855744 -3.9092606e-05 -9.154236e-05 -6.6238471e-05 4.0503015e-05 -17.855744 0 246800 -17.855744 -17.855744 1.1145624e-05 1.7900977e-05 1.3041666e-05 2.4942298e-06 -17.855744 0 246900 -17.855744 -17.855744 -3.3029853e-08 -2.6138449e-08 -4.8762146e-08 -2.4188964e-08 -17.855744 0 247000 -17.855744 -17.855744 -6.1845292e-10 -4.0202803e-10 1.357935e-10 -1.5891242e-09 -17.855744 0 247018 -17.855744 -17.855744 7.7708516e-11 1.6789652e-10 -6.6354484e-12 7.186448e-11 -17.855744 0 Loop time of 2.85721 on 1 procs for 1050 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 = -17.8552527478 -17.8557438633 -17.8557438633 Force two-norm initial, final = 0.121945 1.01291e-12 Force max component initial, final = 0.112439 7.13078e-13 Final line search alpha, max atom move = 1 7.13078e-13 Iterations, force evaluations = 1050 2095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6381 | 2.6381 | 2.6381 | 0.0 | 92.33 Neigh | 0.017379 | 0.017379 | 0.017379 | 0.0 | 0.61 Comm | 0.05413 | 0.05413 | 0.05413 | 0.0 | 1.89 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.01 Modify | 0.0021467 | 0.0021467 | 0.0021467 | 0.0 | 0.08 Other | | 0.145 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 247018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247018 -17.84717 -17.84717 10.057414 -6.214907 7.369397 29.017751 -17.84717 0 247100 -17.84774 -17.84774 0.075551002 -0.22393902 1.0325241 -0.58193207 -17.84774 0 247200 -17.847745 -17.847745 0.010880134 0.005095311 0.010688343 0.016856747 -17.847745 0 247300 -17.847745 -17.847745 -0.00028448329 -0.0019615371 -0.0044559515 0.0055640387 -17.847745 0 247347 -17.847745 -17.847745 -0.00018208756 -0.00017588345 -0.0001235499 -0.00024682932 -17.847745 0 Loop time of 0.855949 on 1 procs for 329 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 = -17.8471701229 -17.8477447304 -17.8477447304 Force two-norm initial, final = 0.131938 1.91391e-06 Force max component initial, final = 0.123222 1.04808e-06 Final line search alpha, max atom move = 1 1.04808e-06 Iterations, force evaluations = 329 655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80652 | 0.80652 | 0.80652 | 0.0 | 94.23 Neigh | 0.01062 | 0.01062 | 0.01062 | 0.0 | 1.24 Comm | 0.0097516 | 0.0097516 | 0.0097516 | 0.0 | 1.14 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00049853 | 0.00049853 | 0.00049853 | 0.0 | 0.06 Other | | 0.02846 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 247347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247347 -17.839551 -17.839551 9.6945926 -5.3196215 6.4214982 27.981901 -17.839551 0 247400 -17.840055 -17.840055 0.99918953 3.3445146 0.25921477 -0.60616079 -17.840055 0 247500 -17.840075 -17.840075 0.15930318 0.42769167 0.040095653 0.010122205 -17.840075 0 247600 -17.840076 -17.840076 0.04237013 -0.072227891 0.092451101 0.10688718 -17.840076 0 247700 -17.840076 -17.840076 -0.040295802 -0.51194187 0.13425603 0.25679843 -17.840076 0 247800 -17.840078 -17.840078 0.00027766603 -0.0015243053 -0.00099685752 0.0033541609 -17.840078 0 247900 -17.840078 -17.840078 0.0011442314 0.0021477863 0.00030822624 0.00097668162 -17.840078 0 247973 -17.840078 -17.840078 0.00071473693 0.0010399776 -3.2767264e-05 0.0011370005 -17.840078 0 Loop time of 2.41009 on 1 procs for 626 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 = -17.8395507089 -17.8400778103 -17.8400778103 Force two-norm initial, final = 0.126026 6.56883e-06 Force max component initial, final = 0.11886 4.82948e-06 Final line search alpha, max atom move = 1 4.82948e-06 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3635 | 1.3635 | 1.3635 | 0.0 | 56.57 Neigh | 0.013604 | 0.013604 | 0.013604 | 0.0 | 0.56 Comm | 0.018657 | 0.018657 | 0.018657 | 0.0 | 0.77 Output | 0.92804 | 0.92804 | 0.92804 | 0.0 | 38.51 Modify | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.04 Other | | 0.08534 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 247973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247973 -17.832938 -17.832938 8.1371746 -5.0022744 4.9483874 24.465411 -17.832938 0 248000 -17.833293 -17.833293 -3.4878591 -7.4979634 -1.4306817 -1.5349321 -17.833293 0 248100 -17.833332 -17.833332 -0.57232165 0.088437705 2.0129769 -3.8183795 -17.833332 0 248200 -17.83334 -17.83334 -0.02321655 0.012432899 -0.034567071 -0.047515478 -17.83334 0 248300 -17.83334 -17.83334 -0.060305573 -0.042131472 -0.05206509 -0.086720156 -17.83334 0 248400 -17.83334 -17.83334 0.0007088251 4.2300524e-05 -7.2805365e-05 0.0021569801 -17.83334 0 248458 -17.83334 -17.83334 0.00049756289 0.00056067818 0.0005231504 0.00040886009 -17.83334 0 Loop time of 0.995373 on 1 procs for 485 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 = -17.832938363 -17.8333399185 -17.8333399185 Force two-norm initial, final = 0.109889 4.57978e-06 Force max component initial, final = 0.103955 2.38317e-06 Final line search alpha, max atom move = 1 2.38317e-06 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91786 | 0.91786 | 0.91786 | 0.0 | 92.21 Neigh | 0.015445 | 0.015445 | 0.015445 | 0.0 | 1.55 Comm | 0.016192 | 0.016192 | 0.016192 | 0.0 | 1.63 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.02 Modify | 0.00088859 | 0.00088859 | 0.00088859 | 0.0 | 0.09 Other | | 0.0448 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 248458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248458 -17.827621 -17.827621 6.8738245 -3.3875668 4.0880983 19.920942 -17.827621 0 248500 -17.827872 -17.827872 0.15387797 0.56210557 -0.93795529 0.83748363 -17.827872 0 248600 -17.827886 -17.827886 0.12876121 -0.0039921853 0.075921947 0.31435388 -17.827886 0 248700 -17.827887 -17.827887 0.15274174 0.029714742 0.33281908 0.095691387 -17.827887 0 248800 -17.827887 -17.827887 0.031005111 0.050262447 0.058473252 -0.015720365 -17.827887 0 248900 -17.827888 -17.827888 -0.023215694 0.019307124 -0.058852769 -0.030101436 -17.827888 0 249000 -17.827888 -17.827888 -0.082655319 -0.043732888 -0.19399215 -0.010240922 -17.827888 0 249100 -17.827888 -17.827888 -0.01885622 -0.02437453 -0.0069205905 -0.025273541 -17.827888 0 249200 -17.827888 -17.827888 -0.0034785561 0.010560434 -0.011120698 -0.0098754039 -17.827888 0 249261 -17.827888 -17.827888 0.00034276365 0.00037868658 -1.6660959e-05 0.00066626532 -17.827888 0 Loop time of 2.25096 on 1 procs for 803 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 = -17.8276213647 -17.8278881553 -17.8278881553 Force two-norm initial, final = 0.0890078 3.52212e-06 Force max component initial, final = 0.0846673 2.83168e-06 Final line search alpha, max atom move = 1 2.83168e-06 Iterations, force evaluations = 803 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0903 | 2.0903 | 2.0903 | 0.0 | 92.86 Neigh | 0.011229 | 0.011229 | 0.011229 | 0.0 | 0.50 Comm | 0.030928 | 0.030928 | 0.030928 | 0.0 | 1.37 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.01 Modify | 0.0016348 | 0.0016348 | 0.0016348 | 0.0 | 0.07 Other | | 0.1167 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 249261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249261 -17.823724 -17.823724 5.3987298 -1.922834 3.3964402 14.722583 -17.823724 0 249300 -17.823861 -17.823861 -2.6975839 -2.5480601 -5.0215167 -0.52317486 -17.823861 0 249400 -17.823871 -17.823871 0.0032943291 0.021512506 -0.019630944 0.0080014247 -17.823871 0 249500 -17.823871 -17.823871 0.010152607 0.004670381 0.038021626 -0.012234185 -17.823871 0 249600 -17.823871 -17.823871 0.0056848443 0.0082374439 -0.00042357424 0.0092406634 -17.823871 0 249700 -17.823871 -17.823871 9.1303215e-05 0.00010083996 8.8923268e-05 8.4146419e-05 -17.823871 0 249707 -17.823871 -17.823871 -0.0002276274 -4.4086447e-05 -0.00085847363 0.00021967788 -17.823871 0 Loop time of 1.62601 on 1 procs for 446 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 = -17.8237241298 -17.8238708715 -17.8238708715 Force two-norm initial, final = 0.0657574 3.80973e-06 Force max component initial, final = 0.0625877 3.65006e-06 Final line search alpha, max atom move = 1 3.65006e-06 Iterations, force evaluations = 446 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.496 | 1.496 | 1.496 | 0.0 | 92.00 Neigh | 0.007246 | 0.007246 | 0.007246 | 0.0 | 0.45 Comm | 0.059105 | 0.059105 | 0.059105 | 0.0 | 3.63 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00093389 | 0.00093389 | 0.00093389 | 0.0 | 0.06 Other | | 0.06263 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 249707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249707 -17.821306 -17.821306 3.8387092 -0.74334348 2.2426907 10.01678 -17.821306 0 249800 -17.821368 -17.821368 -0.026009566 -0.028800067 -0.040771487 -0.0084571439 -17.821368 0 249900 -17.821368 -17.821368 -0.0093275567 -0.0059041867 -0.05535192 0.033273437 -17.821368 0 250000 -17.821368 -17.821368 0.015632536 -0.0023507884 0.023874587 0.025373808 -17.821368 0 250100 -17.821368 -17.821368 0.00024655349 0.00029515223 4.7536494e-05 0.00039697174 -17.821368 0 250200 -17.821368 -17.821368 0.00011391584 -0.0001334079 0.00010000781 0.00037514762 -17.821368 0 250227 -17.821368 -17.821368 -0.00011874084 -0.00010084827 -0.00017273464 -8.2639594e-05 -17.821368 0 Loop time of 1.09916 on 1 procs for 520 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 = -17.821305644 -17.8213677518 -17.8213677518 Force two-norm initial, final = 0.0443394 9.24967e-07 Force max component initial, final = 0.0425904 7.34538e-07 Final line search alpha, max atom move = 1 7.34538e-07 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0326 | 1.0326 | 1.0326 | 0.0 | 93.94 Neigh | 0.0047357 | 0.0047357 | 0.0047357 | 0.0 | 0.43 Comm | 0.015284 | 0.015284 | 0.015284 | 0.0 | 1.39 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00082016 | 0.00082016 | 0.00082016 | 0.0 | 0.07 Other | | 0.04563 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 250227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250227 -17.820418 -17.820418 0.0075136661 -1.1599649 -0.85815404 2.0406599 -17.820418 0 250300 -17.820422 -17.820422 -0.06693386 -0.04030203 -0.024051578 -0.13644797 -17.820422 0 250400 -17.820422 -17.820422 -0.0043811276 -0.0040503161 -0.0056604208 -0.003432646 -17.820422 0 250500 -17.820422 -17.820422 0.00098011539 0.0012386533 0.0019044788 -0.00020278589 -17.820422 0 250578 -17.820422 -17.820422 -6.2877703e-05 -0.00012034262 -7.3999756e-05 5.7092657e-06 -17.820422 0 Loop time of 0.781807 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 = -17.8204176839 -17.82042234 -17.82042234 Force two-norm initial, final = 0.0108524 7.55652e-07 Force max component initial, final = 0.00867783 5.1176e-07 Final line search alpha, max atom move = 1 5.1176e-07 Iterations, force evaluations = 351 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73416 | 0.73416 | 0.73416 | 0.0 | 93.91 Neigh | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.09 Comm | 0.011369 | 0.011369 | 0.011369 | 0.0 | 1.45 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.09 Other | | 0.03475 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250578 -17.821036 -17.821036 -0.4055821 0.54526609 0.40012442 -2.1621368 -17.821036 0 250600 -17.821039 -17.821039 -0.085800891 -0.054816294 -0.20431837 0.00173199 -17.821039 0 250700 -17.821039 -17.821039 -0.0029983866 -0.013201949 0.042535954 -0.038329165 -17.821039 0 250800 -17.821039 -17.821039 0.040519826 0.030044135 0.096964274 -0.0054489326 -17.821039 0 250900 -17.821039 -17.821039 -0.0032703243 0.010112287 0.0023561333 -0.022279393 -17.821039 0 251000 -17.821039 -17.821039 -0.00080723551 0.000350314 -0.0013296484 -0.0014423722 -17.821039 0 251100 -17.821039 -17.821039 -0.002335792 -0.0008173928 -0.0032498786 -0.0029401047 -17.821039 0 251200 -17.821039 -17.821039 -0.00028785291 -0.00016258577 -0.00042566737 -0.00027530561 -17.821039 0 251295 -17.821039 -17.821039 1.2556211e-06 1.9011726e-06 1.2668694e-06 5.9882121e-07 -17.821039 0 Loop time of 1.72587 on 1 procs for 717 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8210360791 -17.821039444 -17.821039444 Force two-norm initial, final = 0.00978021 1.11706e-07 Force max component initial, final = 0.00919446 2.0328e-08 Final line search alpha, max atom move = 0.5 1.0164e-08 Iterations, force evaluations = 717 1433 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.619 | 1.619 | 1.619 | 0.0 | 93.81 Neigh | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.04 Comm | 0.022043 | 0.022043 | 0.022043 | 0.0 | 1.28 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.02 Modify | 0.001298 | 0.001298 | 0.001298 | 0.0 | 0.08 Other | | 0.08257 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251295 -17.823104 -17.823104 -2.6049321 1.2908748 -1.4478472 -7.6578239 -17.823104 0 251300 -17.823131 -17.823131 2.4592251 4.2879357 4.7009351 -1.6111956 -17.823131 0 251400 -17.823146 -17.823146 0.065786817 -0.11629271 0.12484748 0.18880568 -17.823146 0 251500 -17.823146 -17.823146 0.039961819 0.067538302 0.0080230268 0.044324129 -17.823146 0 251600 -17.823146 -17.823146 0.0087267227 -0.0088777622 0.024618736 0.010439194 -17.823146 0 251700 -17.823146 -17.823146 -0.0036620709 -0.003076782 -0.0094426824 0.0015332518 -17.823146 0 251800 -17.823146 -17.823146 -0.0025525545 -0.0052600449 1.3621046e-05 -0.0024112398 -17.823146 0 251900 -17.823146 -17.823146 -0.0038333904 -0.0022335036 -0.0050022085 -0.0042644593 -17.823146 0 251998 -17.823146 -17.823146 1.9704611e-05 1.1074573e-05 2.9838318e-05 1.8200942e-05 -17.823146 0 Loop time of 1.68107 on 1 procs for 703 steps with 116 atoms 93.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8231036494 -17.8231463509 -17.8231463509 Force two-norm initial, final = 0.0341183 1.03659e-06 Force max component initial, final = 0.0325643 2.50928e-07 Final line search alpha, max atom move = 0.5 1.25464e-07 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5815 | 1.5815 | 1.5815 | 0.0 | 94.08 Neigh | 0.0041909 | 0.0041909 | 0.0041909 | 0.0 | 0.25 Comm | 0.024376 | 0.024376 | 0.024376 | 0.0 | 1.45 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.0013504 | 0.0013504 | 0.0013504 | 0.0 | 0.08 Other | | 0.06931 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 251998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251998 -17.826598 -17.826598 -4.7143212 1.661876 -2.929231 -12.875609 -17.826598 0 252000 -17.826604 -17.826604 -1.1452957 -1.5239093 -1.5228132 -0.3891646 -17.826604 0 252100 -17.826721 -17.826721 0.0028390103 -0.15429857 0.15414789 0.0086677164 -17.826721 0 252200 -17.826721 -17.826721 -0.00157518 -0.0017509524 -0.0013820313 -0.0015925564 -17.826721 0 252285 -17.826721 -17.826721 -0.00020113964 -0.0009052705 -0.00085238148 0.0011542331 -17.826721 0 Loop time of 0.715055 on 1 procs for 287 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.82659787 -17.8267208959 -17.8267208959 Force two-norm initial, final = 0.0574753 7.87876e-06 Force max component initial, final = 0.0547473 4.90782e-06 Final line search alpha, max atom move = 1 4.90782e-06 Iterations, force evaluations = 287 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67155 | 0.67155 | 0.67155 | 0.0 | 93.92 Neigh | 0.00773 | 0.00773 | 0.00773 | 0.0 | 1.08 Comm | 0.0093474 | 0.0093474 | 0.0093474 | 0.0 | 1.31 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.02 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.06 Other | | 0.02582 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252285 -17.831515 -17.831515 -5.9600927 2.9709683 -3.4499277 -17.401319 -17.831515 0 252300 -17.831705 -17.831705 0.1908354 4.0525328 -0.98994649 -2.4900801 -17.831705 0 252400 -17.831732 -17.831732 0.41249246 0.66938904 0.3141219 0.25396645 -17.831732 0 252500 -17.831739 -17.831739 -0.25314658 -0.24533396 -0.62725111 0.11314532 -17.831739 0 252600 -17.831741 -17.831741 0.010140835 -0.0060361987 0.2497525 -0.21329379 -17.831741 0 252700 -17.831744 -17.831744 0.091916684 -0.0063529126 0.15365951 0.12844346 -17.831744 0 252800 -17.831745 -17.831745 0.014243799 0.039067987 -0.017184144 0.020847556 -17.831745 0 252900 -17.831745 -17.831745 -0.020871314 -0.011046366 -0.022707802 -0.028859775 -17.831745 0 253000 -17.831745 -17.831745 -0.014035221 0.038863403 -0.044110123 -0.036858944 -17.831745 0 253100 -17.831745 -17.831745 -0.0044842293 -0.0048932195 -3.4598925e-05 -0.0085248693 -17.831745 0 253126 -17.831745 -17.831745 -8.0601219e-05 -8.5659889e-05 1.2397601e-05 -0.00016854137 -17.831745 0 Loop time of 2.52157 on 1 procs for 841 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 = -17.8315151481 -17.8317446022 -17.8317446022 Force two-norm initial, final = 0.0776768 1.55326e-06 Force max component initial, final = 0.0739781 7.16534e-07 Final line search alpha, max atom move = 1 7.16534e-07 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3613 | 2.3613 | 2.3613 | 0.0 | 93.64 Neigh | 0.0082197 | 0.0082197 | 0.0082197 | 0.0 | 0.33 Comm | 0.030269 | 0.030269 | 0.030269 | 0.0 | 1.20 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.01 Modify | 0.002372 | 0.002372 | 0.002372 | 0.0 | 0.09 Other | | 0.1191 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 18 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253126 -17.837783 -17.837783 -6.2565384 5.3222484 -3.8398946 -20.251969 -17.837783 0 253200 -17.838105 -17.838105 -0.16921515 -1.9425651 1.2812232 0.15369643 -17.838105 0 253300 -17.838116 -17.838116 0.021717484 0.037192358 0.018955362 0.0090047334 -17.838116 0 253400 -17.838116 -17.838116 -0.0023929651 0.032781409 0.052221852 -0.092182156 -17.838116 0 253500 -17.838116 -17.838116 -0.016792129 -0.025265729 -0.019788754 -0.0053219059 -17.838116 0 253600 -17.838116 -17.838116 -0.0011963176 -0.0080215358 -0.0048129149 0.0092454979 -17.838116 0 253700 -17.838116 -17.838116 0.0037681063 0.0011074 0.0022664691 0.0079304499 -17.838116 0 253800 -17.838116 -17.838116 0.005123214 0.0078009596 0.0054968271 0.0020718553 -17.838116 0 253870 -17.838116 -17.838116 1.4775705e-05 -0.00010440372 0.00039379688 -0.00024506605 -17.838116 0 Loop time of 2.0062 on 1 procs for 744 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 = -17.8377826606 -17.8381160831 -17.8381160831 Force two-norm initial, final = 0.0919898 2.59218e-06 Force max component initial, final = 0.0860784 1.67346e-06 Final line search alpha, max atom move = 1 1.67346e-06 Iterations, force evaluations = 744 1483 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8721 | 1.8721 | 1.8721 | 0.0 | 93.32 Neigh | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.74 Comm | 0.02396 | 0.02396 | 0.02396 | 0.0 | 1.19 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.06 Other | | 0.0938 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 253870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253870 -17.845055 -17.845055 -7.6371813 4.736512 -4.387939 -23.260117 -17.845055 0 253900 -17.845466 -17.845466 0.11765633 0.13219787 0.16839783 0.052373305 -17.845466 0 254000 -17.845507 -17.845507 -0.079736189 -0.14370127 0.28632222 -0.38182952 -17.845507 0 254100 -17.845509 -17.845509 0.11707252 -0.063641088 0.31433961 0.10051903 -17.845509 0 254200 -17.845511 -17.845511 -0.53504621 -0.46000887 -0.2243004 -0.92082937 -17.845511 0 254300 -17.845513 -17.845513 0.032009904 -0.030643725 0.24699808 -0.12032464 -17.845513 0 254400 -17.845513 -17.845513 -0.096007803 -0.10929693 -0.076707546 -0.10201894 -17.845513 0 254500 -17.845513 -17.845513 0.0046650126 0.023322124 0.0074374005 -0.016764487 -17.845513 0 254600 -17.845513 -17.845513 0.00073853096 -0.00073133698 0.00039118529 0.0025557446 -17.845513 0 254700 -17.845513 -17.845513 -4.853797e-05 1.744917e-05 -1.5010713e-05 -0.00014805237 -17.845513 0 254800 -17.845513 -17.845513 1.0881206e-05 -0.00016290534 0.00011658518 7.8963778e-05 -17.845513 0 254836 -17.845513 -17.845513 6.9798097e-07 7.3887706e-06 -6.9749312e-06 1.6801036e-06 -17.845513 0 Loop time of 2.78749 on 1 procs for 966 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8450546977 -17.8455134651 -17.8455134651 Force two-norm initial, final = 0.104334 4.64474e-08 Force max component initial, final = 0.0988411 3.13859e-08 Final line search alpha, max atom move = 1 3.13859e-08 Iterations, force evaluations = 966 1931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6105 | 2.6105 | 2.6105 | 0.0 | 93.65 Neigh | 0.019279 | 0.019279 | 0.019279 | 0.0 | 0.69 Comm | 0.032572 | 0.032572 | 0.032572 | 0.0 | 1.17 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.01 Modify | 0.0017266 | 0.0017266 | 0.0017266 | 0.0 | 0.06 Other | | 0.123 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 44 Dangerous builds = 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 : 254836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254836 -17.852956 -17.852956 -8.8371706 5.2441712 -6.2117787 -25.543904 -17.852956 0 254900 -17.853456 -17.853456 -0.71487263 -1.563378 0.69738122 -1.2786211 -17.853456 0 255000 -17.853479 -17.853479 0.037544712 0.010939714 0.17799256 -0.076298135 -17.853479 0 255100 -17.85348 -17.85348 2.2366961e-05 -0.096724776 0.040988679 0.055803198 -17.85348 0 255200 -17.85348 -17.85348 0.014811692 -0.035640871 0.060125333 0.019950614 -17.85348 0 255300 -17.85348 -17.85348 0.004180555 -0.010199496 0.015504585 0.0072365762 -17.85348 0 255400 -17.85348 -17.85348 0.001697115 0.0016016536 -0.0048096249 0.0082993162 -17.85348 0 255500 -17.85348 -17.85348 0.0010460029 0.0015722042 0.0036915652 -0.0021257607 -17.85348 0 255600 -17.85348 -17.85348 -0.010047258 -0.00031854468 -0.024908897 -0.0049143321 -17.85348 0 255700 -17.85348 -17.85348 -0.0016214141 -0.0024609474 -0.00065127938 -0.0017520155 -17.85348 0 255800 -17.85348 -17.85348 -1.2401615e-05 4.0877232e-05 -4.8403439e-05 -2.9678639e-05 -17.85348 0 255898 -17.85348 -17.85348 5.6478113e-08 2.3753667e-06 -5.6686618e-06 3.4627294e-06 -17.85348 0 Loop time of 2.52071 on 1 procs for 1062 steps with 116 atoms 96.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8529563853 -17.8534800676 -17.8534800676 Force two-norm initial, final = 0.115685 8.0105e-08 Force max component initial, final = 0.108513 2.40756e-08 Final line search alpha, max atom move = 0.5 1.20378e-08 Iterations, force evaluations = 1062 2121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3036 | 2.3036 | 2.3036 | 0.0 | 91.38 Neigh | 0.04549 | 0.04549 | 0.04549 | 0.0 | 1.80 Comm | 0.038786 | 0.038786 | 0.038786 | 0.0 | 1.54 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.01 Modify | 0.0022597 | 0.0022597 | 0.0022597 | 0.0 | 0.09 Other | | 0.1303 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 51 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 : 255898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255898 -17.860517 -17.860517 -8.6450378 4.9672842 -6.8177386 -24.084659 -17.860517 0 255900 -17.860541 -17.860541 -2.2163628 -2.9268875 -2.9638855 -0.75831531 -17.860541 0 256000 -17.860982 -17.860982 -0.16133905 -0.6747274 -0.16513791 0.35584815 -17.860982 0 256100 -17.860986 -17.860986 -0.0039254913 0.13104647 -0.056286759 -0.086536187 -17.860986 0 256200 -17.860988 -17.860988 0.19761139 0.22671483 0.055166783 0.31095255 -17.860988 0 256300 -17.860989 -17.860989 0.0020947549 0.0025304624 0.0068511321 -0.0030973299 -17.860989 0 256400 -17.860989 -17.860989 -0.0014076493 -0.0014526294 -0.0016987731 -0.0010715455 -17.860989 0 256500 -17.860989 -17.860989 -6.6476243e-05 -0.00030821738 -5.5975397e-05 0.00016476405 -17.860989 0 256594 -17.860989 -17.860989 1.3006518e-05 3.1167451e-05 -2.0997058e-06 9.9518077e-06 -17.860989 0 Loop time of 1.71539 on 1 procs for 696 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 = -17.8605170354 -17.8609888279 -17.8609888279 Force two-norm initial, final = 0.110098 1.40729e-07 Force max component initial, final = 0.102283 1.32302e-07 Final line search alpha, max atom move = 1 1.32302e-07 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6015 | 1.6015 | 1.6015 | 0.0 | 93.36 Neigh | 0.013272 | 0.013272 | 0.013272 | 0.0 | 0.77 Comm | 0.02519 | 0.02519 | 0.02519 | 0.0 | 1.47 Output | 0.00026035 | 0.00026035 | 0.00026035 | 0.0 | 0.02 Modify | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.07 Other | | 0.07386 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 256594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256594 -17.866457 -17.866457 -6.3130021 6.4925561 -7.0265069 -18.405055 -17.866457 0 256600 -17.866636 -17.866636 -5.9007616 -5.043664 -9.8886041 -2.7700166 -17.866636 0 256700 -17.866733 -17.866733 -0.12366412 -0.18329532 -0.17048975 -0.017207292 -17.866733 0 256800 -17.866734 -17.866734 -0.01124582 -0.024255642 0.074989886 -0.084471704 -17.866734 0 256900 -17.866735 -17.866735 -0.047964881 -0.043819389 -0.13230434 0.032229083 -17.866735 0 257000 -17.866735 -17.866735 0.020373166 0.0059621918 -0.016256176 0.071413482 -17.866735 0 257100 -17.866735 -17.866735 -0.0041865112 0.012878403 0.017269517 -0.042707454 -17.866735 0 257182 -17.866735 -17.866735 0.0010632803 0.00092902907 0.00082515967 0.0014356522 -17.866735 0 Loop time of 1.46839 on 1 procs for 588 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 = -17.8664568582 -17.8667354503 -17.8667354503 Force two-norm initial, final = 0.089329 8.42946e-06 Force max component initial, final = 0.0781396 6.0955e-06 Final line search alpha, max atom move = 1 6.0955e-06 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3281 | 1.3281 | 1.3281 | 0.0 | 90.45 Neigh | 0.035437 | 0.035437 | 0.035437 | 0.0 | 2.41 Comm | 0.045259 | 0.045259 | 0.045259 | 0.0 | 3.08 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0011294 | 0.0011294 | 0.0011294 | 0.0 | 0.08 Other | | 0.05826 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 257182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257182 -17.869054 -17.869054 -3.3306472 6.5803921 -7.6503927 -8.9219408 -17.869054 0 257200 -17.869105 -17.869105 -0.36864458 -0.71252363 -0.036270415 -0.3571397 -17.869105 0 257300 -17.869116 -17.869116 0.050704772 -0.10225881 0.24023332 0.014139799 -17.869116 0 257400 -17.869116 -17.869116 0.0021767181 0.0049719857 -0.0048108511 0.0063690196 -17.869116 0 257500 -17.869116 -17.869116 0.0023397263 -4.7239957e-05 0.0091847399 -0.0021183211 -17.869116 0 257600 -17.869116 -17.869116 0.0008154612 0.00088704824 0.00076837415 0.0007909612 -17.869116 0 257700 -17.869116 -17.869116 -0.00032339054 -0.0027403508 -0.00055257103 0.0023227502 -17.869116 0 257736 -17.869116 -17.869116 0.00011643259 -0.00018233231 0.00052709044 4.5396521e-06 -17.869116 0 Loop time of 1.18976 on 1 procs for 554 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8690543103 -17.869116217 -17.869116217 Force two-norm initial, final = 0.0575647 2.95925e-06 Force max component initial, final = 0.0378707 2.23745e-06 Final line search alpha, max atom move = 1 2.23745e-06 Iterations, force evaluations = 554 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1108 | 1.1108 | 1.1108 | 0.0 | 93.36 Neigh | 0.0056643 | 0.0056643 | 0.0056643 | 0.0 | 0.48 Comm | 0.018583 | 0.018583 | 0.018583 | 0.0 | 1.56 Output | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.02 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.09 Other | | 0.05338 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 257736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257736 -17.866829 -17.866829 2.7590133 6.6819046 -5.5810745 7.1762097 -17.866829 0 257800 -17.86687 -17.86687 -0.018320871 -0.15711168 0.0030239704 0.0991251 -17.86687 0 257900 -17.86687 -17.86687 0.054328899 0.10236237 0.064451056 -0.0038267259 -17.86687 0 258000 -17.86687 -17.86687 0.0037885833 0.025712545 -0.00011012421 -0.014236671 -17.86687 0 258100 -17.86687 -17.86687 -0.0024641167 -0.0073444974 0.0038858691 -0.0039337218 -17.86687 0 258200 -17.86687 -17.86687 -0.0015469827 0.0024421662 -0.0053020363 -0.0017810779 -17.86687 0 258300 -17.86687 -17.86687 0.00041407125 -0.0018292165 0.0020264879 0.0010449423 -17.86687 0 258339 -17.86687 -17.86687 0.00014034989 0.00028613327 7.6164335e-06 0.00012729997 -17.86687 0 Loop time of 1.3827 on 1 procs for 603 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 = -17.8668288106 -17.8668703282 -17.8668703282 Force two-norm initial, final = 0.048245 1.33188e-06 Force max component initial, final = 0.0304574 1.21438e-06 Final line search alpha, max atom move = 1 1.21438e-06 Iterations, force evaluations = 603 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2933 | 1.2933 | 1.2933 | 0.0 | 93.54 Neigh | 0.0018668 | 0.0018668 | 0.0018668 | 0.0 | 0.14 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 1.58 Output | 0.00021315 | 0.00021315 | 0.00021315 | 0.0 | 0.02 Modify | 0.0012512 | 0.0012512 | 0.0012512 | 0.0 | 0.09 Other | | 0.06416 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 258339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258339 -17.859623 -17.859623 8.581805 5.976298 -4.2200927 23.98921 -17.859623 0 258400 -17.860019 -17.860019 0.11455186 0.19301085 0.21359002 -0.062945288 -17.860019 0 258500 -17.860036 -17.860036 -0.0042310306 0.09952012 -0.090278144 -0.021935067 -17.860036 0 258600 -17.860036 -17.860036 0.0044249917 -0.051982594 0.058523436 0.0067341329 -17.860036 0 258700 -17.860036 -17.860036 0.00092254065 0.0012531199 0.0010387647 0.00047573737 -17.860036 0 258800 -17.860036 -17.860036 0.00010954459 0.00010823847 6.7361468e-05 0.00015303382 -17.860036 0 258887 -17.860036 -17.860036 -6.4702102e-05 -0.00011786367 -7.1137586e-05 -5.1050454e-06 -17.860036 0 Loop time of 1.18124 on 1 procs for 548 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 = -17.8596230161 -17.86003572 -17.86003572 Force two-norm initial, final = 0.108263 6.0765e-07 Force max component initial, final = 0.101824 5.00398e-07 Final line search alpha, max atom move = 1 5.00398e-07 Iterations, force evaluations = 548 1095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0956 | 1.0956 | 1.0956 | 0.0 | 92.75 Neigh | 0.018726 | 0.018726 | 0.018726 | 0.0 | 1.59 Comm | 0.017631 | 0.017631 | 0.017631 | 0.0 | 1.49 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.07 Other | | 0.04831 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 258887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 258887 -17.848619 -17.848619 13.093874 3.2312694 -2.3696476 38.420001 -17.848619 0 258900 -17.849421 -17.849421 -0.76598087 -0.22768282 -1.2517218 -0.818538 -17.849421 0 259000 -17.849604 -17.849604 -0.00053579637 -0.23026764 -0.11495742 0.34361767 -17.849604 0 259100 -17.849615 -17.849615 -0.0028217992 0.020978754 0.080745731 -0.11018988 -17.849615 0 259200 -17.849615 -17.849615 0.00089181066 0.0013508299 -0.00062681037 0.0019514125 -17.849615 0 259300 -17.849615 -17.849615 -0.00024245694 -0.00011495523 -0.00014836413 -0.00046405147 -17.849615 0 259400 -17.849615 -17.849615 -3.772666e-05 4.5233455e-05 8.3522024e-05 -0.00024193546 -17.849615 0 259468 -17.849615 -17.849615 -0.00051961727 -0.00088128041 -0.00077618235 9.8610945e-05 -17.849615 0 Loop time of 1.31143 on 1 procs for 581 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 = -17.8486189269 -17.8496150798 -17.8496150798 Force two-norm initial, final = 0.166959 5.02228e-06 Force max component initial, final = 0.163118 3.74336e-06 Final line search alpha, max atom move = 1 3.74336e-06 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2079 | 1.2079 | 1.2079 | 0.0 | 92.11 Neigh | 0.024992 | 0.024992 | 0.024992 | 0.0 | 1.91 Comm | 0.020044 | 0.020044 | 0.020044 | 0.0 | 1.53 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.03 Modify | 0.0010247 | 0.0010247 | 0.0010247 | 0.0 | 0.08 Other | | 0.05709 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 259468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259468 -17.835764 -17.835764 16.402293 2.188602 -0.82331561 47.841593 -17.835764 0 259500 -17.837086 -17.837086 0.80899696 0.36379292 3.1183353 -1.0551374 -17.837086 0 259600 -17.837229 -17.837229 0.063950211 0.044736173 0.068946959 0.0781675 -17.837229 0 259700 -17.837235 -17.837235 0.067351206 0.025359556 0.13405649 0.04263757 -17.837235 0 259800 -17.837235 -17.837235 -0.046333213 0.045703017 -0.078228969 -0.10647369 -17.837235 0 259900 -17.837235 -17.837235 0.030040183 0.030347356 0.0042838427 0.05548935 -17.837235 0 260000 -17.837235 -17.837235 -0.001210929 -0.004799626 -0.0022097422 0.0033765813 -17.837235 0 260100 -17.837235 -17.837235 -0.00077055274 -0.00047140427 -0.0012611296 -0.00057912431 -17.837235 0 260143 -17.837235 -17.837235 0.00017708035 0.00029913664 0.00014070384 9.1400572e-05 -17.837235 0 Loop time of 1.58353 on 1 procs for 675 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8357637999 -17.8372348918 -17.8372348918 Force two-norm initial, final = 0.207042 1.54562e-06 Force max component initial, final = 0.203198 1.27129e-06 Final line search alpha, max atom move = 1 1.27129e-06 Iterations, force evaluations = 675 1349 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4597 | 1.4597 | 1.4597 | 0.0 | 92.18 Neigh | 0.035342 | 0.035342 | 0.035342 | 0.0 | 2.23 Comm | 0.022845 | 0.022845 | 0.022845 | 0.0 | 1.44 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0011482 | 0.0011482 | 0.0011482 | 0.0 | 0.07 Other | | 0.06427 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 260143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260143 -17.822783 -17.822783 18.043415 1.65219 0.82012974 51.657924 -17.822783 0 260200 -17.824389 -17.824389 -0.31348843 -0.66965585 0.93339024 -1.2041997 -17.824389 0 260300 -17.824443 -17.824443 0.010871929 -0.0019604548 0.029099423 0.0054768191 -17.824443 0 260400 -17.824444 -17.824444 0.013938901 0.029908681 0.012873703 -0.00096568036 -17.824444 0 260500 -17.824444 -17.824444 0.0327643 -0.0091004354 0.015766692 0.091626644 -17.824444 0 260600 -17.824444 -17.824444 0.014432774 -0.0046223244 0.036345717 0.01157493 -17.824444 0 260700 -17.824444 -17.824444 6.3047184e-05 0.00071672331 -0.0026129607 0.002085379 -17.824444 0 260800 -17.824444 -17.824444 -0.00028633062 2.901197e-05 -0.00038335133 -0.00050465249 -17.824444 0 260900 -17.824444 -17.824444 -4.8421528e-05 -6.6532522e-05 -7.8846157e-05 1.1409451e-07 -17.824444 0 260909 -17.824444 -17.824444 4.6179913e-06 5.2117456e-05 1.5321531e-05 -5.3585013e-05 -17.824444 0 Loop time of 1.89128 on 1 procs for 766 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 = -17.8227833205 -17.8244438474 -17.8244438474 Force two-norm initial, final = 0.223432 3.27534e-07 Force max component initial, final = 0.219515 2.27694e-07 Final line search alpha, max atom move = 1 2.27694e-07 Iterations, force evaluations = 766 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.758 | 1.758 | 1.758 | 0.0 | 92.95 Neigh | 0.029352 | 0.029352 | 0.029352 | 0.0 | 1.55 Comm | 0.026275 | 0.026275 | 0.026275 | 0.0 | 1.39 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0012972 | 0.0012972 | 0.0012972 | 0.0 | 0.07 Other | | 0.07616 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260909 -17.810683 -17.810683 17.059685 -0.015719014 0.62378201 50.570991 -17.810683 0 261000 -17.812234 -17.812234 -0.053910636 -0.070955553 0.14297919 -0.23375555 -17.812234 0 261100 -17.812247 -17.812247 0.080335072 0.043086248 0.058152504 0.13976646 -17.812247 0 261200 -17.812248 -17.812248 0.1271224 0.052515972 0.1498332 0.17901801 -17.812248 0 261300 -17.812248 -17.812248 -0.00072277337 -0.00061880418 -0.00055029735 -0.00099921857 -17.812248 0 261400 -17.812248 -17.812248 -0.00014214208 0.0004768512 -8.1535553e-05 -0.00082174188 -17.812248 0 261500 -17.812248 -17.812248 1.1030165e-05 1.0709795e-05 2.5929006e-05 -3.5483056e-06 -17.812248 0 261596 -17.812248 -17.812248 4.8394944e-07 9.5020658e-07 1.1957744e-06 -6.9413271e-07 -17.812248 0 Loop time of 1.48674 on 1 procs for 687 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 = -17.8106834647 -17.8122476926 -17.8122476926 Force two-norm initial, final = 0.21862 8.15739e-09 Force max component initial, final = 0.215017 5.08671e-09 Final line search alpha, max atom move = 1 5.08671e-09 Iterations, force evaluations = 687 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3769 | 1.3769 | 1.3769 | 0.0 | 92.61 Neigh | 0.024526 | 0.024526 | 0.024526 | 0.0 | 1.65 Comm | 0.022491 | 0.022491 | 0.022491 | 0.0 | 1.51 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0010283 | 0.0010283 | 0.0010283 | 0.0 | 0.07 Other | | 0.06159 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 57 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 : 261596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261596 -17.799904 -17.799904 15.580942 -2.1249958 1.2500098 47.617813 -17.799904 0 261600 -17.800056 -17.800056 -18.80332 -31.262803 -33.672995 8.5258371 -17.800056 0 261700 -17.801242 -17.801242 -0.47645633 -0.25146343 0.32788617 -1.5057917 -17.801242 0 261800 -17.801253 -17.801253 -0.0089194826 -0.0010048659 0.037612807 -0.063366389 -17.801253 0 261900 -17.801254 -17.801254 -0.0010736263 0.020910122 -0.01803845 -0.0060925507 -17.801254 0 262000 -17.801254 -17.801254 0.00094290243 0.0082076629 -0.0013612948 -0.0040176608 -17.801254 0 262100 -17.801254 -17.801254 -0.00022376411 -0.0029921645 0.0044881385 -0.0021672663 -17.801254 0 262200 -17.801254 -17.801254 -0.0008932895 -0.0013973948 -0.00069349727 -0.00058897647 -17.801254 0 262300 -17.801254 -17.801254 5.8494619e-05 0.0037910437 -0.0041534474 0.00053788762 -17.801254 0 262370 -17.801254 -17.801254 -0.00035309835 -0.0003195326 -0.00033345447 -0.00040630799 -17.801254 0 Loop time of 1.74332 on 1 procs for 774 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 = -17.7999035303 -17.8012536239 -17.8012536239 Force two-norm initial, final = 0.206013 2.7731e-06 Force max component initial, final = 0.202573 1.72844e-06 Final line search alpha, max atom move = 1 1.72844e-06 Iterations, force evaluations = 774 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6054 | 1.6054 | 1.6054 | 0.0 | 92.09 Neigh | 0.03149 | 0.03149 | 0.03149 | 0.0 | 1.81 Comm | 0.02803 | 0.02803 | 0.02803 | 0.0 | 1.61 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0014195 | 0.0014195 | 0.0014195 | 0.0 | 0.08 Other | | 0.07677 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 262370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262370 -17.790658 -17.790658 13.280918 -2.3331362 0.82580594 41.350083 -17.790658 0 262400 -17.791591 -17.791591 0.013028795 -0.1180496 0.2741824 -0.11704642 -17.791591 0 262500 -17.791694 -17.791694 -0.024493781 -0.058422355 0.0068348121 -0.021893799 -17.791694 0 262600 -17.791701 -17.791701 0.0091318776 0.010534796 0.041154076 -0.024293239 -17.791701 0 262700 -17.791701 -17.791701 -0.026828877 -0.033529946 -0.030980418 -0.015976267 -17.791701 0 262800 -17.791701 -17.791701 -0.04354291 -0.058179179 -0.029495718 -0.042953832 -17.791701 0 262900 -17.791701 -17.791701 -0.00048107538 -0.0025202872 0.0022601943 -0.0011831332 -17.791701 0 263000 -17.791701 -17.791701 0.00020640051 -7.2755002e-06 0.00043000368 0.00019647336 -17.791701 0 263013 -17.791701 -17.791701 -5.6950406e-05 5.2567969e-06 -0.00015914536 -1.6962659e-05 -17.791701 0 Loop time of 2.45396 on 1 procs for 643 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7906584412 -17.7917010348 -17.7917010348 Force two-norm initial, final = 0.179087 6.93978e-07 Force max component initial, final = 0.176002 6.77666e-07 Final line search alpha, max atom move = 1 6.77666e-07 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3062 | 2.3062 | 2.3062 | 0.0 | 93.98 Neigh | 0.027251 | 0.027251 | 0.027251 | 0.0 | 1.11 Comm | 0.030276 | 0.030276 | 0.030276 | 0.0 | 1.23 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.01 Modify | 0.001133 | 0.001133 | 0.001133 | 0.0 | 0.05 Other | | 0.08881 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 263013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263013 -17.782823 -17.782823 11.268569 -2.4253611 0.77770121 35.453368 -17.782823 0 263100 -17.783581 -17.783581 0.097456243 0.0582492 0.24542817 -0.011308637 -17.783581 0 263200 -17.783593 -17.783593 0.097121249 0.051112456 0.099949944 0.14030135 -17.783593 0 263300 -17.783594 -17.783594 -0.053993372 -0.045388585 -0.018753102 -0.097838428 -17.783594 0 263400 -17.783594 -17.783594 0.023854688 0.01079372 0.066403006 -0.0056326635 -17.783594 0 263500 -17.783594 -17.783594 0.0036900693 -0.0010097485 -0.0036596571 0.015739613 -17.783594 0 263600 -17.783594 -17.783594 -0.0073904528 -0.013921602 -0.014599661 0.0063499042 -17.783594 0 263700 -17.783594 -17.783594 -0.0079912799 -0.005928024 -0.0087667087 -0.0092791071 -17.783594 0 263742 -17.783594 -17.783594 1.7899411e-06 -4.0109006e-05 3.0903338e-05 1.4575492e-05 -17.783594 0 Loop time of 2.31875 on 1 procs for 729 steps with 116 atoms 72.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7828228494 -17.7835939153 -17.7835939153 Force two-norm initial, final = 0.153679 9.95484e-07 Force max component initial, final = 0.150974 1.9507e-07 Final line search alpha, max atom move = 0.5 9.75352e-08 Iterations, force evaluations = 729 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1362 | 2.1362 | 2.1362 | 0.0 | 92.13 Neigh | 0.01621 | 0.01621 | 0.01621 | 0.0 | 0.70 Comm | 0.040939 | 0.040939 | 0.040939 | 0.0 | 1.77 Output | 0.0002358 | 0.0002358 | 0.0002358 | 0.0 | 0.01 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.06 Other | | 0.1237 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 263742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263742 -17.776425 -17.776425 8.4781899 -2.9259864 0.18704773 28.173508 -17.776425 0 263800 -17.776916 -17.776916 -0.15346699 -0.18517404 -0.072470282 -0.20275663 -17.776916 0 263900 -17.77693 -17.77693 0.13571511 0.49033104 -0.11277101 0.029585292 -17.77693 0 264000 -17.776932 -17.776932 0.035069902 0.20124914 0.010799618 -0.10683905 -17.776932 0 264100 -17.776934 -17.776934 0.55930851 0.74557824 0.26823476 0.66411254 -17.776934 0 264200 -17.776934 -17.776934 0.032605436 0.003186326 0.015948182 0.078681801 -17.776934 0 264300 -17.776935 -17.776935 0.081900288 0.15064153 0.1279998 -0.032940459 -17.776935 0 264400 -17.776935 -17.776935 0.032135966 -0.042948136 0.068636118 0.070719916 -17.776935 0 264500 -17.776935 -17.776935 -0.0037099125 0.017556819 0.01727162 -0.045958177 -17.776935 0 264600 -17.776935 -17.776935 0.00088783907 -0.0020344136 0.0038000135 0.00089791729 -17.776935 0 264700 -17.776935 -17.776935 0.00023019546 0.00034828429 -6.1039178e-05 0.00040334128 -17.776935 0 264732 -17.776935 -17.776935 -9.6292925e-06 -1.8198799e-05 6.9148642e-05 -7.9837721e-05 -17.776935 0 Loop time of 2.70194 on 1 procs for 990 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 = -17.7764246957 -17.7769347784 -17.7769347784 Force two-norm initial, final = 0.122577 4.69191e-07 Force max component initial, final = 0.120023 3.40115e-07 Final line search alpha, max atom move = 1 3.40115e-07 Iterations, force evaluations = 990 1979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5196 | 2.5196 | 2.5196 | 0.0 | 93.25 Neigh | 0.013352 | 0.013352 | 0.013352 | 0.0 | 0.49 Comm | 0.03319 | 0.03319 | 0.03319 | 0.0 | 1.23 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0020456 | 0.0020456 | 0.0020456 | 0.0 | 0.08 Other | | 0.1334 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 264732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264732 -17.771381 -17.771381 7.2546642 -1.9725152 0.52241317 23.214094 -17.771381 0 264800 -17.77171 -17.77171 -0.086660644 -0.023202762 -0.036647078 -0.20013209 -17.77171 0 264900 -17.771719 -17.771719 0.014080288 0.036591989 0.027302508 -0.021653634 -17.771719 0 265000 -17.771719 -17.771719 0.0013789257 0.010575412 -0.025912118 0.019473483 -17.771719 0 265095 -17.771719 -17.771719 0.00016930572 -0.00016092435 0.0016180542 -0.00094921269 -17.771719 0 Loop time of 0.933476 on 1 procs for 363 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 = -17.7713810918 -17.7717189004 -17.7717189004 Force two-norm initial, final = 0.100773 8.13963e-06 Force max component initial, final = 0.0989273 6.89713e-06 Final line search alpha, max atom move = 1 6.89713e-06 Iterations, force evaluations = 363 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85678 | 0.85678 | 0.85678 | 0.0 | 91.78 Neigh | 0.014391 | 0.014391 | 0.014391 | 0.0 | 1.54 Comm | 0.031015 | 0.031015 | 0.031015 | 0.0 | 3.32 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.0005424 | 0.0005424 | 0.0005424 | 0.0 | 0.06 Other | | 0.0307 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265095 -17.767659 -17.767659 5.3565785 -1.5463987 0.38734924 17.228785 -17.767659 0 265100 -17.767757 -17.767757 -20.636307 -24.781119 -25.621672 -11.50613 -17.767757 0 265200 -17.767846 -17.767846 -1.009973 -2.020238 -0.55864058 -0.45104045 -17.767846 0 265300 -17.767847 -17.767847 0.0058054925 0.012939047 0.012970468 -0.0084930372 -17.767847 0 265400 -17.767847 -17.767847 0.0035434786 0.0057666636 -0.0024053587 0.0072691309 -17.767847 0 265500 -17.767847 -17.767847 0.00020529747 -0.00062038811 0.00034746012 0.00088882039 -17.767847 0 265600 -17.767847 -17.767847 1.3279183e-05 2.073608e-05 4.3132423e-05 -2.4030953e-05 -17.767847 0 265674 -17.767847 -17.767847 1.1492649e-06 -2.7905382e-06 2.4537341e-06 3.7845989e-06 -17.767847 0 Loop time of 1.26279 on 1 procs for 579 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 = -17.7676585074 -17.7678472966 -17.7678472966 Force two-norm initial, final = 0.0748272 3.73097e-08 Force max component initial, final = 0.0734415 1.61327e-08 Final line search alpha, max atom move = 1 1.61327e-08 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1884 | 1.1884 | 1.1884 | 0.0 | 94.11 Neigh | 0.0097725 | 0.0097725 | 0.0097725 | 0.0 | 0.77 Comm | 0.015849 | 0.015849 | 0.015849 | 0.0 | 1.26 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00077868 | 0.00077868 | 0.00077868 | 0.0 | 0.06 Other | | 0.04782 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 265674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265674 -17.765184 -17.765184 3.5413315 -1.0553047 0.2475823 11.431717 -17.765184 0 265700 -17.765261 -17.765261 0.45832025 0.66738536 0.70605593 0.0015194669 -17.765261 0 265800 -17.765265 -17.765265 -0.27089314 -0.59625439 -0.079830626 -0.1365944 -17.765265 0 265900 -17.765268 -17.765268 0.067785131 0.11352754 -0.22175551 0.31158336 -17.765268 0 266000 -17.765268 -17.765268 -0.011476516 0.08091477 0.035962423 -0.15130674 -17.765268 0 266100 -17.765269 -17.765269 -0.0018194749 -0.0054109762 -0.031299887 0.031252438 -17.765269 0 266200 -17.765269 -17.765269 0.0028728567 0.0031205222 -0.0061259326 0.011623981 -17.765269 0 266300 -17.765269 -17.765269 0.014262528 0.0054493689 -0.0063490653 0.04368728 -17.765269 0 266400 -17.765269 -17.765269 0.010782256 0.0076742641 0.0078068814 0.016865622 -17.765269 0 266500 -17.765269 -17.765269 0.00095051117 0.0026188356 0.00018701765 4.5680238e-05 -17.765269 0 266600 -17.765269 -17.765269 2.1620235e-05 -3.7667343e-05 2.7173466e-05 7.5354583e-05 -17.765269 0 266700 -17.765269 -17.765269 1.6041383e-06 3.6327253e-06 3.4979613e-06 -2.3182719e-06 -17.765269 0 266800 -17.765269 -17.765269 2.204095e-07 8.2653692e-08 1.0658273e-07 4.7199208e-07 -17.765269 0 266840 -17.765269 -17.765269 1.5931073e-06 -2.1948303e-07 -1.9433329e-06 6.942138e-06 -17.765269 0 Loop time of 2.40819 on 1 procs for 1166 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 = -17.765184442 -17.7652688825 -17.7652688825 Force two-norm initial, final = 0.0496634 3.07817e-08 Force max component initial, final = 0.0487406 2.95988e-08 Final line search alpha, max atom move = 1 2.95988e-08 Iterations, force evaluations = 1166 2329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2546 | 2.2546 | 2.2546 | 0.0 | 93.62 Neigh | 0.0051141 | 0.0051141 | 0.0051141 | 0.0 | 0.21 Comm | 0.038221 | 0.038221 | 0.038221 | 0.0 | 1.59 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.02 Modify | 0.002085 | 0.002085 | 0.002085 | 0.0 | 0.09 Other | | 0.1077 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266840 -17.763923 -17.763923 1.8008606 -0.53314633 0.1114996 5.8242286 -17.763923 0 266900 -17.763945 -17.763945 -0.0051786346 0.1250998 -0.11838324 -0.02225246 -17.763945 0 267000 -17.763946 -17.763946 0.025002953 0.028481829 0.039406413 0.0071206176 -17.763946 0 267100 -17.763946 -17.763946 -0.0055508271 -0.052013697 0.063039237 -0.027678022 -17.763946 0 267200 -17.763946 -17.763946 -0.003476597 -0.012620142 -0.01503323 0.01722358 -17.763946 0 267300 -17.763946 -17.763946 -0.00031795709 -0.00056752702 -0.00049017846 0.0001038342 -17.763946 0 267358 -17.763946 -17.763946 -0.00012342561 -3.4933712e-05 8.6800703e-06 -0.0003440232 -17.763946 0 Loop time of 1.29626 on 1 procs for 518 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 = -17.7639234629 -17.763945761 -17.763945761 Force two-norm initial, final = 0.025301 1.81327e-06 Force max component initial, final = 0.024836 1.467e-06 Final line search alpha, max atom move = 1 1.467e-06 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1963 | 1.1963 | 1.1963 | 0.0 | 92.29 Neigh | 0.0025861 | 0.0025861 | 0.0025861 | 0.0 | 0.20 Comm | 0.01734 | 0.01734 | 0.01734 | 0.0 | 1.34 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00098085 | 0.00098085 | 0.00098085 | 0.0 | 0.08 Other | | 0.07892 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267358 -17.763857 -17.763857 0.12104086 -0.0060729931 -0.02116994 0.3903655 -17.763857 0 267400 -17.763857 -17.763857 0.00028474725 -0.0024680643 0.00016383791 0.0031584682 -17.763857 0 267500 -17.763857 -17.763857 0.00035834716 0.0045761418 -0.0011382523 -0.002362848 -17.763857 0 267521 -17.763857 -17.763857 -0.00016036847 -0.0001776957 -0.00027476149 -2.8648223e-05 -17.763857 0 Loop time of 0.459095 on 1 procs for 163 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 = -17.7638571962 -17.7638572988 -17.7638572988 Force two-norm initial, final = 0.00169167 2.50907e-06 Force max component initial, final = 0.00166474 1.17175e-06 Final line search alpha, max atom move = 1 1.17175e-06 Iterations, force evaluations = 163 326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43809 | 0.43809 | 0.43809 | 0.0 | 95.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0053117 | 0.0053117 | 0.0053117 | 0.0 | 1.16 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.02 Modify | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.07 Other | | 0.01528 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 267521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267521 -17.764986 -17.764986 -1.5134367 0.50393932 -0.15042405 -4.8938255 -17.764986 0 267600 -17.765001 -17.765001 -0.07257601 -0.12608525 -0.27944411 0.18780133 -17.765001 0 267700 -17.765002 -17.765002 -0.059235315 -0.17439752 -0.13851143 0.135203 -17.765002 0 267800 -17.765002 -17.765002 0.0076280309 0.0019848157 0.018236015 0.0026632623 -17.765002 0 267900 -17.765002 -17.765002 0.019492958 0.022990186 0.029722698 0.0057659898 -17.765002 0 268000 -17.765002 -17.765002 0.0024758538 -0.0078714598 0.0049271952 0.010371826 -17.765002 0 268100 -17.765002 -17.765002 0.00010257181 -6.0617481e-05 7.800706e-05 0.00029032584 -17.765002 0 268200 -17.765002 -17.765002 0.00015347195 0.00039011383 -0.00023323946 0.00030354148 -17.765002 0 268227 -17.765002 -17.765002 -1.2535044e-06 -1.6887288e-06 -5.3704378e-07 -1.5347406e-06 -17.765002 0 Loop time of 1.63625 on 1 procs for 706 steps with 116 atoms 85.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7649855022 -17.7650018021 -17.7650018021 Force two-norm initial, final = 0.0212877 4.94327e-07 Force max component initial, final = 0.0208702 1.13261e-07 Final line search alpha, max atom move = 0.5 5.66306e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5336 | 1.5336 | 1.5336 | 0.0 | 93.73 Neigh | 0.0024183 | 0.0024183 | 0.0024183 | 0.0 | 0.15 Comm | 0.021213 | 0.021213 | 0.021213 | 0.0 | 1.30 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.0011225 | 0.0011225 | 0.0011225 | 0.0 | 0.07 Other | | 0.07771 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268227 -17.767326 -17.767326 -3.1174353 0.97739906 -0.27520345 -10.054502 -17.767326 0 268300 -17.767396 -17.767396 0.015928166 0.027060373 0.033411878 -0.012687754 -17.767396 0 268400 -17.767397 -17.767397 -0.0053253294 -0.0084816904 0.015658404 -0.023152702 -17.767397 0 268500 -17.767397 -17.767397 -2.3185938e-05 7.0998114e-05 -0.0005510143 0.00041045838 -17.767397 0 268592 -17.767397 -17.767397 -5.3647139e-06 -1.5547323e-05 -3.7838257e-06 3.2370072e-06 -17.767397 0 Loop time of 0.931886 on 1 procs for 365 steps with 116 atoms 76.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7673264423 -17.7673966108 -17.7673966108 Force two-norm initial, final = 0.0437074 3.06394e-07 Force max component initial, final = 0.0428756 6.6289e-08 Final line search alpha, max atom move = 0.5 3.31445e-08 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8642 | 0.8642 | 0.8642 | 0.0 | 92.74 Neigh | 0.0038669 | 0.0038669 | 0.0038669 | 0.0 | 0.41 Comm | 0.010119 | 0.010119 | 0.010119 | 0.0 | 1.09 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.05 Other | | 0.05314 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 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 : 268592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268592 -17.770915 -17.770915 -4.703842 1.3937425 -0.39542344 -15.109845 -17.770915 0 268600 -17.771023 -17.771023 0.57755375 -2.7933985 -0.3597321 4.8857919 -17.771023 0 268700 -17.771076 -17.771076 -0.11516711 -0.32002594 -0.023273107 -0.0022022934 -17.771076 0 268800 -17.771076 -17.771076 -0.057773746 0.00015965937 -0.091601408 -0.08187949 -17.771076 0 268900 -17.771077 -17.771077 -0.013738138 0.0046757472 -0.020218736 -0.025671426 -17.771077 0 269000 -17.771077 -17.771077 0.00038643034 -0.00083138015 -0.0012635383 0.0032542095 -17.771077 0 269100 -17.771077 -17.771077 0.0016791946 0.00247105 -0.00029748466 0.0028640185 -17.771077 0 269200 -17.771077 -17.771077 0.0014800926 0.00051975621 0.00319982 0.00072070155 -17.771077 0 269300 -17.771077 -17.771077 -3.3885117e-05 -0.00030517669 0.00027299613 -6.9474789e-05 -17.771077 0 269400 -17.771077 -17.771077 7.3397698e-05 0.00020654442 2.7505493e-05 -1.385682e-05 -17.771077 0 269452 -17.771077 -17.771077 -0.0002536637 -9.724947e-05 -0.0002378572 -0.00042588444 -17.771077 0 Loop time of 2.42955 on 1 procs for 860 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 = -17.7709149682 -17.7710766619 -17.7710766619 Force two-norm initial, final = 0.0656491 2.1256e-06 Force max component initial, final = 0.0644245 1.81586e-06 Final line search alpha, max atom move = 1 1.81586e-06 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2631 | 2.2631 | 2.2631 | 0.0 | 93.15 Neigh | 0.015522 | 0.015522 | 0.015522 | 0.0 | 0.64 Comm | 0.026122 | 0.026122 | 0.026122 | 0.0 | 1.08 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.001313 | 0.001313 | 0.001313 | 0.0 | 0.05 Other | | 0.1233 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 38 Dangerous builds = 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 : 269452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269452 -17.7758 -17.7758 -6.280554 1.7308471 -0.50844936 -20.06406 -17.7758 0 269500 -17.77606 -17.77606 0.31394327 0.21158038 1.2641602 -0.53391075 -17.77606 0 269600 -17.776084 -17.776084 -0.019140813 -0.28047469 -0.51187609 0.73492835 -17.776084 0 269700 -17.776088 -17.776088 0.26661126 0.36189153 0.19710058 0.24084169 -17.776088 0 269800 -17.776089 -17.776089 0.16625569 0.23033813 0.056912402 0.21151654 -17.776089 0 269900 -17.776091 -17.776091 -0.023006176 -0.058349583 0.034329411 -0.044998356 -17.776091 0 270000 -17.776091 -17.776091 -0.051474787 -0.034915284 -0.084979971 -0.034529105 -17.776091 0 270100 -17.776091 -17.776091 -0.0030579387 -0.0053562541 0.0057237955 -0.0095413574 -17.776091 0 270200 -17.776091 -17.776091 -0.0072738303 -0.0032421247 -0.010141766 -0.0084376002 -17.776091 0 270230 -17.776091 -17.776091 5.0366869e-05 0.00057461975 -0.0003859908 -3.7528338e-05 -17.776091 0 Loop time of 2.25243 on 1 procs for 778 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 = -17.7757997252 -17.7760908281 -17.7760908281 Force two-norm initial, final = 0.0871223 3.69111e-06 Force max component initial, final = 0.0855306 2.4488e-06 Final line search alpha, max atom move = 1 2.4488e-06 Iterations, force evaluations = 778 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1008 | 2.1008 | 2.1008 | 0.0 | 93.27 Neigh | 0.020212 | 0.020212 | 0.020212 | 0.0 | 0.90 Comm | 0.041652 | 0.041652 | 0.041652 | 0.0 | 1.85 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 0.06 Other | | 0.08823 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 270230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270230 -17.782069 -17.782069 -7.1130171 2.9141493 -0.46134313 -23.791857 -17.782069 0 270300 -17.782497 -17.782497 -4.6282383 -4.8820826 -2.3294733 -6.6731591 -17.782497 0 270400 -17.782503 -17.782503 0.084282372 -0.15436052 0.24805449 0.15915315 -17.782503 0 270500 -17.782504 -17.782504 0.077088149 0.13213027 0.0016583439 0.097475834 -17.782504 0 270600 -17.782506 -17.782506 -0.043028458 -0.078391766 -0.010544172 -0.040149437 -17.782506 0 270700 -17.782506 -17.782506 0.0013965543 0.010910251 -0.016067198 0.0093466098 -17.782506 0 270800 -17.782506 -17.782506 -0.024940261 -0.042140507 -0.0011693175 -0.031510957 -17.782506 0 270900 -17.782506 -17.782506 -2.0433517e-05 0.0010585799 -0.0011126398 -7.2406583e-06 -17.782506 0 271000 -17.782506 -17.782506 -0.00016229487 -0.0003754094 0.0014681792 -0.0015796544 -17.782506 0 271100 -17.782506 -17.782506 -0.00083515471 -0.0027524685 -0.00010997223 0.00035697656 -17.782506 0 271200 -17.782506 -17.782506 0.00060183412 0.0004475482 0.00090762778 0.00045032637 -17.782506 0 271300 -17.782506 -17.782506 0.001064912 0.00062235682 0.0013862225 0.0011861567 -17.782506 0 271339 -17.782506 -17.782506 -0.00010331397 -0.00014109729 0.00016320624 -0.00033205087 -17.782506 0 Loop time of 2.98594 on 1 procs for 1109 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 = -17.7820690085 -17.7825059442 -17.7825059442 Force two-norm initial, final = 0.103766 1.72378e-06 Force max component initial, final = 0.101394 1.41512e-06 Final line search alpha, max atom move = 1 1.41512e-06 Iterations, force evaluations = 1109 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7895 | 2.7895 | 2.7895 | 0.0 | 93.42 Neigh | 0.033959 | 0.033959 | 0.033959 | 0.0 | 1.14 Comm | 0.05061 | 0.05061 | 0.05061 | 0.0 | 1.69 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0019078 | 0.0019078 | 0.0019078 | 0.0 | 0.06 Other | | 0.1096 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 271339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271339 -17.78975 -17.78975 -9.4007225 2.0163342 -0.69250137 -29.526 -17.78975 0 271400 -17.790381 -17.790381 1.2863038 2.4101152 -0.085699965 1.5344963 -17.790381 0 271500 -17.790408 -17.790408 -0.0094981497 -0.29057788 0.037585904 0.22449752 -17.790408 0 271600 -17.790408 -17.790408 -0.034042402 -0.060131697 -0.023975408 -0.018020102 -17.790408 0 271700 -17.790408 -17.790408 -0.00042492694 -0.002088598 0.002224136 -0.0014103188 -17.790408 0 271800 -17.790409 -17.790409 -0.0039090439 -0.013758163 -0.00024810272 0.0022791337 -17.790409 0 271900 -17.790409 -17.790409 -0.00069249839 -0.00086559269 -0.0027158342 0.0015039317 -17.790409 0 271946 -17.790409 -17.790409 -0.00025422226 -0.0002820161 -9.4228555e-05 -0.00038642212 -17.790409 0 Loop time of 1.68229 on 1 procs for 607 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 = -17.7897496308 -17.7904085085 -17.7904085085 Force two-norm initial, final = 0.128004 2.66152e-06 Force max component initial, final = 0.125792 1.64631e-06 Final line search alpha, max atom move = 1 1.64631e-06 Iterations, force evaluations = 607 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5382 | 1.5382 | 1.5382 | 0.0 | 91.44 Neigh | 0.028883 | 0.028883 | 0.028883 | 0.0 | 1.72 Comm | 0.030051 | 0.030051 | 0.030051 | 0.0 | 1.79 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.013802 | 0.013802 | 0.013802 | 0.0 | 0.82 Other | | 0.07115 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 271946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271946 -17.798869 -17.798869 -10.874472 1.9277907 -0.72518339 -33.826023 -17.798869 0 272000 -17.799709 -17.799709 1.671106 6.860201 5.3142505 -7.1611335 -17.799709 0 272100 -17.799754 -17.799754 0.017581179 -0.0085815942 -0.014222638 0.075547771 -17.799754 0 272200 -17.799754 -17.799754 -0.020312551 -0.017601058 -0.0038518955 -0.039484698 -17.799754 0 272300 -17.799754 -17.799754 -0.2231385 -0.30381151 -0.17837658 -0.1872274 -17.799754 0 272400 -17.799754 -17.799754 -0.00034498031 -0.0017647595 -0.001253136 0.0019829546 -17.799754 0 272480 -17.799754 -17.799754 -0.00039537624 0.00010095883 -0.00046985843 -0.00081722912 -17.799754 0 Loop time of 1.29309 on 1 procs for 534 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 = -17.798868974 -17.7997540276 -17.7997540276 Force two-norm initial, final = 0.146527 4.04253e-06 Force max component initial, final = 0.144053 3.48034e-06 Final line search alpha, max atom move = 1 3.48034e-06 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1869 | 1.1869 | 1.1869 | 0.0 | 91.79 Neigh | 0.033073 | 0.033073 | 0.033073 | 0.0 | 2.56 Comm | 0.020386 | 0.020386 | 0.020386 | 0.0 | 1.58 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00089908 | 0.00089908 | 0.00089908 | 0.0 | 0.07 Other | | 0.05167 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 272480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272480 -17.80945 -17.80945 -11.874439 2.2846025 -0.46274127 -37.445179 -17.80945 0 272500 -17.810402 -17.810402 -0.82522402 -3.7487222 -0.27996761 1.5530177 -17.810402 0 272600 -17.810575 -17.810575 -0.043800826 0.1864869 -0.19997501 -0.11791436 -17.810575 0 272700 -17.81058 -17.81058 -0.1161271 -0.34070848 0.07969378 -0.087366588 -17.81058 0 272800 -17.81058 -17.81058 -0.035188662 0.013449172 -0.034578428 -0.084436728 -17.81058 0 272900 -17.81058 -17.81058 -0.0082131627 -0.005555144 0.0015284151 -0.020612759 -17.81058 0 273000 -17.81058 -17.81058 -0.001330447 -0.0022042939 -0.0011901339 -0.00059691314 -17.81058 0 273100 -17.81058 -17.81058 7.3601879e-06 1.0234941e-05 -2.0357723e-05 3.2203346e-05 -17.81058 0 273200 -17.81058 -17.81058 -4.075945e-06 -3.0217582e-06 -3.9976057e-06 -5.2084711e-06 -17.81058 0 273300 -17.81058 -17.81058 4.1738894e-06 6.7601181e-06 7.2161187e-06 -1.4545686e-06 -17.81058 0 Loop time of 1.81843 on 1 procs for 820 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 = -17.8094502936 -17.8105804268 -17.8105804268 Force two-norm initial, final = 0.162199 4.28484e-08 Force max component initial, final = 0.159392 3.07023e-08 Final line search alpha, max atom move = 1 3.07023e-08 Iterations, force evaluations = 820 1635 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6866 | 1.6866 | 1.6866 | 0.0 | 92.75 Neigh | 0.02222 | 0.02222 | 0.02222 | 0.0 | 1.22 Comm | 0.024547 | 0.024547 | 0.024547 | 0.0 | 1.35 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.07 Other | | 0.08362 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 59 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273300 -17.821406 -17.821406 -13.019068 1.0172998 -0.51429764 -39.560206 -17.821406 0 273400 -17.822693 -17.822693 0.048026459 0.23672676 0.066070392 -0.15871777 -17.822693 0 273500 -17.822698 -17.822698 -0.054586346 -0.096751246 -0.11139332 0.04438553 -17.822698 0 273600 -17.822698 -17.822698 -0.041395111 -0.16331133 -0.14543141 0.18455741 -17.822698 0 273700 -17.8227 -17.8227 -0.040871562 -0.02105645 -0.078983201 -0.022575034 -17.8227 0 273800 -17.8227 -17.8227 -0.0012389753 0.0013604341 -0.0026141764 -0.0024631838 -17.8227 0 273900 -17.8227 -17.8227 -4.4536414e-05 3.2724832e-06 -0.00010603207 -3.0849655e-05 -17.8227 0 273930 -17.8227 -17.8227 -7.883928e-05 -7.833437e-05 -0.00012261389 -3.5569581e-05 -17.8227 0 Loop time of 2.18767 on 1 procs for 630 steps with 116 atoms 55.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8214059565 -17.8226996767 -17.8226996767 Force two-norm initial, final = 0.171193 8.15272e-07 Force max component initial, final = 0.168308 5.21412e-07 Final line search alpha, max atom move = 1 5.21412e-07 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9553 | 1.9553 | 1.9553 | 0.0 | 89.38 Neigh | 0.048469 | 0.048469 | 0.048469 | 0.0 | 2.22 Comm | 0.069581 | 0.069581 | 0.069581 | 0.0 | 3.18 Output | 0.00018024 | 0.00018024 | 0.00018024 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.04 Other | | 0.1132 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 42 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273930 -17.834187 -17.834187 -15.075646 -1.5739549 -0.96511205 -42.687871 -17.834187 0 274000 -17.835625 -17.835625 -0.065709481 -0.021118658 -0.089054368 -0.086955417 -17.835625 0 274100 -17.835644 -17.835644 -0.022781474 0.21261118 0.10163585 -0.38259146 -17.835644 0 274200 -17.835645 -17.835645 -0.06374258 0.035554672 -0.21976093 -0.0070214858 -17.835645 0 274300 -17.835646 -17.835646 -0.061116733 0.074017254 -0.17966035 -0.077707098 -17.835646 0 274400 -17.835647 -17.835647 0.0023480522 0.0041443332 0.0061681313 -0.0032683079 -17.835647 0 274500 -17.835647 -17.835647 0.00098313188 0.0025533827 0.0019004653 -0.0015044523 -17.835647 0 274600 -17.835647 -17.835647 4.7453233e-05 0.00010334982 0.00019093046 -0.00015192059 -17.835647 0 274636 -17.835647 -17.835647 2.6068028e-08 -7.5095114e-07 8.2407208e-07 5.0831359e-09 -17.835647 0 Loop time of 2.26308 on 1 procs for 706 steps with 116 atoms 64.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8341870615 -17.8356467202 -17.8356467202 Force two-norm initial, final = 0.184577 9.68983e-08 Force max component initial, final = 0.181518 2.47141e-08 Final line search alpha, max atom move = 0.5 1.2357e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1031 | 2.1031 | 2.1031 | 0.0 | 92.93 Neigh | 0.046504 | 0.046504 | 0.046504 | 0.0 | 2.05 Comm | 0.021228 | 0.021228 | 0.021228 | 0.0 | 0.94 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.04 Other | | 0.09102 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 274636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274636 -17.847079 -17.847079 -14.03484 -2.5042912 0.41910993 -40.019338 -17.847079 0 274700 -17.848351 -17.848351 -0.42767911 -0.017597721 -0.23700714 -1.0284325 -17.848351 0 274800 -17.848404 -17.848404 0.029506818 0.024414095 0.16389734 -0.099790977 -17.848404 0 274900 -17.848405 -17.848405 0.027564305 -0.052931388 0.10502006 0.030604239 -17.848405 0 275000 -17.848406 -17.848406 0.087959277 0.29731322 0.20355121 -0.2369866 -17.848406 0 275100 -17.848406 -17.848406 -0.020225552 -0.021337102 -0.014602892 -0.024736663 -17.848406 0 275200 -17.848406 -17.848406 -0.0021907178 0.00068501644 -0.0013314556 -0.0059257142 -17.848406 0 275300 -17.848406 -17.848406 -0.00046189705 0.00020805846 0.00010046022 -0.0016942098 -17.848406 0 275400 -17.848406 -17.848406 -2.6635266e-05 0.00029834977 0.00034043894 -0.00071869451 -17.848406 0 275500 -17.848406 -17.848406 -0.00011518958 -0.00038966393 0.00031932939 -0.0002752342 -17.848406 0 275600 -17.848406 -17.848406 -4.6495534e-05 -0.00018392149 -0.00011476222 0.0001591971 -17.848406 0 275700 -17.848406 -17.848406 -0.00021131204 -0.00031143597 -0.00020869329 -0.00011380685 -17.848406 0 275708 -17.848406 -17.848406 0.0001218758 6.3543637e-05 0.00010957957 0.00019250421 -17.848406 0 Loop time of 2.45691 on 1 procs for 1072 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 = -17.8470787761 -17.8484058223 -17.8484058223 Force two-norm initial, final = 0.17331 1.01309e-06 Force max component initial, final = 0.170073 8.18154e-07 Final line search alpha, max atom move = 1 8.18154e-07 Iterations, force evaluations = 1072 2141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3055 | 2.3055 | 2.3055 | 0.0 | 93.84 Neigh | 0.023243 | 0.023243 | 0.023243 | 0.0 | 0.95 Comm | 0.032951 | 0.032951 | 0.032951 | 0.0 | 1.34 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0017207 | 0.0017207 | 0.0017207 | 0.0 | 0.07 Other | | 0.09318 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 275708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275708 -17.85849 -17.85849 -11.550485 -2.3839184 1.7730556 -34.040591 -17.85849 0 275800 -17.859438 -17.859438 0.10045761 -0.52695671 0.83230008 -0.0039705285 -17.859438 0 275900 -17.859451 -17.859451 0.0019916858 -0.0069619944 0.26018084 -0.24724378 -17.859451 0 276000 -17.859451 -17.859451 -0.036414556 -0.036491347 -0.037723165 -0.035029155 -17.859451 0 276100 -17.859452 -17.859452 -0.027082116 -0.030602362 -0.039400484 -0.011243502 -17.859452 0 276200 -17.859452 -17.859452 0.0014250451 0.002328368 0.0052397068 -0.0032929396 -17.859452 0 276300 -17.859452 -17.859452 7.1118759e-05 -0.00030909276 0.00039393354 0.00012851549 -17.859452 0 276400 -17.859452 -17.859452 -1.7973177e-05 -1.9570501e-05 -1.6275753e-05 -1.8073276e-05 -17.859452 0 276414 -17.859452 -17.859452 -6.6982823e-09 1.9026372e-08 2.1089956e-07 -2.5002078e-07 -17.859452 0 Loop time of 1.57726 on 1 procs for 706 steps with 116 atoms 93.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8584900891 -17.8594515632 -17.8594515632 Force two-norm initial, final = 0.147672 4.44587e-08 Force max component initial, final = 0.144589 7.85017e-09 Final line search alpha, max atom move = 0.5 3.92508e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4618 | 1.4618 | 1.4618 | 0.0 | 92.68 Neigh | 0.025365 | 0.025365 | 0.025365 | 0.0 | 1.61 Comm | 0.023638 | 0.023638 | 0.023638 | 0.0 | 1.50 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0012929 | 0.0012929 | 0.0012929 | 0.0 | 0.08 Other | | 0.06494 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 276414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276414 -17.866665 -17.866665 -8.4705146 -4.9576237 3.2448363 -23.698756 -17.866665 0 276500 -17.867115 -17.867115 -0.098386759 -0.17633087 0.38967522 -0.50850462 -17.867115 0 276600 -17.867121 -17.867121 0.0017140221 -0.27147678 0.14016693 0.13645191 -17.867121 0 276700 -17.867122 -17.867122 0.044707567 -0.10752696 0.072665976 0.16898368 -17.867122 0 276800 -17.867123 -17.867123 0.12468551 0.23853148 -0.026381755 0.1619068 -17.867123 0 276900 -17.867123 -17.867123 -0.050382153 -0.036578151 -0.033559261 -0.081009047 -17.867123 0 277000 -17.867123 -17.867123 0.019749257 0.011604355 0.026988307 0.020655107 -17.867123 0 277100 -17.867123 -17.867123 -0.017012973 -0.02481547 -0.0075973528 -0.018626096 -17.867123 0 277200 -17.867123 -17.867123 -0.0011809906 -0.0056562815 0.0030989199 -0.0009856103 -17.867123 0 277300 -17.867124 -17.867124 -0.0039315518 -0.003862885 0.00020241577 -0.0081341862 -17.867124 0 277400 -17.867124 -17.867124 -0.0053318169 -0.0036281313 -0.0035799176 -0.0087874018 -17.867124 0 277500 -17.867124 -17.867124 -0.0011494646 -0.0023628368 -0.0024226032 0.0013370461 -17.867124 0 277600 -17.867124 -17.867124 -7.3704404e-05 -0.00025577308 -0.00021564741 0.00025030729 -17.867124 0 277618 -17.867124 -17.867124 5.7906984e-05 -1.9925776e-05 -4.9791128e-06 0.00019862584 -17.867124 0 Loop time of 2.92273 on 1 procs for 1204 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 = -17.8666647884 -17.867123503 -17.867123503 Force two-norm initial, final = 0.10548 1.267e-06 Force max component initial, final = 0.100621 8.43385e-07 Final line search alpha, max atom move = 1 8.43385e-07 Iterations, force evaluations = 1204 2405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7342 | 2.7342 | 2.7342 | 0.0 | 93.55 Neigh | 0.018345 | 0.018345 | 0.018345 | 0.0 | 0.63 Comm | 0.037558 | 0.037558 | 0.037558 | 0.0 | 1.29 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.01 Modify | 0.0020199 | 0.0020199 | 0.0020199 | 0.0 | 0.07 Other | | 0.1302 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 44 Dangerous builds = 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 : 277618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277618 -17.870067 -17.870067 -3.4958711 -6.3478784 5.1266915 -9.2664263 -17.870067 0 277700 -17.870132 -17.870132 -0.28706159 -0.18040907 0.10987083 -0.79064654 -17.870132 0 277800 -17.870138 -17.870138 -0.37873666 -0.75926643 0.0019159147 -0.37885947 -17.870138 0 277900 -17.87014 -17.87014 0.015435194 0.16981308 -0.049035556 -0.07447194 -17.87014 0 278000 -17.87014 -17.87014 -0.098679628 -0.17298838 -0.015220264 -0.10783024 -17.87014 0 278100 -17.87014 -17.87014 0.0015277648 0.0053316733 0.0080283128 -0.0087766919 -17.87014 0 278139 -17.87014 -17.87014 -0.0001790001 0.00019104181 0.0011327749 -0.001860817 -17.87014 0 Loop time of 1.25029 on 1 procs for 521 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 = -17.8700666522 -17.8701402345 -17.8701402345 Force two-norm initial, final = 0.0529512 9.32836e-06 Force max component initial, final = 0.0393326 7.89878e-06 Final line search alpha, max atom move = 1 7.89878e-06 Iterations, force evaluations = 521 1041 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1595 | 1.1595 | 1.1595 | 0.0 | 92.74 Neigh | 0.013035 | 0.013035 | 0.013035 | 0.0 | 1.04 Comm | 0.017008 | 0.017008 | 0.017008 | 0.0 | 1.36 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00092793 | 0.00092793 | 0.00092793 | 0.0 | 0.07 Other | | 0.0597 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 278139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278139 -17.868371 -17.868371 1.9540067 -7.1797005 6.8426663 6.1990544 -17.868371 0 278200 -17.868405 -17.868405 0.10432446 0.10118546 0.1269637 0.084824207 -17.868405 0 278300 -17.868408 -17.868408 -0.013433145 -0.00051622517 -0.011578001 -0.028205208 -17.868408 0 278400 -17.868408 -17.868408 0.04728127 0.029986225 0.03261928 0.079238307 -17.868408 0 278500 -17.868408 -17.868408 0.014456698 0.013442311 0.013572394 0.016355391 -17.868408 0 278600 -17.868408 -17.868408 -1.1704041e-05 6.1559607e-05 -2.1827077e-05 -7.4844653e-05 -17.868408 0 278691 -17.868408 -17.868408 -0.00012387282 -0.00010635565 -0.00016801892 -9.7243896e-05 -17.868408 0 Loop time of 1.14089 on 1 procs for 552 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 = -17.8683706127 -17.8684079784 -17.8684079784 Force two-norm initial, final = 0.0499008 9.44402e-07 Force max component initial, final = 0.0304709 7.13043e-07 Final line search alpha, max atom move = 1 7.13043e-07 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0668 | 1.0668 | 1.0668 | 0.0 | 93.50 Neigh | 0.0052285 | 0.0052285 | 0.0052285 | 0.0 | 0.46 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 1.49 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0009563 | 0.0009563 | 0.0009563 | 0.0 | 0.08 Other | | 0.05083 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 278691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278691 -17.862776 -17.862776 6.4433747 -7.2625151 7.7819395 18.8107 -17.862776 0 278700 -17.862957 -17.862957 0.043397427 1.4740402 -1.4649615 0.12111351 -17.862957 0 278800 -17.863036 -17.863036 0.0032045488 0.048358615 -0.0061536621 -0.032591307 -17.863036 0 278900 -17.863036 -17.863036 0.0047340994 0.02769158 -0.038019093 0.02452981 -17.863036 0 279000 -17.863036 -17.863036 -0.00020589657 0.0013801544 -0.0013885452 -0.00060929895 -17.863036 0 279044 -17.863036 -17.863036 1.8949186e-06 2.0482486e-07 -1.8555448e-06 7.3354757e-06 -17.863036 0 Loop time of 1.59463 on 1 procs for 353 steps with 116 atoms 48.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8627756204 -17.8630360543 -17.8630360543 Force two-norm initial, final = 0.093023 1.70272e-07 Force max component initial, final = 0.0798405 3.28985e-08 Final line search alpha, max atom move = 0.5 1.64492e-08 Iterations, force evaluations = 353 705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4839 | 1.4839 | 1.4839 | 0.0 | 93.06 Neigh | 0.0091782 | 0.0091782 | 0.0091782 | 0.0 | 0.58 Comm | 0.039591 | 0.039591 | 0.039591 | 0.0 | 2.48 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.04 Other | | 0.06111 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 279044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279044 -17.855986 -17.855986 8.2745631 1.744161 -0.086129396 23.165658 -17.855986 0 279100 -17.85635 -17.85635 -0.20157575 0.22786877 -0.54344496 -0.28915105 -17.85635 0 279200 -17.856363 -17.856363 -0.028398027 0.0014985504 -0.012711671 -0.073980961 -17.856363 0 279300 -17.856363 -17.856363 -0.015562423 -0.041215904 -0.024117601 0.018646235 -17.856363 0 279400 -17.856363 -17.856363 -0.0007876995 0.011594263 -0.004062071 -0.00989529 -17.856363 0 279500 -17.856363 -17.856363 0.0011009228 0.00013552561 0.0041657222 -0.00099847946 -17.856363 0 279600 -17.856363 -17.856363 0.0019396073 0.0002491863 0.0028995479 0.0026700877 -17.856363 0 279700 -17.856363 -17.856363 -0.00034905402 -0.0011070344 -0.0009631631 0.0010230354 -17.856363 0 279712 -17.856363 -17.856363 -0.00092138793 -0.0007443206 -0.0015091385 -0.00051070472 -17.856363 0 Loop time of 2.05906 on 1 procs for 668 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8559859667 -17.8563628034 -17.8563628034 Force two-norm initial, final = 0.100406 7.53422e-06 Force max component initial, final = 0.0983437 6.40851e-06 Final line search alpha, max atom move = 1 6.40851e-06 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9193 | 1.9193 | 1.9193 | 0.0 | 93.21 Neigh | 0.012905 | 0.012905 | 0.012905 | 0.0 | 0.63 Comm | 0.021182 | 0.021182 | 0.021182 | 0.0 | 1.03 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.06 Other | | 0.1042 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 34 Dangerous builds = 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 : 279712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279712 -17.847655 -17.847655 10.536016 -5.1078277 6.9378079 29.778067 -17.847655 0 279800 -17.848248 -17.848248 -0.0065548824 -0.361062 -0.2806011 0.62199845 -17.848248 0 279900 -17.84826 -17.84826 -0.011395286 -0.027773021 -0.0043491855 -0.002063652 -17.84826 0 280000 -17.84826 -17.84826 0.0080389325 0.012242537 0.00068422176 0.011190039 -17.84826 0 280100 -17.84826 -17.84826 -0.00010668424 2.0171322e-05 4.1940645e-05 -0.00038216467 -17.84826 0 280200 -17.84826 -17.84826 3.5915296e-05 6.8517425e-05 3.3474624e-05 5.7538386e-06 -17.84826 0 280269 -17.84826 -17.84826 -1.8831226e-05 -7.1876873e-05 8.2050921e-06 7.1781038e-06 -17.84826 0 Loop time of 1.84063 on 1 procs for 557 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.847654641 -17.8482600794 -17.8482600794 Force two-norm initial, final = 0.133813 3.09411e-07 Force max component initial, final = 0.126447 3.05353e-07 Final line search alpha, max atom move = 1 3.05353e-07 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6822 | 1.6822 | 1.6822 | 0.0 | 91.39 Neigh | 0.019627 | 0.019627 | 0.019627 | 0.0 | 1.07 Comm | 0.03601 | 0.03601 | 0.03601 | 0.0 | 1.96 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.0012329 | 0.0012329 | 0.0012329 | 0.0 | 0.07 Other | | 0.1014 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 280269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280269 -17.839261 -17.839261 10.608066 -5.5331266 6.3846932 30.97263 -17.839261 0 280300 -17.839857 -17.839857 -0.84226021 -1.5643862 0.86277501 -1.8251695 -17.839857 0 280400 -17.839892 -17.839892 0.32845494 0.67093816 -0.31047704 0.6249037 -17.839892 0 280500 -17.839898 -17.839898 0.08906795 -0.051593886 0.32665161 -0.0078538715 -17.839898 0 280600 -17.8399 -17.8399 -0.0057538425 0.27246772 -0.38011777 0.090388525 -17.8399 0 280700 -17.839902 -17.839902 0.056222552 0.14039871 0.10887361 -0.080604668 -17.839902 0 280800 -17.839902 -17.839902 0.034102431 0.040140518 0.057957012 0.004209764 -17.839902 0 280900 -17.839903 -17.839903 0.052911766 0.063476525 0.077856062 0.01740271 -17.839903 0 281000 -17.839903 -17.839903 0.01594158 0.030842116 0.053669738 -0.036687114 -17.839903 0 281100 -17.839903 -17.839903 0.0056832482 0.01030721 0.0079582665 -0.0012157322 -17.839903 0 281170 -17.839903 -17.839903 0.00026187691 0.00072192606 -0.00035322741 0.00041693209 -17.839903 0 Loop time of 2.53467 on 1 procs for 901 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 = -17.8392611372 -17.8399026989 -17.8399026989 Force two-norm initial, final = 0.138601 5.27518e-06 Force max component initial, final = 0.131561 3.06791e-06 Final line search alpha, max atom move = 1 3.06791e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3609 | 2.3609 | 2.3609 | 0.0 | 93.15 Neigh | 0.013491 | 0.013491 | 0.013491 | 0.0 | 0.53 Comm | 0.031007 | 0.031007 | 0.031007 | 0.0 | 1.22 Output | 0.013776 | 0.013776 | 0.013776 | 0.0 | 0.54 Modify | 0.0035801 | 0.0035801 | 0.0035801 | 0.0 | 0.14 Other | | 0.1119 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 281170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281170 -17.831557 -17.831557 9.9238063 -4.7856588 5.5261095 29.030968 -17.831557 0 281200 -17.832073 -17.832073 0.26388003 -1.6777163 -3.7409088 6.2102651 -17.832073 0 281300 -17.832103 -17.832103 -0.040795056 -0.59091748 0.05145167 0.41708064 -17.832103 0 281400 -17.832107 -17.832107 -0.028603768 0.093675352 -0.33294913 0.15346247 -17.832107 0 281500 -17.832109 -17.832109 0.31333723 0.50905428 0.42647109 0.0044863175 -17.832109 0 281600 -17.832115 -17.832115 0.0014155949 -0.0023634203 0.026661992 -0.020051787 -17.832115 0 281700 -17.832115 -17.832115 -0.00069782536 -0.0011371247 -0.00099870672 4.2355282e-05 -17.832115 0 281800 -17.832115 -17.832115 0.00039562468 0.0006913239 1.4280256e-05 0.00048126987 -17.832115 0 281876 -17.832115 -17.832115 -6.8823742e-09 4.2903801e-07 -1.149178e-06 6.9949291e-07 -17.832115 0 Loop time of 3.17414 on 1 procs for 706 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8315570127 -17.832115054 -17.832115054 Force two-norm initial, final = 0.129267 7.24016e-08 Force max component initial, final = 0.123355 1.37734e-08 Final line search alpha, max atom move = 0.5 6.88669e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9366 | 1.9366 | 1.9366 | 0.0 | 61.01 Neigh | 0.012781 | 0.012781 | 0.012781 | 0.0 | 0.40 Comm | 0.23742 | 0.23742 | 0.23742 | 0.0 | 7.48 Output | 0.016884 | 0.016884 | 0.016884 | 0.0 | 0.53 Modify | 0.1178 | 0.1178 | 0.1178 | 0.0 | 3.71 Other | | 0.8527 | | | 26.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 281876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281876 -17.824987 -17.824987 8.1779454 -4.6196324 4.1953757 24.958093 -17.824987 0 281900 -17.825348 -17.825348 -0.0043151515 -1.8966146 1.0330813 0.85058786 -17.825348 0 282000 -17.825398 -17.825398 -0.52149391 0.0072231672 -0.79256929 -0.77913559 -17.825398 0 282100 -17.825399 -17.825399 0.088926639 0.11225488 0.088506266 0.066018767 -17.825399 0 282200 -17.825399 -17.825399 -0.00017748521 0.00057598214 0.0014979192 -0.002606357 -17.825399 0 282260 -17.825399 -17.825399 -8.862652e-05 -5.565464e-05 -5.9369731e-05 -0.00015085519 -17.825399 0 Loop time of 1.17285 on 1 procs for 384 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 = -17.8249867597 -17.8253987898 -17.8253987898 Force two-norm initial, final = 0.111088 7.63174e-07 Force max component initial, final = 0.106083 6.41175e-07 Final line search alpha, max atom move = 1 6.41175e-07 Iterations, force evaluations = 384 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0838 | 1.0838 | 1.0838 | 0.0 | 92.41 Neigh | 0.015725 | 0.015725 | 0.015725 | 0.0 | 1.34 Comm | 0.019705 | 0.019705 | 0.019705 | 0.0 | 1.68 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00071001 | 0.00071001 | 0.00071001 | 0.0 | 0.06 Other | | 0.05282 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 282260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282260 -17.819755 -17.819755 7.2053305 -2.6293046 3.9887076 20.256588 -17.819755 0 282300 -17.820012 -17.820012 -0.052139333 -0.63645963 0.16065788 0.31938375 -17.820012 0 282400 -17.820027 -17.820027 0.018199634 0.01404399 0.08306743 -0.042512519 -17.820027 0 282500 -17.820027 -17.820027 0.012109406 -0.029633165 0.06992134 -0.0039599581 -17.820027 0 282600 -17.820027 -17.820027 0.0043843286 -0.029455458 0.037655179 0.004953265 -17.820027 0 282700 -17.820027 -17.820027 -0.0015619388 -0.0018684232 -0.0027212681 -9.612523e-05 -17.820027 0 282800 -17.820027 -17.820027 -0.0022599656 0.00047942813 -0.00039011988 -0.0068692049 -17.820027 0 282900 -17.820027 -17.820027 -0.0003435447 -0.0013405768 -0.0019274332 0.0022373759 -17.820027 0 282945 -17.820027 -17.820027 8.155368e-05 0.00011099668 0.00017303841 -3.9374047e-05 -17.820027 0 Loop time of 1.57811 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 = -17.8197548311 -17.8200273148 -17.8200273148 Force two-norm initial, final = 0.0898777 9.58752e-07 Force max component initial, final = 0.0861227 7.35843e-07 Final line search alpha, max atom move = 1 7.35843e-07 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4714 | 1.4714 | 1.4714 | 0.0 | 93.24 Neigh | 0.019625 | 0.019625 | 0.019625 | 0.0 | 1.24 Comm | 0.02117 | 0.02117 | 0.02117 | 0.0 | 1.34 Output | 0.0002141 | 0.0002141 | 0.0002141 | 0.0 | 0.01 Modify | 0.0010109 | 0.0010109 | 0.0010109 | 0.0 | 0.06 Other | | 0.06464 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 282945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 282945 -17.815954 -17.815954 5.7005753 -1.5317973 2.9594327 15.674091 -17.815954 0 283000 -17.816104 -17.816104 -0.05625281 0.0077649645 0.048345952 -0.22486935 -17.816104 0 283100 -17.816107 -17.816107 0.15697129 -0.033004446 0.17780113 0.32611717 -17.816107 0 283200 -17.816107 -17.816107 0.082271387 0.070993469 -0.018898695 0.19471939 -17.816107 0 283300 -17.816108 -17.816108 0.028493731 0.023174295 0.036669051 0.025637848 -17.816108 0 283400 -17.816108 -17.816108 8.2240958e-05 -0.00050032025 0.00019886578 0.00054817734 -17.816108 0 283500 -17.816108 -17.816108 4.994455e-05 7.8633129e-05 4.2269915e-05 2.8930604e-05 -17.816108 0 283517 -17.816108 -17.816108 -6.4318574e-05 0.00011851633 -0.00044993712 0.00013846507 -17.816108 0 Loop time of 1.34522 on 1 procs for 572 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 = -17.8159539709 -17.8161083427 -17.8161083427 Force two-norm initial, final = 0.0691081 2.07221e-06 Force max component initial, final = 0.066656 1.91375e-06 Final line search alpha, max atom move = 1 1.91375e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2594 | 1.2594 | 1.2594 | 0.0 | 93.62 Neigh | 0.012287 | 0.012287 | 0.012287 | 0.0 | 0.91 Comm | 0.01788 | 0.01788 | 0.01788 | 0.0 | 1.33 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00097871 | 0.00097871 | 0.00097871 | 0.0 | 0.07 Other | | 0.05452 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 283517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283517 -17.81366 -17.81366 3.3753581 -1.2095782 2.3249954 9.0106573 -17.81366 0 283600 -17.813715 -17.813715 -0.089399706 -0.052665699 -0.12395966 -0.091573759 -17.813715 0 283700 -17.813715 -17.813715 0.0088896545 0.0073643101 0.01112327 0.0081813833 -17.813715 0 283800 -17.813715 -17.813715 -0.0096862864 -0.0065960597 -0.010995735 -0.011467064 -17.813715 0 283900 -17.813715 -17.813715 0.0013905324 -0.0024589583 0.004324851 0.0023057044 -17.813715 0 284000 -17.813715 -17.813715 0.0006824846 0.00034962557 -0.00024430603 0.0019421343 -17.813715 0 284099 -17.813715 -17.813715 -9.8144992e-05 -4.7042887e-05 -0.00031931844 7.1926354e-05 -17.813715 0 Loop time of 1.35817 on 1 procs for 582 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 = -17.8136597682 -17.8137151387 -17.8137151387 Force two-norm initial, final = 0.0405119 1.70159e-06 Force max component initial, final = 0.0383264 1.35833e-06 Final line search alpha, max atom move = 1 1.35833e-06 Iterations, force evaluations = 582 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2766 | 1.2766 | 1.2766 | 0.0 | 94.00 Neigh | 0.0052969 | 0.0052969 | 0.0052969 | 0.0 | 0.39 Comm | 0.018607 | 0.018607 | 0.018607 | 0.0 | 1.37 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00098181 | 0.00098181 | 0.00098181 | 0.0 | 0.07 Other | | 0.05655 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 284099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284099 -17.81284 -17.81284 0.32749171 -0.97648173 -0.14007615 2.099033 -17.81284 0 284100 -17.81284 -17.81284 -0.29556246 -0.32463023 -0.19125914 -0.370798 -17.81284 0 284200 -17.812845 -17.812845 0.0021780534 0.0020587807 0.0017890343 0.0026863453 -17.812845 0 284300 -17.812845 -17.812845 -0.00085952897 -0.00093556561 -0.00083088151 -0.0008121398 -17.812845 0 284400 -17.812845 -17.812845 0.00016476423 0.00020579114 0.00018727255 0.00010122899 -17.812845 0 284500 -17.812845 -17.812845 2.9173965e-05 4.6430847e-05 1.1833133e-05 2.9257916e-05 -17.812845 0 284541 -17.812845 -17.812845 4.0146225e-05 0.00011433494 -5.1313724e-05 5.7417457e-05 -17.812845 0 Loop time of 1.0742 on 1 procs for 442 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 = -17.8128401177 -17.8128449395 -17.8128449395 Force two-norm initial, final = 0.010116 5.88227e-07 Force max component initial, final = 0.00892919 4.86389e-07 Final line search alpha, max atom move = 1 4.86389e-07 Iterations, force evaluations = 442 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0174 | 1.0174 | 1.0174 | 0.0 | 94.71 Neigh | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.09 Comm | 0.013094 | 0.013094 | 0.013094 | 0.0 | 1.22 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00068164 | 0.00068164 | 0.00068164 | 0.0 | 0.06 Other | | 0.0419 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 284541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 284541 -17.813442 -17.813442 -0.77944684 0.38230058 -0.36091817 -2.3597229 -17.813442 0 284600 -17.813445 -17.813445 0.047739694 0.05483472 0.026580247 0.061804114 -17.813445 0 284700 -17.813445 -17.813445 0.078825076 0.059126894 0.077587202 0.099761131 -17.813445 0 284800 -17.813445 -17.813445 0.036067653 0.044386599 0.043400277 0.020416083 -17.813445 0 284900 -17.813446 -17.813446 0.002249524 -0.0050586966 0.016445431 -0.0046381623 -17.813446 0 285000 -17.813446 -17.813446 0.0015568957 0.0028854469 0.00035307256 0.0014321676 -17.813446 0 285081 -17.813446 -17.813446 1.5074939e-05 3.5455735e-06 4.6149769e-06 3.7064266e-05 -17.813446 0 Loop time of 1.2769 on 1 procs for 540 steps with 116 atoms 96.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8134416044 -17.8134455597 -17.8134455597 Force two-norm initial, final = 0.010445 1.84298e-07 Force max component initial, final = 0.0100383 1.57673e-07 Final line search alpha, max atom move = 0.5 7.88363e-08 Iterations, force evaluations = 540 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2079 | 1.2079 | 1.2079 | 0.0 | 94.60 Neigh | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.05 Comm | 0.016228 | 0.016228 | 0.016228 | 0.0 | 1.27 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.07 Other | | 0.05108 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285081 -17.815471 -17.815471 -2.9578183 1.0794793 -2.0798068 -7.8731275 -17.815471 0 285100 -17.815509 -17.815509 0.10188446 -0.16596926 -0.10084555 0.57246819 -17.815509 0 285200 -17.815515 -17.815515 0.14719451 0.24257841 -0.28824787 0.48725298 -17.815515 0 285300 -17.815516 -17.815516 0.012359022 -0.01884883 -0.0221 0.078025897 -17.815516 0 285400 -17.815516 -17.815516 0.0042950813 -0.0034397375 0.011486859 0.0048381225 -17.815516 0 285500 -17.815516 -17.815516 0.013488472 0.012915533 0.023788248 0.0037616342 -17.815516 0 285600 -17.815516 -17.815516 0.0004477195 -0.00074017186 0.0023534175 -0.00027008717 -17.815516 0 285610 -17.815516 -17.815516 0.00014770552 0.00059559009 -0.00075431908 0.00060184554 -17.815516 0 Loop time of 1.29276 on 1 procs for 529 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 = -17.8154707991 -17.8155155636 -17.8155155636 Force two-norm initial, final = 0.0354683 6.0501e-06 Force max component initial, final = 0.0334915 3.20853e-06 Final line search alpha, max atom move = 1 3.20853e-06 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2188 | 1.2188 | 1.2188 | 0.0 | 94.28 Neigh | 0.0055466 | 0.0055466 | 0.0055466 | 0.0 | 0.43 Comm | 0.01685 | 0.01685 | 0.01685 | 0.0 | 1.30 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00088096 | 0.00088096 | 0.00088096 | 0.0 | 0.07 Other | | 0.05051 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 285610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285610 -17.818948 -17.818948 -3.5743775 2.1577773 -1.0863534 -11.794556 -17.818948 0 285700 -17.819056 -17.819056 -0.17240621 -0.045856723 -0.21052689 -0.26083501 -17.819056 0 285800 -17.819058 -17.819058 0.014433763 0.080332989 -0.11472461 0.077692914 -17.819058 0 285900 -17.819059 -17.819059 -0.010889876 -0.0053969278 0.07258594 -0.099858642 -17.819059 0 286000 -17.819059 -17.819059 -0.0050708189 -0.0049739842 -0.0011269785 -0.009111494 -17.819059 0 286100 -17.819059 -17.819059 -0.0019278847 -0.002665981 -0.0021611292 -0.00095654389 -17.819059 0 286200 -17.819059 -17.819059 -0.0020347089 -0.00049325919 -0.0022291597 -0.0033817078 -17.819059 0 286300 -17.819059 -17.819059 -4.9431861e-05 -0.00014964056 -1.2331336e-05 1.3676314e-05 -17.819059 0 286316 -17.819059 -17.819059 1.0126718e-07 2.1346916e-07 -6.5654456e-07 7.4687695e-07 -17.819059 0 Loop time of 1.7679 on 1 procs for 706 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.818947612 -17.819058846 -17.819058846 Force two-norm initial, final = 0.0521265 1.49444e-07 Force max component initial, final = 0.0501675 2.82181e-08 Final line search alpha, max atom move = 0.5 1.4109e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6596 | 1.6596 | 1.6596 | 0.0 | 93.88 Neigh | 0.0067647 | 0.0067647 | 0.0067647 | 0.0 | 0.38 Comm | 0.02231 | 0.02231 | 0.02231 | 0.0 | 1.26 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0011218 | 0.0011218 | 0.0011218 | 0.0 | 0.06 Other | | 0.07791 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286316 -17.823811 -17.823811 -6.3091596 2.2692189 -3.4589702 -17.737728 -17.823811 0 286400 -17.824045 -17.824045 0.02620431 0.41034503 -0.32773249 -0.0039996062 -17.824045 0 286500 -17.824047 -17.824047 -0.082007792 -0.17584763 -0.10521682 0.035041076 -17.824047 0 286600 -17.824047 -17.824047 -0.0064655599 -0.0052648269 -0.013426498 -0.00070535435 -17.824047 0 286700 -17.824047 -17.824047 1.0348938e-05 0.002049574 -0.0022360415 0.00021751431 -17.824047 0 286800 -17.824047 -17.824047 0.00018302511 -0.00015409214 -5.2391681e-05 0.00075555914 -17.824047 0 286831 -17.824047 -17.824047 -0.00020691455 -0.0008666509 -0.00054888711 0.00079479435 -17.824047 0 Loop time of 1.22455 on 1 procs for 515 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 = -17.8238108565 -17.8240470987 -17.8240470987 Force two-norm initial, final = 0.078674 5.56435e-06 Force max component initial, final = 0.075436 3.68475e-06 Final line search alpha, max atom move = 1 3.68475e-06 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1462 | 1.1462 | 1.1462 | 0.0 | 93.60 Neigh | 0.014238 | 0.014238 | 0.014238 | 0.0 | 1.16 Comm | 0.016116 | 0.016116 | 0.016116 | 0.0 | 1.32 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.05 Other | | 0.04724 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 286831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286831 -17.83009 -17.83009 -6.2886054 5.0029312 -3.2393388 -20.629409 -17.83009 0 286900 -17.830414 -17.830414 0.059808031 0.035859134 0.11767428 0.025890675 -17.830414 0 287000 -17.830431 -17.830431 -0.085718154 -0.020259031 -0.026375525 -0.21051991 -17.830431 0 287100 -17.830432 -17.830432 -0.024168272 -0.088053683 -0.017257198 0.032806065 -17.830432 0 287200 -17.830432 -17.830432 0.026503914 0.17721703 -0.031395027 -0.06631026 -17.830432 0 287300 -17.830432 -17.830432 -0.010201676 -0.030350759 0.0031631731 -0.0034174429 -17.830432 0 287400 -17.830432 -17.830432 0.016163322 0.027425683 0.010225278 0.010839004 -17.830432 0 287500 -17.830432 -17.830432 -0.0052530535 -0.00793282 -0.0014394667 -0.0063868736 -17.830432 0 287600 -17.830432 -17.830432 5.0757763e-05 6.278094e-05 0.00020415579 -0.00011466344 -17.830432 0 287700 -17.830432 -17.830432 5.3271012e-05 -0.00012246807 9.2437102e-05 0.000189844 -17.830432 0 287800 -17.830432 -17.830432 -0.0001138346 -0.00014760272 -3.2341987e-05 -0.0001615591 -17.830432 0 287888 -17.830432 -17.830432 -3.1498597e-07 -5.8127008e-08 -3.9847777e-07 -4.8835313e-07 -17.830432 0 Loop time of 2.46487 on 1 procs for 1057 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.830089795 -17.8304324879 -17.8304324879 Force two-norm initial, final = 0.0928154 1.23315e-07 Force max component initial, final = 0.0877135 2.3344e-08 Final line search alpha, max atom move = 0.5 1.1672e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3056 | 2.3056 | 2.3056 | 0.0 | 93.54 Neigh | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.89 Comm | 0.034245 | 0.034245 | 0.034245 | 0.0 | 1.39 Output | 0.00026727 | 0.00026727 | 0.00026727 | 0.0 | 0.01 Modify | 0.0017245 | 0.0017245 | 0.0017245 | 0.0 | 0.07 Other | | 0.1012 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 287888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287888 -17.83746 -17.83746 -8.529982 4.0552771 -4.6149924 -25.030231 -17.83746 0 287900 -17.837858 -17.837858 -0.46956352 -7.7882546 3.8230312 2.5565328 -17.837858 0 288000 -17.837947 -17.837947 -0.015258554 0.03308434 -0.067948783 -0.010911218 -17.837947 0 288100 -17.837951 -17.837951 -0.018270023 -0.017756948 -0.025758796 -0.011294326 -17.837951 0 288200 -17.837951 -17.837951 -0.010371208 -0.00045536212 -0.010986153 -0.019672108 -17.837951 0 288300 -17.837951 -17.837951 0.048933441 0.033936057 0.062053299 0.050810967 -17.837951 0 288400 -17.837951 -17.837951 0.0015659709 -0.0018689234 0.0041318185 0.0024350177 -17.837951 0 288500 -17.837951 -17.837951 0.00036341617 -0.0039369961 0.00097455458 0.00405269 -17.837951 0 288546 -17.837951 -17.837951 0.0011027737 0.002049345 0.00031003729 0.00094893872 -17.837951 0 Loop time of 1.53712 on 1 procs for 658 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 = -17.8374601325 -17.8379512941 -17.8379512941 Force two-norm initial, final = 0.111307 9.81946e-06 Force max component initial, final = 0.1064 8.70793e-06 Final line search alpha, max atom move = 1 8.70793e-06 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4292 | 1.4292 | 1.4292 | 0.0 | 92.98 Neigh | 0.023451 | 0.023451 | 0.023451 | 0.0 | 1.53 Comm | 0.021564 | 0.021564 | 0.021564 | 0.0 | 1.40 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.02 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.06 Other | | 0.06174 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 288546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288546 -17.845624 -17.845624 -9.9256044 3.44022 -5.3313215 -27.885712 -17.845624 0 288600 -17.846188 -17.846188 -0.35194615 -0.54486431 0.11348237 -0.62445652 -17.846188 0 288700 -17.846222 -17.846222 -0.0096315141 -0.0058312451 -0.014972386 -0.0080909113 -17.846222 0 288800 -17.846222 -17.846222 -0.019228742 -0.083647308 0.044797814 -0.018836732 -17.846222 0 288900 -17.846222 -17.846222 -0.00013610466 -4.4857961e-05 8.6488594e-05 -0.00044994461 -17.846222 0 289000 -17.846222 -17.846222 -0.002291203 0.0014804556 -0.0038972048 -0.0044568597 -17.846222 0 289100 -17.846222 -17.846222 0.0022043642 0.0028301259 0.0014788771 0.0023040895 -17.846222 0 289200 -17.846222 -17.846222 -7.2991136e-05 -0.00010634083 -9.7581974e-05 -1.5050599e-05 -17.846222 0 289255 -17.846222 -17.846222 1.8885771e-07 -1.4459812e-06 -1.9823142e-07 2.2107858e-06 -17.846222 0 Loop time of 1.73872 on 1 procs for 709 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8456244106 -17.8462219552 -17.8462219552 Force two-norm initial, final = 0.123407 1.07777e-07 Force max component initial, final = 0.1185 2.71755e-08 Final line search alpha, max atom move = 0.5 1.35877e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6255 | 1.6255 | 1.6255 | 0.0 | 93.49 Neigh | 0.016616 | 0.016616 | 0.016616 | 0.0 | 0.96 Comm | 0.023694 | 0.023694 | 0.023694 | 0.0 | 1.36 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.08 Other | | 0.07142 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 289255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289255 -17.853817 -17.853817 -9.3605996 4.2064623 -5.8794557 -26.408805 -17.853817 0 289300 -17.854306 -17.854306 -0.40055669 0.50482378 1.2652815 -2.9717753 -17.854306 0 289400 -17.854372 -17.854372 0.22473834 0.52478281 0.84160978 -0.69217756 -17.854372 0 289500 -17.85438 -17.85438 -0.0054916262 0.0096230187 0.029296522 -0.05539442 -17.85438 0 289600 -17.85438 -17.85438 0.0094946893 0.020332226 -0.037154395 0.045306237 -17.85438 0 289700 -17.85438 -17.85438 0.0031455086 0.0017645468 0.00052131235 0.0071506668 -17.85438 0 289800 -17.85438 -17.85438 -7.5592801e-05 1.2419743e-05 -4.4548205e-07 -0.00023875266 -17.85438 0 289900 -17.85438 -17.85438 9.5562486e-06 -5.227875e-05 -2.2093058e-05 0.00010304055 -17.85438 0 289975 -17.85438 -17.85438 -9.8855915e-08 -1.4413372e-07 -1.2697137e-07 -2.5462653e-08 -17.85438 0 Loop time of 2.29249 on 1 procs for 720 steps with 116 atoms 71.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8538167764 -17.8543800474 -17.8543800474 Force two-norm initial, final = 0.118211 3.41745e-08 Force max component initial, final = 0.112185 6.49122e-09 Final line search alpha, max atom move = 0.5 3.24561e-09 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1251 | 2.1251 | 2.1251 | 0.0 | 92.70 Neigh | 0.045421 | 0.045421 | 0.045421 | 0.0 | 1.98 Comm | 0.055245 | 0.055245 | 0.055245 | 0.0 | 2.41 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.05 Other | | 0.06554 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 289975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289975 -17.86086 -17.86086 -7.5414325 5.5457046 -6.0939832 -22.076019 -17.86086 0 290000 -17.861212 -17.861212 0.38061024 0.40978317 0.27405507 0.45799248 -17.861212 0 290100 -17.861249 -17.861249 -0.30463995 -0.66781044 -0.2877483 0.041638872 -17.861249 0 290200 -17.861257 -17.861257 -0.01299659 0.017908963 -0.051216439 -0.0056822943 -17.861257 0 290300 -17.861257 -17.861257 0.00727731 0.012739971 -0.0053112594 0.014403218 -17.861257 0 290400 -17.861257 -17.861257 -0.0030199218 2.6790262e-05 -0.0044135527 -0.004673003 -17.861257 0 290500 -17.861257 -17.861257 0.0076696192 0.007892998 0.0077897123 0.0073261473 -17.861257 0 290600 -17.861257 -17.861257 -0.00020046955 -0.00046066184 -9.1367562e-05 -4.9379244e-05 -17.861257 0 290700 -17.861257 -17.861257 -2.7706157e-06 5.443797e-06 5.4989522e-05 -6.8745166e-05 -17.861257 0 290703 -17.861257 -17.861257 -3.6302348e-06 -3.6913466e-06 -4.0625614e-06 -3.1367963e-06 -17.861257 0 Loop time of 2.12612 on 1 procs for 728 steps with 116 atoms 67.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8608600435 -17.8612574948 -17.8612574948 Force two-norm initial, final = 0.10164 3.65076e-08 Force max component initial, final = 0.0937484 1.72497e-08 Final line search alpha, max atom move = 0.5 8.62485e-09 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9881 | 1.9881 | 1.9881 | 0.0 | 93.51 Neigh | 0.014032 | 0.014032 | 0.014032 | 0.0 | 0.66 Comm | 0.019272 | 0.019272 | 0.019272 | 0.0 | 0.91 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010262 | 0.0010262 | 0.0010262 | 0.0 | 0.05 Other | | 0.1035 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 31 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 : 290703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290703 -17.865093 -17.865093 -4.395995 5.7450353 -5.796422 -13.136598 -17.865093 0 290800 -17.86524 -17.86524 0.061318629 0.17914673 0.16931361 -0.16450445 -17.86524 0 290900 -17.865242 -17.865242 -0.10025009 -0.037533831 -0.012200673 -0.25101578 -17.865242 0 291000 -17.865243 -17.865243 0.0095867147 -0.016184321 -0.059411937 0.1043564 -17.865243 0 291100 -17.865243 -17.865243 0.0067424799 0.022719999 -0.0066675447 0.0041749852 -17.865243 0 291200 -17.865243 -17.865243 0.0089255778 0.00077735624 0.021192567 0.0048068107 -17.865243 0 291300 -17.865243 -17.865243 0.00061156817 -0.0001772226 0.0006095301 0.001402397 -17.865243 0 291400 -17.865243 -17.865243 8.0275732e-06 4.4946268e-05 -6.1022945e-06 -1.4761254e-05 -17.865243 0 291416 -17.865243 -17.865243 1.3562449e-05 4.144967e-05 3.3318462e-06 -4.0941693e-06 -17.865243 0 Loop time of 2.00912 on 1 procs for 713 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8650933528 -17.8652426988 -17.8652426988 Force two-norm initial, final = 0.0665257 2.4196e-07 Force max component initial, final = 0.0557718 1.75915e-07 Final line search alpha, max atom move = 0.5 8.79573e-08 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.891 | 1.891 | 1.891 | 0.0 | 94.12 Neigh | 0.031462 | 0.031462 | 0.031462 | 0.0 | 1.57 Comm | 0.021237 | 0.021237 | 0.021237 | 0.0 | 1.06 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0010948 | 0.0010948 | 0.0010948 | 0.0 | 0.05 Other | | 0.06414 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 291416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291416 -17.864938 -17.864938 -1.062515 4.3567928 -6.1590545 -1.3852833 -17.864938 0 291500 -17.864941 -17.864941 0.0017935879 0.012206546 -0.0059728913 -0.00085289126 -17.864941 0 291593 -17.864941 -17.864941 -0.00071890603 -0.0011846418 -0.00036243137 -0.00060964493 -17.864941 0 Loop time of 0.387948 on 1 procs for 177 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8649380366 -17.864941219 -17.864941219 Force two-norm initial, final = 0.0325621 7.5665e-06 Force max component initial, final = 0.0261441 5.02789e-06 Final line search alpha, max atom move = 1 5.02789e-06 Iterations, force evaluations = 177 353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36499 | 0.36499 | 0.36499 | 0.0 | 94.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0055168 | 0.0055168 | 0.0055168 | 0.0 | 1.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.10 Other | | 0.01704 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291593 -17.859767 -17.859767 7.6854577 6.0007908 -2.2032002 19.258783 -17.859767 0 291600 -17.859931 -17.859931 -0.30648801 0.14135388 -0.61024003 -0.45057786 -17.859931 0 291700 -17.86001 -17.86001 0.076885172 -0.01279528 0.14926644 0.094184352 -17.86001 0 291800 -17.860011 -17.860011 0.051589782 -0.075076699 0.034528362 0.19531768 -17.860011 0 291900 -17.860011 -17.860011 -0.0066262194 0.026126852 -0.037544107 -0.0084614031 -17.860011 0 292000 -17.860011 -17.860011 0.0012485077 -0.0094395953 0.0062526734 0.0069324448 -17.860011 0 292100 -17.860011 -17.860011 -0.0027645381 -0.0040529147 -0.0012773561 -0.0029633435 -17.860011 0 292200 -17.860011 -17.860011 0.00022895528 0.0020682399 -0.00023763891 -0.0011437351 -17.860011 0 292300 -17.860011 -17.860011 -2.5932522e-05 0.0016079659 -0.00067092834 -0.0010148352 -17.860011 0 292400 -17.860011 -17.860011 -5.0944278e-05 -3.0989594e-06 -0.00013766176 -1.2072113e-05 -17.860011 0 292487 -17.860011 -17.860011 1.8964448e-05 3.5708031e-05 2.208999e-05 -9.046783e-07 -17.860011 0 Loop time of 1.92383 on 1 procs for 894 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 = -17.8597673121 -17.8600113729 -17.8600113729 Force two-norm initial, final = 0.0873593 1.79535e-07 Force max component initial, final = 0.0817477 1.51599e-07 Final line search alpha, max atom move = 1 1.51599e-07 Iterations, force evaluations = 894 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.81 | 1.81 | 1.81 | 0.0 | 94.08 Neigh | 0.0099022 | 0.0099022 | 0.0099022 | 0.0 | 0.51 Comm | 0.025113 | 0.025113 | 0.025113 | 0.0 | 1.31 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0012381 | 0.0012381 | 0.0012381 | 0.0 | 0.06 Other | | 0.07737 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 292487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292487 -17.850356 -17.850356 11.035452 2.4721483 -1.9204801 32.554688 -17.850356 0 292500 -17.850942 -17.850942 -0.63604617 -0.29853579 -1.0253374 -0.58426538 -17.850942 0 292600 -17.851061 -17.851061 -0.21418924 -0.76874427 -0.26625775 0.39243429 -17.851061 0 292700 -17.851073 -17.851073 -0.01437059 0.57387763 -0.36721319 -0.24977622 -17.851073 0 292800 -17.851077 -17.851077 0.14253091 0.095177355 -0.17266351 0.50507889 -17.851077 0 292900 -17.851085 -17.851085 0.021409872 0.027217335 0.044591776 -0.0075794952 -17.851085 0 293000 -17.851085 -17.851085 -0.0068999817 0.020444924 -0.0013420781 -0.039802791 -17.851085 0 293100 -17.851085 -17.851085 -0.0052788261 0.0010814829 -0.0089624114 -0.0079555499 -17.851085 0 293200 -17.851085 -17.851085 -0.0066486098 -0.0068207182 -0.0078865457 -0.0052385656 -17.851085 0 293300 -17.851085 -17.851085 -0.00021040985 -0.00035972686 2.2012825e-06 -0.00027370396 -17.851085 0 293389 -17.851085 -17.851085 5.1326877e-05 1.0453034e-05 0.00012258706 2.0940541e-05 -17.851085 0 Loop time of 2.40309 on 1 procs for 902 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 = -17.8503562455 -17.8510850237 -17.8510850237 Force two-norm initial, final = 0.141362 5.42461e-07 Force max component initial, final = 0.138216 5.20643e-07 Final line search alpha, max atom move = 1 5.20643e-07 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2735 | 2.2735 | 2.2735 | 0.0 | 94.61 Neigh | 0.012657 | 0.012657 | 0.012657 | 0.0 | 0.53 Comm | 0.024781 | 0.024781 | 0.024781 | 0.0 | 1.03 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.01 Modify | 0.0012462 | 0.0012462 | 0.0012462 | 0.0 | 0.05 Other | | 0.09065 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 293389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293389 -17.838439 -17.838439 14.950945 1.6670195 -0.3951022 43.580916 -17.838439 0 293400 -17.839381 -17.839381 -12.354526 -20.938495 -23.239765 7.1146827 -17.839381 0 293500 -17.839675 -17.839675 -0.27782898 -1.7371964 -1.0286969 1.9324063 -17.839675 0 293600 -17.839681 -17.839681 0.011066249 0.0082628759 0.030212936 -0.0052770658 -17.839681 0 293700 -17.839681 -17.839681 0.016609181 -0.022124344 0.024198346 0.047753542 -17.839681 0 293800 -17.839681 -17.839681 -0.012243067 -0.001406794 -0.0019439669 -0.03337844 -17.839681 0 293900 -17.839681 -17.839681 -0.0038390961 -0.0040671772 -0.0033754783 -0.0040746327 -17.839681 0 294000 -17.839681 -17.839681 -0.0046976904 -0.0053417679 -0.0065998859 -0.0021514176 -17.839681 0 294100 -17.839681 -17.839681 -0.00082258216 -0.00062327012 -0.001165085 -0.00067939138 -17.839681 0 294109 -17.839681 -17.839681 7.5163694e-05 0.00014064698 -0.00016423457 0.00024907867 -17.839681 0 Loop time of 1.63949 on 1 procs for 720 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 = -17.8384385642 -17.839680907 -17.839680907 Force two-norm initial, final = 0.188529 1.4354e-06 Force max component initial, final = 0.185091 1.05778e-06 Final line search alpha, max atom move = 1 1.05778e-06 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5252 | 1.5252 | 1.5252 | 0.0 | 93.03 Neigh | 0.026793 | 0.026793 | 0.026793 | 0.0 | 1.63 Comm | 0.022273 | 0.022273 | 0.022273 | 0.0 | 1.36 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0010891 | 0.0010891 | 0.0010891 | 0.0 | 0.07 Other | | 0.06393 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 294109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294109 -17.825946 -17.825946 16.391013 0.012983176 0.53411262 48.625944 -17.825946 0 294200 -17.827426 -17.827426 0.11166901 0.1279468 0.26303587 -0.055975635 -17.827426 0 294300 -17.827435 -17.827435 -0.050907734 -0.080908776 -0.099911321 0.028096894 -17.827435 0 294400 -17.827436 -17.827436 0.0073364443 0.016560845 0.0068844121 -0.0014359246 -17.827436 0 294500 -17.827436 -17.827436 -0.0013245779 -0.0081098858 -0.00718454 0.011320692 -17.827436 0 294600 -17.827436 -17.827436 0.0059165589 0.005131868 0.0044593476 0.0081584612 -17.827436 0 294700 -17.827436 -17.827436 0.0001008677 0.00026008369 0.0003091592 -0.00026663979 -17.827436 0 294800 -17.827436 -17.827436 -0.00010569708 -6.3888367e-05 -7.1689013e-05 -0.00018151386 -17.827436 0 294891 -17.827436 -17.827436 3.4142998e-05 0.00012512733 4.4032884e-05 -6.6731222e-05 -17.827436 0 Loop time of 1.76453 on 1 procs for 782 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 = -17.8259455677 -17.827435643 -17.827435643 Force two-norm initial, final = 0.210204 6.62213e-07 Force max component initial, final = 0.206613 5.32006e-07 Final line search alpha, max atom move = 1 5.32006e-07 Iterations, force evaluations = 782 1561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6354 | 1.6354 | 1.6354 | 0.0 | 92.68 Neigh | 0.029933 | 0.029933 | 0.029933 | 0.0 | 1.70 Comm | 0.02542 | 0.02542 | 0.02542 | 0.0 | 1.44 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0012715 | 0.0012715 | 0.0012715 | 0.0 | 0.07 Other | | 0.07226 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 67 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 : 294891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294891 -17.81399 -17.81399 16.973839 0.095201127 1.6562642 49.170051 -17.81399 0 294900 -17.815031 -17.815031 0.45387099 3.1975859 3.6430203 -5.4789932 -17.815031 0 295000 -17.81545 -17.81545 0.77154442 2.7407128 -3.0592804 2.6332008 -17.81545 0 295100 -17.815481 -17.815481 -0.014019031 0.084939012 -0.051497855 -0.075498248 -17.815481 0 295200 -17.815481 -17.815481 0.046197482 0.037960623 0.086965666 0.013666156 -17.815481 0 295300 -17.815482 -17.815482 -0.0029005837 0.0025340778 -0.018675515 0.0074396862 -17.815482 0 295400 -17.815482 -17.815482 -0.0047735329 -0.0099845424 -0.0075182039 0.0031821475 -17.815482 0 295411 -17.815482 -17.815482 0.00041090119 -0.00024075298 0.0014855828 -1.2126277e-05 -17.815482 0 Loop time of 1.44073 on 1 procs for 520 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 = -17.813990105 -17.8154816484 -17.8154816484 Force two-norm initial, final = 0.212662 8.00884e-06 Force max component initial, final = 0.209032 6.31856e-06 Final line search alpha, max atom move = 1 6.31856e-06 Iterations, force evaluations = 520 1038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.273 | 1.273 | 1.273 | 0.0 | 88.36 Neigh | 0.038122 | 0.038122 | 0.038122 | 0.0 | 2.65 Comm | 0.031752 | 0.031752 | 0.031752 | 0.0 | 2.20 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.016866 | 0.016866 | 0.016866 | 0.0 | 1.17 Other | | 0.08078 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 295411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295411 -17.803244 -17.803244 14.988901 -2.080805 1.1915348 45.855972 -17.803244 0 295500 -17.804509 -17.804509 -0.20701874 -4.6452829 2.4426197 1.581607 -17.804509 0 295600 -17.804535 -17.804535 0.070718299 0.11138979 0.069162353 0.031602752 -17.804535 0 295700 -17.804535 -17.804535 -0.0057421042 0.18971442 0.11370651 -0.32064724 -17.804535 0 295800 -17.804535 -17.804535 0.0017030976 0.00084205776 0.0025284609 0.001738774 -17.804535 0 295900 -17.804535 -17.804535 0.00096332245 0.0012521635 0.0010430511 0.00059475279 -17.804535 0 295926 -17.804535 -17.804535 0.00019045408 0.00011691237 0.00030161945 0.00015283043 -17.804535 0 Loop time of 1.24971 on 1 procs for 515 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 = -17.8032440533 -17.8045352038 -17.8045352038 Force two-norm initial, final = 0.198494 1.63222e-06 Force max component initial, final = 0.195049 1.28354e-06 Final line search alpha, max atom move = 1 1.28354e-06 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1594 | 1.1594 | 1.1594 | 0.0 | 92.77 Neigh | 0.028808 | 0.028808 | 0.028808 | 0.0 | 2.31 Comm | 0.016041 | 0.016041 | 0.016041 | 0.0 | 1.28 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00069523 | 0.00069523 | 0.00069523 | 0.0 | 0.06 Other | | 0.04467 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 295926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295926 -17.793966 -17.793966 12.809679 -3.204715 0.89186977 40.741882 -17.793966 0 296000 -17.794948 -17.794948 -0.20426794 -0.51083359 -0.2893479 0.18737768 -17.794948 0 296100 -17.794984 -17.794984 0.021002508 0.003527679 0.062058189 -0.0025783443 -17.794984 0 296200 -17.794984 -17.794984 0.016691615 0.0072882927 0.070666994 -0.027880443 -17.794984 0 296300 -17.794984 -17.794984 0.010954864 0.011213822 0.007186318 0.014464452 -17.794984 0 296400 -17.794984 -17.794984 -0.000300868 0.0011517127 -0.0012876787 -0.000766638 -17.794984 0 296500 -17.794984 -17.794984 0.00014746457 -0.00037733826 0.00030331501 0.00051641697 -17.794984 0 296501 -17.794984 -17.794984 -0.00094582069 -0.0012279812 -0.0011424093 -0.00046707153 -17.794984 0 Loop time of 1.37715 on 1 procs for 575 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 = -17.7939655342 -17.7949837958 -17.7949837958 Force two-norm initial, final = 0.176712 7.5613e-06 Force max component initial, final = 0.173388 5.22877e-06 Final line search alpha, max atom move = 1 5.22877e-06 Iterations, force evaluations = 575 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.269 | 1.269 | 1.269 | 0.0 | 92.14 Neigh | 0.025984 | 0.025984 | 0.025984 | 0.0 | 1.89 Comm | 0.032055 | 0.032055 | 0.032055 | 0.0 | 2.33 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.05 Other | | 0.04925 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 296501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296501 -17.786082 -17.786082 11.247202 -2.5491608 1.0348884 35.255879 -17.786082 0 296600 -17.786845 -17.786845 0.18841542 -0.30812476 0.37200542 0.5013656 -17.786845 0 296700 -17.786848 -17.786848 0.027591097 0.045906354 -0.00025369339 0.037120631 -17.786848 0 296800 -17.786848 -17.786848 0.040969569 0.038130139 0.024011257 0.060767312 -17.786848 0 296900 -17.786848 -17.786848 0.039714063 0.028163708 0.05318249 0.03779599 -17.786848 0 297000 -17.786848 -17.786848 0.027669793 0.032016429 0.0045060751 0.046486875 -17.786848 0 297100 -17.786848 -17.786848 0.0076859162 -0.0098178591 0.0086997298 0.024175878 -17.786848 0 297200 -17.786848 -17.786848 8.0179523e-05 -0.00022255468 -0.00045355289 0.00091664614 -17.786848 0 297294 -17.786848 -17.786848 8.9118067e-07 2.058189e-06 3.7657541e-08 5.7769544e-07 -17.786848 0 Loop time of 1.78359 on 1 procs for 793 steps with 116 atoms 98.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7860824769 -17.7868483136 -17.7868483136 Force two-norm initial, final = 0.152887 1.44032e-08 Force max component initial, final = 0.150108 8.76715e-09 Final line search alpha, max atom move = 0.5 4.38357e-09 Iterations, force evaluations = 793 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6664 | 1.6664 | 1.6664 | 0.0 | 93.43 Neigh | 0.018804 | 0.018804 | 0.018804 | 0.0 | 1.05 Comm | 0.024173 | 0.024173 | 0.024173 | 0.0 | 1.36 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.08 Other | | 0.0727 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 297294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 297294 -17.779612 -17.779612 8.5020916 -3.005731 0.38818406 28.123822 -17.779612 0 297300 -17.779962 -17.779962 -5.6536447 -9.4028546 -9.7479123 2.1898327 -17.779962 0 297400 -17.780138 -17.780138 0.72721676 -0.0079206392 1.2515918 0.93797909 -17.780138 0 297500 -17.780139 -17.780139 0.0015679486 -0.0021993129 0.008571627 -0.0016684682 -17.780139 0 297600 -17.780139 -17.780139 -0.006684774 0.0087215169 0.0023542332 -0.031130072 -17.780139 0 297700 -17.780139 -17.780139 -0.017798094 0.0056438941 -0.024308314 -0.034729862 -17.780139 0 297800 -17.780139 -17.780139 -2.980183e-05 -5.9114773e-05 4.5485123e-05 -7.577584e-05 -17.780139 0 297900 -17.780139 -17.780139 -1.1246104e-05 -6.8200284e-05 1.3843541e-05 2.0618429e-05 -17.780139 0 298000 -17.780139 -17.780139 1.1641418e-10 -2.4465339e-09 7.8281038e-10 2.0129661e-09 -17.780139 0 Loop time of 1.53531 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.7796117599 -17.7801391672 -17.7801391672 Force two-norm initial, final = 0.1224 4.08206e-10 Force max component initial, final = 0.119791 1.01567e-10 Final line search alpha, max atom move = 0.5 5.07837e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4409 | 1.4409 | 1.4409 | 0.0 | 93.85 Neigh | 0.012755 | 0.012755 | 0.012755 | 0.0 | 0.83 Comm | 0.019652 | 0.019652 | 0.019652 | 0.0 | 1.28 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.06 Other | | 0.06089 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 298000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298000 -17.774543 -17.774543 6.5151904 -2.6569939 0.19417894 22.008386 -17.774543 0 298100 -17.774861 -17.774861 -0.017909597 0.17822526 -0.052353043 -0.179601 -17.774861 0 298200 -17.774862 -17.774862 0.0093144847 0.030441241 0.065368637 -0.067866425 -17.774862 0 298300 -17.774862 -17.774862 0.020529677 0.036548161 0.0022215752 0.022819294 -17.774862 0 298400 -17.774863 -17.774863 0.00068119869 -0.0019582437 0.00248301 0.0015188297 -17.774863 0 298500 -17.774863 -17.774863 0.00015829682 -0.00097411016 0.0019775901 -0.00052858949 -17.774863 0 298600 -17.774863 -17.774863 2.2789114e-05 -8.9337592e-05 -3.9703831e-05 0.00019740877 -17.774863 0 298601 -17.774863 -17.774863 -3.6668365e-05 0.00037228234 0.00016056752 -0.00064285495 -17.774863 0 Loop time of 1.44801 on 1 procs for 601 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 = -17.7745428472 -17.7748625231 -17.7748625231 Force two-norm initial, final = 0.0959591 3.67427e-06 Force max component initial, final = 0.0937754 2.73911e-06 Final line search alpha, max atom move = 1 2.73911e-06 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3497 | 1.3497 | 1.3497 | 0.0 | 93.21 Neigh | 0.012019 | 0.012019 | 0.012019 | 0.0 | 0.83 Comm | 0.018714 | 0.018714 | 0.018714 | 0.0 | 1.29 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.07 Other | | 0.06637 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 298601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298601 -17.770768 -17.770768 5.3757715 -1.5928259 0.50330642 17.216834 -17.770768 0 298700 -17.770957 -17.770957 0.015757594 0.025302524 -0.036338983 0.058309242 -17.770957 0 298800 -17.770957 -17.770957 0.0065197969 0.0017733198 0.010084009 0.0077020622 -17.770957 0 298900 -17.770957 -17.770957 0.00019472677 0.0016003696 0.00046325839 -0.0014794477 -17.770957 0 298952 -17.770957 -17.770957 0.00047976491 0.00066641221 0.00068807644 8.4806097e-05 -17.770957 0 Loop time of 0.890182 on 1 procs for 351 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 = -17.7707679875 -17.7709570045 -17.7709570045 Force two-norm initial, final = 0.0748023 6.23239e-06 Force max component initial, final = 0.073378 2.93314e-06 Final line search alpha, max atom move = 1 2.93314e-06 Iterations, force evaluations = 351 701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83887 | 0.83887 | 0.83887 | 0.0 | 94.24 Neigh | 0.0096986 | 0.0096986 | 0.0096986 | 0.0 | 1.09 Comm | 0.01006 | 0.01006 | 0.01006 | 0.0 | 1.13 Output | 8.5592e-05 | 8.5592e-05 | 8.5592e-05 | 0.0 | 0.01 Modify | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.05 Other | | 0.03104 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 298952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298952 -17.768274 -17.768274 3.5517501 -1.0826012 0.32455948 11.413292 -17.768274 0 299000 -17.768356 -17.768356 0.0004450072 1.1025352 0.27679986 -1.378 -17.768356 0 299100 -17.768357 -17.768357 0.098602125 0.094170794 0.11598353 0.085652053 -17.768357 0 299200 -17.768358 -17.768358 0.070486639 0.014743329 0.11748946 0.07922713 -17.768358 0 299300 -17.768358 -17.768358 0.028846952 0.013317768 0.033382783 0.039840305 -17.768358 0 299400 -17.768358 -17.768358 0.0036869767 0.0085202125 0.0066858077 -0.0041450902 -17.768358 0 299500 -17.768358 -17.768358 0.00097562296 0.0015562089 0.0012645573 0.00010610265 -17.768358 0 299537 -17.768358 -17.768358 0.00081113037 0.0014443468 0.0012201104 -0.00023106612 -17.768358 0 Loop time of 1.44555 on 1 procs for 585 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7682739751 -17.7683583398 -17.7683583398 Force two-norm initial, final = 0.0496002 9.4346e-06 Force max component initial, final = 0.0486537 6.15806e-06 Final line search alpha, max atom move = 1 6.15806e-06 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3549 | 1.3549 | 1.3549 | 0.0 | 93.73 Neigh | 0.00302 | 0.00302 | 0.00302 | 0.0 | 0.21 Comm | 0.034992 | 0.034992 | 0.034992 | 0.0 | 2.42 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00090528 | 0.00090528 | 0.00090528 | 0.0 | 0.06 Other | | 0.05155 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 299537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299537 -17.767009 -17.767009 1.7988204 -0.54254578 0.15039489 5.7886121 -17.767009 0 299600 -17.767031 -17.767031 -0.012472253 -0.086112256 0.023304032 0.025391466 -17.767031 0 299700 -17.767031 -17.767031 -0.0095724869 -0.015320283 -0.010221876 -0.003175301 -17.767031 0 299800 -17.767031 -17.767031 0.0073648124 0.011024748 0.0067893529 0.0042803362 -17.767031 0 299900 -17.767031 -17.767031 0.00043283296 0.0047233281 4.0297792e-05 -0.003465127 -17.767031 0 300000 -17.767031 -17.767031 -2.1055129e-06 -1.4280529e-05 0.00012444664 -0.00011648265 -17.767031 0 300024 -17.767031 -17.767031 2.2437416e-05 3.4677534e-05 2.8220665e-05 4.4140501e-06 -17.767031 0 Loop time of 1.23474 on 1 procs for 487 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 = -17.7670088566 -17.7670309594 -17.7670309594 Force two-norm initial, final = 0.0251537 3.27898e-07 Force max component initial, final = 0.0246798 1.4786e-07 Final line search alpha, max atom move = 1 1.4786e-07 Iterations, force evaluations = 487 973 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1384 | 1.1384 | 1.1384 | 0.0 | 92.20 Neigh | 0.003077 | 0.003077 | 0.003077 | 0.0 | 0.25 Comm | 0.01348 | 0.01348 | 0.01348 | 0.0 | 1.09 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.06 Other | | 0.07893 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300024 -17.766955 -17.766955 0.10416937 -0.00095735386 -0.020208965 0.33367444 -17.766955 0 300100 -17.766955 -17.766955 0.0043877325 0.00095628048 0.0080550613 0.0041518556 -17.766955 0 300200 -17.766955 -17.766955 0.0002517847 0.002457232 -0.00088927271 -0.00081260522 -17.766955 0 300254 -17.766955 -17.766955 -0.00071087431 -0.00022601145 -0.0011989037 -0.00070770779 -17.766955 0 Loop time of 0.554147 on 1 procs for 230 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 = -17.7669552451 -17.7669553212 -17.7669553212 Force two-norm initial, final = 0.00144652 6.0695e-06 Force max component initial, final = 0.00142273 5.11194e-06 Final line search alpha, max atom move = 1 5.11194e-06 Iterations, force evaluations = 230 459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52754 | 0.52754 | 0.52754 | 0.0 | 95.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0060716 | 0.0060716 | 0.0060716 | 0.0 | 1.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.01 Modify | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.05 Other | | 0.02021 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300254 -17.768113 -17.768113 -1.545037 0.52413228 -0.18587231 -4.973371 -17.768113 0 300300 -17.768129 -17.768129 -0.03912178 -0.1234229 -0.041333929 0.047391487 -17.768129 0 300400 -17.76813 -17.76813 -0.0032158669 0.0014669267 -0.01387253 0.0027580022 -17.76813 0 300500 -17.76813 -17.76813 0.00045316468 0.001563504 0.0016820527 -0.0018860627 -17.76813 0 300560 -17.76813 -17.76813 -0.00086947159 -0.0020798856 -0.0004316854 -9.6843789e-05 -17.76813 0 Loop time of 0.698296 on 1 procs for 306 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 = -17.7681131332 -17.7681299932 -17.7681299932 Force two-norm initial, final = 0.0216422 1.00914e-05 Force max component initial, final = 0.0212057 8.86768e-06 Final line search alpha, max atom move = 1 8.86768e-06 Iterations, force evaluations = 306 612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66114 | 0.66114 | 0.66114 | 0.0 | 94.68 Neigh | 0.00177 | 0.00177 | 0.00177 | 0.0 | 0.25 Comm | 0.0085752 | 0.0085752 | 0.0085752 | 0.0 | 1.23 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.06 Other | | 0.02631 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300560 -17.7705 -17.7705 -3.1618865 1.010593 -0.34494908 -10.151303 -17.7705 0 300600 -17.770567 -17.770567 0.092531595 0.060032309 0.10287996 0.11468251 -17.770567 0 300700 -17.770569 -17.770569 0.092615945 0.080130261 0.1766382 0.02107937 -17.770569 0 300800 -17.770571 -17.770571 -0.085398915 -0.091060273 -0.070317635 -0.094818838 -17.770571 0 300900 -17.770572 -17.770572 0.03462337 0.049486824 0.0065457317 0.047837555 -17.770572 0 301000 -17.770572 -17.770572 -0.0047347338 -0.0049184749 -0.005566648 -0.0037190785 -17.770572 0 301100 -17.770572 -17.770572 0.00046838399 0.0013717435 0.0018046422 -0.0017712337 -17.770572 0 301200 -17.770572 -17.770572 0.0019498779 0.00092553125 0.00064488755 0.0042792148 -17.770572 0 301300 -17.770572 -17.770572 0.0017570174 0.00214854 0.0011870863 0.0019354258 -17.770572 0 301400 -17.770572 -17.770572 4.6893552e-06 -0.00043256073 7.4730101e-05 0.00037189869 -17.770572 0 301500 -17.770572 -17.770572 -0.0005184829 -0.00039103511 -0.0008774287 -0.00028698488 -17.770572 0 301600 -17.770572 -17.770572 -6.2408078e-05 3.5944034e-05 8.7246415e-06 -0.00023189291 -17.770572 0 301617 -17.770572 -17.770572 -2.6398995e-07 -2.0785476e-07 -4.6087699e-07 -1.232381e-07 -17.770572 0 Loop time of 2.45275 on 1 procs for 1057 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7705000104 -17.7705717567 -17.7705717567 Force two-norm initial, final = 0.044144 1.1019e-07 Force max component initial, final = 0.0432808 2.50477e-08 Final line search alpha, max atom move = 0.5 1.25238e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3271 | 2.3271 | 2.3271 | 0.0 | 94.88 Neigh | 0.00388 | 0.00388 | 0.00388 | 0.0 | 0.16 Comm | 0.0301 | 0.0301 | 0.0301 | 0.0 | 1.23 Output | 0.00026751 | 0.00026751 | 0.00026751 | 0.0 | 0.01 Modify | 0.001549 | 0.001549 | 0.001549 | 0.0 | 0.06 Other | | 0.08991 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 301617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301617 -17.774149 -17.774149 -4.7570695 1.444543 -0.49939978 -15.216352 -17.774149 0 301700 -17.774313 -17.774313 -0.023086855 0.15894867 -0.071672863 -0.15653637 -17.774313 0 301800 -17.774314 -17.774314 -0.02626493 -0.046191693 -0.057594005 0.024990908 -17.774314 0 301900 -17.774314 -17.774314 -0.0013505079 -0.0022221598 -0.0010961123 -0.00073325177 -17.774314 0 302000 -17.774314 -17.774314 0.0023332358 0.0030129845 0.0023273352 0.0016593879 -17.774314 0 302100 -17.774314 -17.774314 -0.00010270331 -4.9221899e-05 -0.00020327314 -5.5614905e-05 -17.774314 0 302200 -17.774314 -17.774314 2.5227734e-06 2.8706692e-06 3.6856418e-06 1.0120091e-06 -17.774314 0 302210 -17.774314 -17.774314 3.3812735e-06 3.3153399e-06 3.9179921e-06 2.9104885e-06 -17.774314 0 Loop time of 1.20043 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7741494155 -17.7743137801 -17.7743137801 Force two-norm initial, final = 0.0661366 2.52562e-08 Force max component initial, final = 0.0648672 1.66993e-08 Final line search alpha, max atom move = 1 1.66993e-08 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.128 | 1.128 | 1.128 | 0.0 | 93.96 Neigh | 0.0059235 | 0.0059235 | 0.0059235 | 0.0 | 0.49 Comm | 0.016698 | 0.016698 | 0.016698 | 0.0 | 1.39 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00088716 | 0.00088716 | 0.00088716 | 0.0 | 0.07 Other | | 0.04883 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 302210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302210 -17.779106 -17.779106 -6.3376979 1.7982202 -0.64709901 -20.164215 -17.779106 0 302300 -17.779396 -17.779396 -0.41714142 0.11183607 0.12070289 -1.4839632 -17.779396 0 302400 -17.779401 -17.779401 -0.057442193 -0.13638153 -0.13816382 0.10221877 -17.779401 0 302500 -17.779401 -17.779401 0.073983867 0.0734562 0.073623158 0.074872243 -17.779401 0 302600 -17.779401 -17.779401 0.0067417002 -0.0015060562 -0.0098349427 0.0315661 -17.779401 0 302700 -17.779401 -17.779401 0.018750206 0.0077730653 -0.044012945 0.092490499 -17.779401 0 302800 -17.779401 -17.779401 0.0094356376 0.0060710095 -0.016478521 0.038714424 -17.779401 0 302900 -17.779401 -17.779401 0.0034837691 0.00031980508 -0.0049558623 0.015087365 -17.779401 0 303000 -17.779401 -17.779401 0.00059771957 0.00079632257 0.00086721589 0.00012962024 -17.779401 0 303100 -17.779401 -17.779401 -9.9196649e-05 -0.00015960229 -0.00014213009 4.1424371e-06 -17.779401 0 303200 -17.779401 -17.779401 2.1193492e-05 3.0720701e-05 3.2630789e-05 2.2898686e-07 -17.779401 0 303244 -17.779401 -17.779401 3.5074642e-05 -9.4571348e-06 -2.3392087e-05 0.00013807315 -17.779401 0 Loop time of 2.14564 on 1 procs for 1034 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 = -17.7791063019 -17.7794010429 -17.7794010429 Force two-norm initial, final = 0.0875904 6.01151e-07 Force max component initial, final = 0.0859423 5.88485e-07 Final line search alpha, max atom move = 1 5.88485e-07 Iterations, force evaluations = 1034 2063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0053 | 2.0053 | 2.0053 | 0.0 | 93.46 Neigh | 0.017585 | 0.017585 | 0.017585 | 0.0 | 0.82 Comm | 0.030377 | 0.030377 | 0.030377 | 0.0 | 1.42 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.07 Other | | 0.0905 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 303244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303244 -17.785462 -17.785462 -7.1698268 2.9914685 -0.6270088 -23.87394 -17.785462 0 303300 -17.785888 -17.785888 -0.57366919 0.04271608 -0.87610704 -0.8876166 -17.785888 0 303400 -17.785903 -17.785903 0.00020552025 0.0035712161 0.0019117487 -0.0048664041 -17.785903 0 303500 -17.785903 -17.785903 0.0098995629 -0.00079022444 0.010729168 0.019759745 -17.785903 0 303600 -17.785903 -17.785903 0.00011011157 0.00015285424 0.00059246045 -0.00041497998 -17.785903 0 303700 -17.785903 -17.785903 0.00012208769 7.3225947e-05 0.00014783316 0.00014520395 -17.785903 0 303800 -17.785903 -17.785903 -1.0908828e-05 -6.7892368e-05 -3.7331197e-05 7.2497082e-05 -17.785903 0 303827 -17.785903 -17.785903 2.4501556e-05 2.8445262e-05 9.1204604e-06 3.5938945e-05 -17.785903 0 Loop time of 1.22301 on 1 procs for 583 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 = -17.7854620318 -17.7859028123 -17.7859028123 Force two-norm initial, final = 0.104168 2.0705e-07 Force max component initial, final = 0.101726 1.53137e-07 Final line search alpha, max atom move = 1 1.53137e-07 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1415 | 1.1415 | 1.1415 | 0.0 | 93.33 Neigh | 0.012539 | 0.012539 | 0.012539 | 0.0 | 1.03 Comm | 0.01731 | 0.01731 | 0.01731 | 0.0 | 1.42 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.08 Other | | 0.05062 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 303827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303827 -17.79321 -17.79321 -9.4319733 2.12265 -0.90219041 -29.516379 -17.79321 0 303900 -17.793845 -17.793845 0.10523647 0.65792337 0.40144433 -0.74365828 -17.793845 0 304000 -17.793867 -17.793867 -0.40110953 -0.83489601 0.15878599 -0.52721858 -17.793867 0 304100 -17.793868 -17.793868 -0.19881126 0.13632105 -0.17325842 -0.5594964 -17.793868 0 304200 -17.79387 -17.79387 -0.01904326 -0.025739334 0.013407212 -0.044797658 -17.79387 0 304300 -17.79387 -17.79387 0.037835688 0.0267214 0.051254634 0.035531031 -17.79387 0 304400 -17.79387 -17.79387 0.0071718146 0.0057044413 0.0092516849 0.0065593177 -17.79387 0 304500 -17.79387 -17.79387 -0.0093924934 -0.0027354652 -0.017220511 -0.0082215043 -17.79387 0 304600 -17.79387 -17.79387 -0.00063543355 -0.0018218445 -0.002922789 0.0028383328 -17.79387 0 304700 -17.79387 -17.79387 -0.00043624289 -0.00041101699 -0.00012198999 -0.0007757217 -17.79387 0 304795 -17.79387 -17.79387 -1.0844411e-05 -1.3971626e-05 -8.9751819e-06 -9.5864241e-06 -17.79387 0 Loop time of 2.08914 on 1 procs for 968 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 = -17.793210001 -17.7938700944 -17.7938700944 Force two-norm initial, final = 0.128012 8.17412e-08 Force max component initial, final = 0.125729 5.94869e-08 Final line search alpha, max atom move = 1 5.94869e-08 Iterations, force evaluations = 968 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9353 | 1.9353 | 1.9353 | 0.0 | 92.64 Neigh | 0.025057 | 0.025057 | 0.025057 | 0.0 | 1.20 Comm | 0.033814 | 0.033814 | 0.033814 | 0.0 | 1.62 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.01 Modify | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.07 Other | | 0.0932 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 60 Dangerous builds = 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 : 304795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304795 -17.802378 -17.802378 -10.49023 2.7692763 -0.72745168 -33.512513 -17.802378 0 304800 -17.802935 -17.802935 -11.525228 -4.1218255 -5.5885194 -24.865339 -17.802935 0 304900 -17.803229 -17.803229 -0.21441011 0.11177515 -0.63602414 -0.11898134 -17.803229 0 305000 -17.803245 -17.803245 -0.30877323 -0.035945234 -0.58197071 -0.30840376 -17.803245 0 305100 -17.803247 -17.803247 -0.16686693 -0.1538088 -0.28681393 -0.059978045 -17.803247 0 305200 -17.803249 -17.803249 0.1032771 0.17857061 0.12120562 0.010055084 -17.803249 0 305300 -17.803249 -17.803249 -0.063760745 -0.060147701 -0.076096556 -0.055037978 -17.803249 0 305400 -17.803249 -17.803249 0.0041425946 0.0035634875 0.0034073625 0.0054569337 -17.803249 0 305500 -17.803249 -17.803249 -3.3399837e-05 -3.4159508e-05 -3.3540182e-05 -3.2499821e-05 -17.803249 0 305504 -17.803249 -17.803249 -3.5591854e-07 -5.6015896e-06 -8.2690726e-06 1.2802907e-05 -17.803249 0 Loop time of 1.45326 on 1 procs for 709 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.802377891 -17.8032491688 -17.8032491688 Force two-norm initial, final = 0.145415 2.00196e-07 Force max component initial, final = 0.142693 5.45153e-08 Final line search alpha, max atom move = 0.5 2.72576e-08 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3504 | 1.3504 | 1.3504 | 0.0 | 92.92 Neigh | 0.020706 | 0.020706 | 0.020706 | 0.0 | 1.42 Comm | 0.020333 | 0.020333 | 0.020333 | 0.0 | 1.40 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.07 Other | | 0.06068 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 50 Dangerous builds = 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 : 305504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305504 -17.812922 -17.812922 -12.890904 0.58442303 -1.0212891 -38.235847 -17.812922 0 305600 -17.814006 -17.814006 0.30739118 -0.38761773 1.1805366 0.12925464 -17.814006 0 305700 -17.814048 -17.814048 -0.16524537 -0.25597833 -0.062749363 -0.17700841 -17.814048 0 305800 -17.814049 -17.814049 -0.15495309 -0.035998101 -0.20215563 -0.22670555 -17.814049 0 305900 -17.814049 -17.814049 0.025251385 -0.039317323 0.040452193 0.074619286 -17.814049 0 306000 -17.814049 -17.814049 -0.0034432447 -0.0071268924 0.00073155808 -0.0039343998 -17.814049 0 306100 -17.814049 -17.814049 0.013631992 0.0147741 0.0189863 0.0071355754 -17.814049 0 306200 -17.814049 -17.814049 -0.0023326816 -0.0011609575 -0.0033873782 -0.0024497092 -17.814049 0 306300 -17.814049 -17.814049 -0.0065811954 -0.0080124927 -0.0010809092 -0.010650184 -17.814049 0 306400 -17.814049 -17.814049 1.294247e-06 -0.00018385029 -7.2569915e-06 0.00019499002 -17.814049 0 306472 -17.814049 -17.814049 1.3348938e-05 1.060648e-05 1.8316579e-05 1.1123757e-05 -17.814049 0 Loop time of 1.93126 on 1 procs for 968 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 = -17.8129219102 -17.8140492226 -17.8140492226 Force two-norm initial, final = 0.165279 1.15212e-07 Force max component initial, final = 0.162732 7.79189e-08 Final line search alpha, max atom move = 1 7.79189e-08 Iterations, force evaluations = 968 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7865 | 1.7865 | 1.7865 | 0.0 | 92.50 Neigh | 0.031044 | 0.031044 | 0.031044 | 0.0 | 1.61 Comm | 0.028851 | 0.028851 | 0.028851 | 0.0 | 1.49 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.01 Modify | 0.0013947 | 0.0013947 | 0.0013947 | 0.0 | 0.07 Other | | 0.08324 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 83 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306472 -17.824704 -17.824704 -13.121388 0.86023555 -1.4377356 -38.786664 -17.824704 0 306500 -17.825816 -17.825816 0.39635333 0.38976426 0.56481072 0.23448502 -17.825816 0 306600 -17.825943 -17.825943 0.062635997 0.016407982 0.086840518 0.084659491 -17.825943 0 306700 -17.82595 -17.82595 0.010882916 -0.027975502 -0.08418269 0.14480694 -17.82595 0 306800 -17.82595 -17.82595 0.10684363 0.1224319 0.058486439 0.13961254 -17.82595 0 306900 -17.82595 -17.82595 0.035508696 0.024611023 0.03721914 0.044695925 -17.82595 0 307000 -17.82595 -17.82595 0.0015564704 0.0027013734 0.0018658444 0.00010219336 -17.82595 0 307100 -17.82595 -17.82595 0.00037683068 0.0013012282 0.00033699891 -0.00050773506 -17.82595 0 307184 -17.82595 -17.82595 -2.5647171e-06 -2.3995776e-06 -2.7916844e-06 -2.5028893e-06 -17.82595 0 Loop time of 1.42288 on 1 procs for 712 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8247044637 -17.8259500754 -17.8259500754 Force two-norm initial, final = 0.167931 1.06484e-07 Force max component initial, final = 0.164991 3.28185e-08 Final line search alpha, max atom move = 0.5 1.64093e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3199 | 1.3199 | 1.3199 | 0.0 | 92.77 Neigh | 0.02638 | 0.02638 | 0.02638 | 0.0 | 1.85 Comm | 0.019495 | 0.019495 | 0.019495 | 0.0 | 1.37 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00086379 | 0.00086379 | 0.00086379 | 0.0 | 0.06 Other | | 0.05603 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 307184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307184 -17.837068 -17.837068 -14.176732 -0.96580371 -0.67494631 -40.889447 -17.837068 0 307200 -17.838198 -17.838198 -0.99965869 -0.73649999 -1.1519461 -1.11053 -17.838198 0 307300 -17.8384 -17.8384 -0.13540996 -0.08725842 -0.21789337 -0.10107809 -17.8384 0 307400 -17.838403 -17.838403 0.016910848 0.046098594 -0.0081898387 0.012823787 -17.838403 0 307500 -17.838404 -17.838404 0.17043352 0.17616069 0.13890002 0.19623984 -17.838404 0 307600 -17.838404 -17.838404 0.0033790024 0.010047069 0.0059010711 -0.0058111332 -17.838404 0 307700 -17.838404 -17.838404 0.00033724148 0.0043610421 5.0094386e-05 -0.003399412 -17.838404 0 307800 -17.838404 -17.838404 0.0020316029 0.0069405 0.00071445184 -0.0015601431 -17.838404 0 307900 -17.838404 -17.838404 4.1201614e-06 -0.0010072928 0.0007009867 0.0003186666 -17.838404 0 308000 -17.838404 -17.838404 -2.345151e-05 9.3137965e-05 -4.8344389e-05 -0.0001151481 -17.838404 0 308100 -17.838404 -17.838404 -9.5788309e-07 -7.9693419e-06 1.658184e-06 3.4375087e-06 -17.838404 0 308200 -17.838404 -17.838404 -5.5699553e-07 -7.9907336e-07 -1.4800408e-06 6.0812754e-07 -17.838404 0 308241 -17.838404 -17.838404 2.60723e-10 6.0120791e-11 -1.4894315e-09 2.2114797e-09 -17.838404 0 Loop time of 2.12826 on 1 procs for 1057 steps with 116 atoms 95.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8370680469 -17.8384042991 -17.8384042991 Force two-norm initial, final = 0.176704 3.48099e-10 Force max component initial, final = 0.173844 8.73717e-11 Final line search alpha, max atom move = 0.5 4.36859e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9928 | 1.9928 | 1.9928 | 0.0 | 93.64 Neigh | 0.02185 | 0.02185 | 0.02185 | 0.0 | 1.03 Comm | 0.028762 | 0.028762 | 0.028762 | 0.0 | 1.35 Output | 0.00024271 | 0.00024271 | 0.00024271 | 0.0 | 0.01 Modify | 0.0015414 | 0.0015414 | 0.0015414 | 0.0 | 0.07 Other | | 0.08302 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 308241 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308241 -17.84908 -17.84908 -13.078938 -2.1524439 0.10471183 -37.189081 -17.84908 0 308300 -17.850185 -17.850185 0.19441573 -0.40284808 1.3947633 -0.40866808 -17.850185 0 308400 -17.85022 -17.85022 -0.013573285 -0.12499451 0.075547892 0.0087267667 -17.85022 0 308500 -17.85022 -17.85022 -0.031530299 -0.035605218 -0.034052843 -0.024932835 -17.85022 0 308600 -17.850221 -17.850221 0.09821148 0.084495868 0.12430984 0.085828733 -17.850221 0 308700 -17.850221 -17.850221 -0.0019187981 -0.0012343333 -0.0017210704 -0.0028009906 -17.850221 0 308800 -17.850221 -17.850221 -0.00016097635 -0.0001006691 -0.00011809555 -0.00026416442 -17.850221 0 308900 -17.850221 -17.850221 -3.0695898e-05 -2.325396e-05 -2.1717475e-05 -4.711626e-05 -17.850221 0 308925 -17.850221 -17.850221 3.0523069e-06 3.3770704e-05 -1.0581853e-05 -1.403193e-05 -17.850221 0 Loop time of 1.52116 on 1 procs for 684 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 = -17.8490800939 -17.850220554 -17.850220554 Force two-norm initial, final = 0.161 1.93822e-07 Force max component initial, final = 0.158027 1.43419e-07 Final line search alpha, max atom move = 1 1.43419e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.381 | 1.381 | 1.381 | 0.0 | 90.79 Neigh | 0.049968 | 0.049968 | 0.049968 | 0.0 | 3.28 Comm | 0.034299 | 0.034299 | 0.034299 | 0.0 | 2.25 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.06 Other | | 0.05489 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 308925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308925 -17.859054 -17.859054 -10.044215 -1.890447 1.4692865 -29.711484 -17.859054 0 309000 -17.859768 -17.859768 0.4906052 0.57945178 1.7742198 -0.88185599 -17.859768 0 309100 -17.859778 -17.859778 0.047058392 0.34369409 0.024770501 -0.22728942 -17.859778 0 309200 -17.859778 -17.859778 -0.028459681 0.042351783 -0.080955019 -0.046775808 -17.859778 0 309300 -17.859778 -17.859778 0.0050204071 0.0014511229 0.02004163 -0.0064315315 -17.859778 0 309400 -17.859778 -17.859778 -0.011435199 -0.020877126 -0.00044769924 -0.012980771 -17.859778 0 309500 -17.859778 -17.859778 -0.0015463199 0.0013771338 -0.011414211 0.0053981175 -17.859778 0 309600 -17.859778 -17.859778 -0.0007727902 -0.0045310571 0.00095186618 0.0012608203 -17.859778 0 309700 -17.859778 -17.859778 -0.00075332587 -0.0029434572 0.003015064 -0.0023315844 -17.859778 0 309800 -17.859778 -17.859778 -0.00016899355 -0.0029498752 0.0026226601 -0.00017976551 -17.859778 0 309900 -17.859778 -17.859778 5.832118e-05 -0.0012430492 0.00077329427 0.00064471848 -17.859778 0 310000 -17.859778 -17.859778 -0.0054471246 -0.01362453 -0.0010697799 -0.0016470637 -17.859778 0 310100 -17.859778 -17.859778 -0.00096950611 -0.0020956274 -0.0019565739 0.0011436829 -17.859778 0 310200 -17.859778 -17.859778 -0.0009660137 -0.00052736258 -0.00061287475 -0.0017578038 -17.859778 0 310300 -17.859778 -17.859778 3.1917591e-05 4.9619683e-05 5.811376e-05 -1.1980671e-05 -17.859778 0 310312 -17.859778 -17.859778 6.9386751e-06 3.1077899e-05 2.8778947e-05 -3.904082e-05 -17.859778 0 Loop time of 2.81276 on 1 procs for 1387 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8590537378 -17.8597783879 -17.8597783879 Force two-norm initial, final = 0.128822 2.68622e-07 Force max component initial, final = 0.126192 1.65829e-07 Final line search alpha, max atom move = 1 1.65829e-07 Iterations, force evaluations = 1387 2769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.638 | 2.638 | 2.638 | 0.0 | 93.79 Neigh | 0.01764 | 0.01764 | 0.01764 | 0.0 | 0.63 Comm | 0.038775 | 0.038775 | 0.038775 | 0.0 | 1.38 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.01 Modify | 0.0020335 | 0.0020335 | 0.0020335 | 0.0 | 0.07 Other | | 0.1159 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310312 -17.865255 -17.865255 -6.0454143 -3.4412699 3.0536313 -17.748604 -17.865255 0 310400 -17.865505 -17.865505 -0.23705527 0.28365206 -0.79750939 -0.19730849 -17.865505 0 310500 -17.865508 -17.865508 0.12792022 0.21619235 0.12055053 0.04701776 -17.865508 0 310600 -17.865508 -17.865508 0.044168848 0.15456533 -0.0017141649 -0.020344619 -17.865508 0 310700 -17.865508 -17.865508 -0.0070181542 -0.014806221 -0.00071393887 -0.0055343031 -17.865508 0 310800 -17.865508 -17.865508 -0.00048759125 -0.0023481282 0.00055492496 0.00033042945 -17.865508 0 310900 -17.865508 -17.865508 0.00020233109 -0.0013078461 -3.536159e-05 0.001950201 -17.865508 0 311000 -17.865508 -17.865508 1.0911457e-05 8.8196899e-06 -8.5383534e-06 3.2453035e-05 -17.865508 0 311018 -17.865508 -17.865508 -1.6410344e-08 7.4083915e-08 -6.6907569e-08 -5.6407378e-08 -17.865508 0 Loop time of 1.40855 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8652552951 -17.8655078931 -17.8655078931 Force two-norm initial, final = 0.0791633 1.53961e-08 Force max component initial, final = 0.0753558 3.52214e-09 Final line search alpha, max atom move = 0.5 1.76107e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3201 | 1.3201 | 1.3201 | 0.0 | 93.72 Neigh | 0.01012 | 0.01012 | 0.01012 | 0.0 | 0.72 Comm | 0.019138 | 0.019138 | 0.019138 | 0.0 | 1.36 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.01 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.07 Other | | 0.05797 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 311018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311018 -17.866431 -17.866431 -1.1411466 -5.5084982 4.6942303 -2.6091721 -17.866431 0 311100 -17.866438 -17.866438 -0.0051771385 0.047322275 0.0012589972 -0.064112688 -17.866438 0 311200 -17.866438 -17.866438 0.012276848 -0.01418931 0.043014338 0.0080055174 -17.866438 0 311300 -17.866438 -17.866438 0.017580781 0.033106051 -0.010639778 0.030276069 -17.866438 0 311400 -17.866439 -17.866439 -0.0002031809 -0.00027787348 0.00039226611 -0.00072393533 -17.866439 0 311500 -17.866439 -17.866439 -6.2545107e-07 0.00013804071 -5.4600455e-05 -8.5316612e-05 -17.866439 0 311522 -17.866439 -17.866439 -1.3971883e-06 -2.1960397e-06 -2.5057785e-06 5.1025334e-07 -17.866439 0 Loop time of 1.03645 on 1 procs for 504 steps with 116 atoms 97.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8664310615 -17.8664385027 -17.8664385027 Force two-norm initial, final = 0.0327255 1.81761e-08 Force max component initial, final = 0.0233829 1.06352e-08 Final line search alpha, max atom move = 0.5 5.31761e-09 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96713 | 0.96713 | 0.96713 | 0.0 | 93.31 Neigh | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 0.22 Comm | 0.012958 | 0.012958 | 0.012958 | 0.0 | 1.25 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.07 Other | | 0.0533 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 311522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311522 -17.862796 -17.862796 4.1371273 -6.1893022 6.1594416 12.441242 -17.862796 0 311600 -17.862913 -17.862913 0.18322362 0.4293111 0.61002316 -0.48966341 -17.862913 0 311700 -17.862914 -17.862914 0.080507448 0.086439288 0.1996716 -0.044588542 -17.862914 0 311800 -17.862915 -17.862915 0.023507311 -0.037562521 0.065964787 0.042119667 -17.862915 0 311900 -17.862915 -17.862915 -0.010402607 0.0074272227 0.027967288 -0.066602331 -17.862915 0 312000 -17.862915 -17.862915 0.0049118314 0.0047396812 0.0063434389 0.003652374 -17.862915 0 312028 -17.862915 -17.862915 -8.7651111e-05 -0.00018468242 0.00011568442 -0.00019395533 -17.862915 0 Loop time of 1.08831 on 1 procs for 506 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 = -17.8627964998 -17.8629145532 -17.8629145532 Force two-norm initial, final = 0.0653174 1.35667e-06 Force max component initial, final = 0.0528098 8.23253e-07 Final line search alpha, max atom move = 1 8.23253e-07 Iterations, force evaluations = 506 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.003 | 1.003 | 1.003 | 0.0 | 92.16 Neigh | 0.007273 | 0.007273 | 0.007273 | 0.0 | 0.67 Comm | 0.015585 | 0.015585 | 0.015585 | 0.0 | 1.43 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00089526 | 0.00089526 | 0.00089526 | 0.0 | 0.08 Other | | 0.06137 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 312028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312028 -17.855881 -17.855881 8.1017084 -6.3251524 6.9241597 23.706118 -17.855881 0 312100 -17.856272 -17.856272 -0.0013411747 0.089114024 0.027844154 -0.1209817 -17.856272 0 312200 -17.856279 -17.856279 0.053667662 -0.078437964 0.065777432 0.17366352 -17.856279 0 312300 -17.85628 -17.85628 0.050686798 0.054058539 0.084966989 0.013034866 -17.85628 0 312400 -17.85628 -17.85628 -0.041845097 -0.05669661 -0.048862287 -0.019976393 -17.85628 0 312500 -17.85628 -17.85628 -0.0082904873 -0.01091799 -0.026069207 0.012115736 -17.85628 0 312600 -17.85628 -17.85628 -0.014658447 -0.028468746 -0.012993887 -0.002512709 -17.85628 0 312700 -17.85628 -17.85628 -0.011765845 -0.018335275 0.0077967749 -0.024759036 -17.85628 0 312800 -17.85628 -17.85628 -0.0019750892 -0.007356216 -0.0013137985 0.0027447469 -17.85628 0 312900 -17.85628 -17.85628 0.0066379869 0.0030796406 0.0081741947 0.0086601253 -17.85628 0 313000 -17.85628 -17.85628 0.00026360393 -6.9911422e-05 0.0053611528 -0.0045004296 -17.85628 0 313100 -17.85628 -17.85628 0.002605837 0.00048863888 0.0029819489 0.0043469234 -17.85628 0 313200 -17.85628 -17.85628 5.9654833e-05 9.5665376e-05 9.4838653e-05 -1.1539532e-05 -17.85628 0 313272 -17.85628 -17.85628 0.00013434377 0.00026929476 0.00010234479 3.1391776e-05 -17.85628 0 Loop time of 2.72351 on 1 procs for 1244 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 = -17.8558807554 -17.8562798067 -17.8562798067 Force two-norm initial, final = 0.109936 1.23332e-06 Force max component initial, final = 0.100639 1.14372e-06 Final line search alpha, max atom move = 1 1.14372e-06 Iterations, force evaluations = 1244 2484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5633 | 2.5633 | 2.5633 | 0.0 | 94.12 Neigh | 0.011309 | 0.011309 | 0.011309 | 0.0 | 0.42 Comm | 0.033301 | 0.033301 | 0.033301 | 0.0 | 1.22 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.01 Modify | 0.0017533 | 0.0017533 | 0.0017533 | 0.0 | 0.06 Other | | 0.1135 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 313272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313272 -17.849223 -17.849223 8.3068522 1.78664 -0.37367447 23.507591 -17.849223 0 313300 -17.849567 -17.849567 0.11320501 0.0039506751 -0.15649757 0.49216192 -17.849567 0 313400 -17.849604 -17.849604 -0.17784161 -0.34887908 0.19387016 -0.37851591 -17.849604 0 313500 -17.849605 -17.849605 -0.051957939 -0.081203128 0.064785459 -0.13945615 -17.849605 0 313600 -17.849606 -17.849606 -0.094065851 -0.053228147 -0.0016061233 -0.22736328 -17.849606 0 313700 -17.849606 -17.849606 0.052934149 0.05233943 0.056592453 0.049870562 -17.849606 0 313800 -17.849606 -17.849606 -0.00086672729 -6.154275e-05 -0.0017628725 -0.00077576666 -17.849606 0 313900 -17.849606 -17.849606 5.1574482e-06 -1.5773782e-05 2.1615344e-05 9.6307826e-06 -17.849606 0 313976 -17.849606 -17.849606 1.1291041e-07 -2.3100879e-07 4.2066427e-07 1.4907576e-07 -17.849606 0 Loop time of 1.54802 on 1 procs for 704 steps with 116 atoms 90.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8492233998 -17.8496060582 -17.8496060582 Force two-norm initial, final = 0.101903 4.96728e-09 Force max component initial, final = 0.0998205 1.7868e-09 Final line search alpha, max atom move = 0.5 8.934e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4505 | 1.4505 | 1.4505 | 0.0 | 93.70 Neigh | 0.010681 | 0.010681 | 0.010681 | 0.0 | 0.69 Comm | 0.027407 | 0.027407 | 0.027407 | 0.0 | 1.77 Output | 0.00018549 | 0.00018549 | 0.00018549 | 0.0 | 0.01 Modify | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.06 Other | | 0.05825 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 313976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313976 -17.840183 -17.840183 11.437928 -4.3794953 6.0066455 32.686633 -17.840183 0 314000 -17.840821 -17.840821 -2.1310309 -3.0919342 0.13381199 -3.4349705 -17.840821 0 314100 -17.840894 -17.840894 0.32032563 -0.13431002 0.46310527 0.63218164 -17.840894 0 314200 -17.840896 -17.840896 -0.027394052 -0.022884464 0.019142565 -0.078440257 -17.840896 0 314300 -17.840896 -17.840896 0.0013172942 -0.0022848536 0.0029238595 0.0033128767 -17.840896 0 314400 -17.840896 -17.840896 -0.00010370993 -0.0016206712 0.0010458605 0.00026368095 -17.840896 0 314500 -17.840896 -17.840896 0.0026299134 0.0025640092 0.0028597044 0.0024660266 -17.840896 0 314600 -17.840896 -17.840896 8.1776179e-05 2.4536273e-05 0.00013285729 8.7934972e-05 -17.840896 0 314682 -17.840896 -17.840896 -5.7947526e-08 -6.173495e-08 2.9867247e-08 -1.4197487e-07 -17.840896 0 Loop time of 1.86715 on 1 procs for 706 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8401825252 -17.8408962619 -17.8408962619 Force two-norm initial, final = 0.14477 5.92079e-08 Force max component initial, final = 0.138833 1.34514e-08 Final line search alpha, max atom move = 0.5 6.72572e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7369 | 1.7369 | 1.7369 | 0.0 | 93.02 Neigh | 0.030798 | 0.030798 | 0.030798 | 0.0 | 1.65 Comm | 0.021104 | 0.021104 | 0.021104 | 0.0 | 1.13 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0010607 | 0.0010607 | 0.0010607 | 0.0 | 0.06 Other | | 0.07712 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 314682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314682 -17.831568 -17.831568 11.057665 -4.9342298 5.4762205 32.631003 -17.831568 0 314700 -17.832164 -17.832164 -0.81670459 -0.32727868 -0.5078182 -1.6150169 -17.832164 0 314800 -17.832265 -17.832265 0.0063102379 -0.0053124612 0.019066492 0.0051766825 -17.832265 0 314900 -17.832267 -17.832267 0.0032320987 -0.0046214832 -0.0059909765 0.020308756 -17.832267 0 315000 -17.832268 -17.832268 -0.024244291 -0.019615614 -0.0080967461 -0.045020512 -17.832268 0 315100 -17.832268 -17.832268 0.0099463612 0.0051496439 -0.0007593622 0.025448802 -17.832268 0 315200 -17.832268 -17.832268 -0.0052924702 -0.0063171264 -0.0085147411 -0.0010455431 -17.832268 0 315263 -17.832268 -17.832268 0.0011147466 0.00081250006 0.0012719356 0.0012598042 -17.832268 0 Loop time of 1.21218 on 1 procs for 581 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 = -17.8315679291 -17.8322676284 -17.8322676284 Force two-norm initial, final = 0.144478 8.9614e-06 Force max component initial, final = 0.138646 5.40588e-06 Final line search alpha, max atom move = 1 5.40588e-06 Iterations, force evaluations = 581 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1287 | 1.1287 | 1.1287 | 0.0 | 93.11 Neigh | 0.021128 | 0.021128 | 0.021128 | 0.0 | 1.74 Comm | 0.016104 | 0.016104 | 0.016104 | 0.0 | 1.33 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00071836 | 0.00071836 | 0.00071836 | 0.0 | 0.06 Other | | 0.04537 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 315263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315263 -17.823828 -17.823828 10.092779 -4.3194777 4.7172496 29.880566 -17.823828 0 315300 -17.824366 -17.824366 1.0006053 0.57830623 1.4337925 0.98971718 -17.824366 0 315400 -17.82441 -17.82441 0.021376684 0.36703657 -0.18042246 -0.12248406 -17.82441 0 315500 -17.824411 -17.824411 0.023989779 0.0072495333 0.050498076 0.014221729 -17.824411 0 315600 -17.824411 -17.824411 0.0087051659 0.059872134 -0.047806932 0.014050296 -17.824411 0 315700 -17.824411 -17.824411 -0.00086083918 -0.0012690707 -0.001660015 0.00034656824 -17.824411 0 315800 -17.824411 -17.824411 -3.7129606e-05 0.00053560181 0.0013364794 -0.0019834701 -17.824411 0 315900 -17.824411 -17.824411 0.00030690542 0.00022999013 5.2587607e-05 0.00063813852 -17.824411 0 316000 -17.824411 -17.824411 -0.00018736386 -0.00022140571 -0.0002356409 -0.00010504497 -17.824411 0 316094 -17.824411 -17.824411 -3.1434213e-05 -5.4225425e-05 -5.5677106e-05 1.5599891e-05 -17.824411 0 Loop time of 1.66061 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8238280558 -17.8244106805 -17.8244106805 Force two-norm initial, final = 0.131984 3.4057e-07 Force max component initial, final = 0.127004 2.36717e-07 Final line search alpha, max atom move = 1 2.36717e-07 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5492 | 1.5492 | 1.5492 | 0.0 | 93.29 Neigh | 0.017205 | 0.017205 | 0.017205 | 0.0 | 1.04 Comm | 0.023784 | 0.023784 | 0.023784 | 0.0 | 1.43 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0013034 | 0.0013034 | 0.0013034 | 0.0 | 0.08 Other | | 0.06887 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316094 -17.817325 -17.817325 8.5624108 -3.8245592 4.0411798 25.470612 -17.817325 0 316100 -17.81761 -17.81761 -4.5672631 -10.479739 -8.6272873 5.4052366 -17.81761 0 316200 -17.817743 -17.817743 0.097961355 -0.59976926 -0.28047439 1.1741277 -17.817743 0 316300 -17.817746 -17.817746 -0.16507508 -0.084975291 -0.28344232 -0.12680763 -17.817746 0 316400 -17.817749 -17.817749 -0.00095732468 0.0029921864 0.010969065 -0.016833225 -17.817749 0 316500 -17.817749 -17.817749 0.0050376558 0.0042729276 0.0061766341 0.0046634057 -17.817749 0 316600 -17.817749 -17.817749 0.0012119885 0.0013012746 0.0015583114 0.00077637954 -17.817749 0 316614 -17.817749 -17.817749 0.0009631739 0.0010692141 0.0020515082 -0.00023120056 -17.817749 0 Loop time of 1.46316 on 1 procs for 520 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 = -17.8173249462 -17.8177489069 -17.8177489069 Force two-norm initial, final = 0.112606 1.04069e-05 Force max component initial, final = 0.108296 8.72481e-06 Final line search alpha, max atom move = 1 8.72481e-06 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3946 | 1.3946 | 1.3946 | 0.0 | 95.32 Neigh | 0.011333 | 0.011333 | 0.011333 | 0.0 | 0.77 Comm | 0.014547 | 0.014547 | 0.014547 | 0.0 | 0.99 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.05 Other | | 0.0418 | | | 2.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 316614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316614 -17.812208 -17.812208 6.7643918 -2.8549088 2.9324926 20.215592 -17.812208 0 316700 -17.812472 -17.812472 0.95704277 1.0050875 0.68911186 1.1769289 -17.812472 0 316800 -17.812481 -17.812481 0.027661596 0.031530908 0.03120331 0.020250569 -17.812481 0 316900 -17.812481 -17.812481 0.042160396 0.036418506 0.086304977 0.0037577061 -17.812481 0 317000 -17.812481 -17.812481 0.043752132 0.074939623 0.019968497 0.036348274 -17.812481 0 317100 -17.812481 -17.812481 -0.00050111923 -0.0074235515 0.0022385722 0.0036816215 -17.812481 0 317183 -17.812481 -17.812481 5.7350845e-06 -4.7015922e-06 -1.7337945e-05 3.9244791e-05 -17.812481 0 Loop time of 1.26178 on 1 procs for 569 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 = -17.8122081864 -17.8124808909 -17.8124808909 Force two-norm initial, final = 0.0890962 7.06188e-07 Force max component initial, final = 0.0859779 1.6691e-07 Final line search alpha, max atom move = 1 1.6691e-07 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1866 | 1.1866 | 1.1866 | 0.0 | 94.04 Neigh | 0.011547 | 0.011547 | 0.011547 | 0.0 | 0.92 Comm | 0.015511 | 0.015511 | 0.015511 | 0.0 | 1.23 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.06 Other | | 0.04722 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 317183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317183 -17.808567 -17.808567 5.5926232 -1.3840857 2.5450665 15.616889 -17.808567 0 317200 -17.808694 -17.808694 -0.34349738 -0.50938259 0.012932123 -0.53404168 -17.808694 0 317300 -17.808718 -17.808718 -0.14920666 -0.20709783 -0.15209187 -0.088430284 -17.808718 0 317400 -17.808719 -17.808719 0.019532358 0.032820213 0.028225372 -0.0024485119 -17.808719 0 317500 -17.808719 -17.808719 0.00010296373 -0.001003325 -0.081494232 0.082806448 -17.808719 0 317600 -17.808719 -17.808719 0.0012410189 0.00032041043 0.001519601 0.0018830453 -17.808719 0 317700 -17.808719 -17.808719 -0.00061536583 -0.0010685138 -0.0016993534 0.00092176963 -17.808719 0 317800 -17.808719 -17.808719 8.2405661e-05 -0.0027056577 0.00041800439 0.0025348703 -17.808719 0 317863 -17.808719 -17.808719 -0.00033744652 -0.00036423103 -0.00013004428 -0.00051806424 -17.808719 0 Loop time of 1.50222 on 1 procs for 680 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 = -17.8085666972 -17.8087189658 -17.8087189658 Force two-norm initial, final = 0.0685193 2.86405e-06 Force max component initial, final = 0.0664357 2.2039e-06 Final line search alpha, max atom move = 1 2.2039e-06 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4187 | 1.4187 | 1.4187 | 0.0 | 94.44 Neigh | 0.0081789 | 0.0081789 | 0.0081789 | 0.0 | 0.54 Comm | 0.018541 | 0.018541 | 0.018541 | 0.0 | 1.23 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0010946 | 0.0010946 | 0.0010946 | 0.0 | 0.07 Other | | 0.05557 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 22 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317863 -17.806359 -17.806359 2.1781605 -1.7516215 0.57798355 7.7081195 -17.806359 0 317900 -17.806403 -17.806403 0.0330624 0.018492003 0.037202853 0.043492344 -17.806403 0 318000 -17.806405 -17.806405 -0.00092231216 0.019966062 -0.060823374 0.038090376 -17.806405 0 318100 -17.806405 -17.806405 -0.0048772839 0.0034158067 -0.033388772 0.015341113 -17.806405 0 318200 -17.806405 -17.806405 -0.010940171 -0.009600648 -0.018560295 -0.0046595706 -17.806405 0 318300 -17.806405 -17.806405 -0.0019372159 -0.010564592 -0.011251333 0.016004277 -17.806405 0 318400 -17.806405 -17.806405 -5.038099e-05 -0.00010702113 0.00013205321 -0.00017617505 -17.806405 0 318487 -17.806405 -17.806405 5.1944951e-05 8.2881989e-05 0.00022684034 -0.00015388748 -17.806405 0 Loop time of 1.59387 on 1 procs for 624 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 = -17.8063594844 -17.8064052184 -17.8064052184 Force two-norm initial, final = 0.0343435 1.26261e-06 Force max component initial, final = 0.0327975 9.65267e-07 Final line search alpha, max atom move = 1 9.65267e-07 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4999 | 1.4999 | 1.4999 | 0.0 | 94.11 Neigh | 0.0021014 | 0.0021014 | 0.0021014 | 0.0 | 0.13 Comm | 0.018222 | 0.018222 | 0.018222 | 0.0 | 1.14 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.06 Other | | 0.07248 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318487 -17.805566 -17.805566 1.0429002 -0.41955075 0.42636503 3.1218863 -17.805566 0 318500 -17.805572 -17.805572 0.037320405 0.062241807 0.02885322 0.020866187 -17.805572 0 318600 -17.805573 -17.805573 -0.036933988 -0.0077110317 -0.13222548 0.029134552 -17.805573 0 318700 -17.805573 -17.805573 0.00058127493 0.0062727023 -0.0017562993 -0.0027725782 -17.805573 0 318800 -17.805573 -17.805573 0.0024734883 0.0012528494 0.0039187883 0.0022488272 -17.805573 0 318900 -17.805573 -17.805573 -0.0017625361 -0.0021260076 -0.0012682376 -0.0018933633 -17.805573 0 319000 -17.805573 -17.805573 -6.7068437e-05 -0.00012250687 5.3924774e-05 -0.00013262321 -17.805573 0 319100 -17.805573 -17.805573 8.0991981e-05 0.00031663229 -4.5707324e-05 -2.7949028e-05 -17.805573 0 319198 -17.805573 -17.805573 1.6778008e-08 5.2876653e-07 -1.2687372e-06 7.9030468e-07 -17.805573 0 Loop time of 1.62225 on 1 procs for 711 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8055662248 -17.8055729179 -17.8055729179 Force two-norm initial, final = 0.013734 2.29517e-08 Force max component initial, final = 0.0132845 6.45015e-09 Final line search alpha, max atom move = 0.5 3.22508e-09 Iterations, force evaluations = 711 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.527 | 1.527 | 1.527 | 0.0 | 94.13 Neigh | 0.0030191 | 0.0030191 | 0.0030191 | 0.0 | 0.19 Comm | 0.022396 | 0.022396 | 0.022396 | 0.0 | 1.38 Output | 0.00030589 | 0.00030589 | 0.00030589 | 0.0 | 0.02 Modify | 0.0011039 | 0.0011039 | 0.0011039 | 0.0 | 0.07 Other | | 0.06846 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319198 -17.806203 -17.806203 -0.05269539 0.49754133 0.69884861 -1.3544761 -17.806203 0 319200 -17.806204 -17.806204 -1.0041065 -0.7655481 -1.3608274 -0.88594393 -17.806204 0 319300 -17.806206 -17.806206 0.0036617131 0.0047655814 0.0024276621 0.0037918958 -17.806206 0 319400 -17.806206 -17.806206 -0.0016402596 -0.00061800761 0.0055813291 -0.0098841003 -17.806206 0 319500 -17.806206 -17.806206 -0.00024168587 -0.0006950573 -0.00014313381 0.0001131335 -17.806206 0 319600 -17.806206 -17.806206 -0.00011697405 -0.00010027688 -9.1426131e-05 -0.00015921913 -17.806206 0 319632 -17.806206 -17.806206 3.8326452e-05 -0.00016084973 -5.5967133e-05 0.00033179622 -17.806206 0 Loop time of 0.979188 on 1 procs for 434 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 = -17.8062034349 -17.8062059816 -17.8062059816 Force two-norm initial, final = 0.00702037 1.60315e-06 Force max component initial, final = 0.00576391 1.41196e-06 Final line search alpha, max atom move = 1 1.41196e-06 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90676 | 0.90676 | 0.90676 | 0.0 | 92.60 Neigh | 0.00098395 | 0.00098395 | 0.00098395 | 0.0 | 0.10 Comm | 0.028814 | 0.028814 | 0.028814 | 0.0 | 2.94 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00077462 | 0.00077462 | 0.00077462 | 0.0 | 0.08 Other | | 0.04174 | | | 4.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 319632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319632 -17.808228 -17.808228 -2.5736365 1.1285107 -1.0576509 -7.7917691 -17.808228 0 319700 -17.808269 -17.808269 -0.41058356 -0.43753293 -0.38396891 -0.41024884 -17.808269 0 319800 -17.80827 -17.80827 -0.15304204 -0.087017576 -0.051277247 -0.3208313 -17.80827 0 319900 -17.808271 -17.808271 0.092366184 0.15207263 0.051854272 0.073171646 -17.808271 0 320000 -17.808271 -17.808271 -0.0059651701 0.0042886517 -0.012059401 -0.010124761 -17.808271 0 320100 -17.808271 -17.808271 -0.0025529721 -0.0089387417 0.0063288509 -0.0050490256 -17.808271 0 320200 -17.808271 -17.808271 -0.00029395906 -0.001630317 0.00051475204 0.00023368776 -17.808271 0 320239 -17.808271 -17.808271 -0.00010444723 -9.7529319e-05 -0.00011120967 -0.0001046027 -17.808271 0 Loop time of 1.45419 on 1 procs for 607 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 = -17.8082278889 -17.8082713004 -17.8082713004 Force two-norm initial, final = 0.0343235 8.80555e-07 Force max component initial, final = 0.0331573 4.73202e-07 Final line search alpha, max atom move = 1 4.73202e-07 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3412 | 1.3412 | 1.3412 | 0.0 | 92.23 Neigh | 0.0048077 | 0.0048077 | 0.0048077 | 0.0 | 0.33 Comm | 0.031487 | 0.031487 | 0.031487 | 0.0 | 2.17 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0010304 | 0.0010304 | 0.0010304 | 0.0 | 0.07 Other | | 0.07556 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 320239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320239 -17.811643 -17.811643 -4.2801367 1.847782 -1.7649898 -12.923202 -17.811643 0 320300 -17.811763 -17.811763 0.011436267 -0.061415666 0.12970285 -0.033978386 -17.811763 0 320400 -17.811764 -17.811764 -0.065256345 -0.02972379 -0.022651714 -0.14339353 -17.811764 0 320500 -17.811764 -17.811764 0.046272459 0.04972676 0.067775958 0.021314659 -17.811764 0 320600 -17.811765 -17.811765 -0.015073016 0.020348759 -0.032573396 -0.032994413 -17.811765 0 320682 -17.811765 -17.811765 -3.248536e-05 -0.00028541361 0.0004950127 -0.00030705517 -17.811765 0 Loop time of 1.40774 on 1 procs for 443 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8116427328 -17.8117646345 -17.8117646345 Force two-norm initial, final = 0.0569199 4.81718e-06 Force max component initial, final = 0.0549883 2.10597e-06 Final line search alpha, max atom move = 1 2.10597e-06 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3072 | 1.3072 | 1.3072 | 0.0 | 92.85 Neigh | 0.0075686 | 0.0075686 | 0.0075686 | 0.0 | 0.54 Comm | 0.0315 | 0.0315 | 0.0315 | 0.0 | 2.24 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00088549 | 0.00088549 | 0.00088549 | 0.0 | 0.06 Other | | 0.06051 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320682 -17.816443 -17.816443 -6.2731088 2.4275026 -3.3587255 -17.888104 -17.816443 0 320700 -17.816648 -17.816648 -0.98490384 -1.1728912 -0.48273211 -1.2990882 -17.816648 0 320800 -17.81668 -17.81668 -0.093552618 -0.065581981 -0.11590165 -0.09917422 -17.81668 0 320900 -17.816681 -17.816681 0.0045847276 0.0059803409 0.015766788 -0.0079929466 -17.816681 0 321000 -17.816681 -17.816681 0.021673805 0.028115033 -0.033498899 0.070405281 -17.816681 0 321100 -17.816681 -17.816681 -0.0064132913 -0.0060320951 -0.010594376 -0.0026134027 -17.816681 0 321200 -17.816681 -17.816681 0.01450737 0.018248868 0.011821013 0.013452227 -17.816681 0 321300 -17.816681 -17.816681 -0.0088250791 -0.013414154 -0.0061713684 -0.0068897152 -17.816681 0 321400 -17.816681 -17.816681 0.0014289562 0.0013005 -0.001879967 0.0048663358 -17.816681 0 321500 -17.816681 -17.816681 0.00020320676 0.00020468477 0.00024229021 0.00016264528 -17.816681 0 321600 -17.816681 -17.816681 8.436579e-05 -4.1722713e-05 0.00040924117 -0.00011442109 -17.816681 0 321700 -17.816681 -17.816681 -3.8336783e-05 4.7149046e-05 -4.4586763e-05 -0.00011757263 -17.816681 0 321739 -17.816681 -17.816681 -2.2052474e-07 -2.6538266e-07 -1.5258255e-07 -2.43609e-07 -17.816681 0 Loop time of 2.44837 on 1 procs for 1057 steps with 116 atoms 97.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8164428928 -17.816681466 -17.816681466 Force two-norm initial, final = 0.0793203 5.01368e-08 Force max component initial, final = 0.0761015 1.02986e-08 Final line search alpha, max atom move = 0.5 5.14931e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2913 | 2.2913 | 2.2913 | 0.0 | 93.58 Neigh | 0.019161 | 0.019161 | 0.019161 | 0.0 | 0.78 Comm | 0.033163 | 0.033163 | 0.033163 | 0.0 | 1.35 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.01 Modify | 0.00161 | 0.00161 | 0.00161 | 0.0 | 0.07 Other | | 0.1029 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321739 -17.822669 -17.822669 -6.665338 4.2676765 -3.1925621 -21.071128 -17.822669 0 321800 -17.823011 -17.823011 -0.56696751 -0.42196591 -0.27242624 -1.0065104 -17.823011 0 321900 -17.823023 -17.823023 -0.0097802466 0.073625402 -0.04177692 -0.061189222 -17.823023 0 322000 -17.823023 -17.823023 0.025492303 0.076178894 0.0055354052 -0.0052373911 -17.823023 0 322100 -17.823023 -17.823023 -0.17010464 -0.089574295 -0.17579155 -0.24494806 -17.823023 0 322200 -17.823023 -17.823023 -0.014517322 -0.038819718 -0.020145496 0.015413249 -17.823023 0 322300 -17.823023 -17.823023 0.0021494721 0.0015945466 -0.00069437243 0.0055482421 -17.823023 0 322400 -17.823023 -17.823023 0.0029576748 0.003701149 0.0041362451 0.0010356302 -17.823023 0 322500 -17.823023 -17.823023 -0.0001736944 -0.00022220628 -0.00020351155 -9.5365358e-05 -17.823023 0 322513 -17.823023 -17.823023 0.00021974747 0.00011931757 9.5588189e-05 0.00044433666 -17.823023 0 Loop time of 1.8442 on 1 procs for 774 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 = -17.8226691026 -17.8230234713 -17.8230234713 Force two-norm initial, final = 0.0939766 2.00044e-06 Force max component initial, final = 0.0896218 1.88996e-06 Final line search alpha, max atom move = 1 1.88996e-06 Iterations, force evaluations = 774 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7292 | 1.7292 | 1.7292 | 0.0 | 93.76 Neigh | 0.013374 | 0.013374 | 0.013374 | 0.0 | 0.73 Comm | 0.024933 | 0.024933 | 0.024933 | 0.0 | 1.35 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.07 Other | | 0.07524 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 322513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322513 -17.830103 -17.830103 -8.6465853 3.6551679 -3.9296805 -25.665243 -17.830103 0 322600 -17.830605 -17.830605 0.03943184 0.31766422 0.61525982 -0.81462852 -17.830605 0 322700 -17.830614 -17.830614 0.12353898 -0.033167092 0.25770635 0.14607768 -17.830614 0 322800 -17.830615 -17.830615 0.076702337 -0.08237481 0.10487863 0.20760319 -17.830615 0 322900 -17.830615 -17.830615 -0.027472533 -0.0031288652 0.0013997165 -0.08068845 -17.830615 0 323000 -17.830615 -17.830615 0.0067689539 0.012624005 -0.0023144115 0.0099972683 -17.830615 0 323100 -17.830615 -17.830615 0.00053920735 -0.00040747099 -0.0017621856 0.0037872787 -17.830615 0 323159 -17.830615 -17.830615 -0.00010619854 0.00053129449 -0.00077076595 -7.9124179e-05 -17.830615 0 Loop time of 2.21606 on 1 procs for 646 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 = -17.8301031379 -17.8306154357 -17.8306154357 Force two-norm initial, final = 0.11327 4.32006e-06 Force max component initial, final = 0.109134 3.27653e-06 Final line search alpha, max atom move = 1 3.27653e-06 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0758 | 2.0758 | 2.0758 | 0.0 | 93.67 Neigh | 0.021422 | 0.021422 | 0.021422 | 0.0 | 0.97 Comm | 0.020294 | 0.020294 | 0.020294 | 0.0 | 0.92 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010777 | 0.0010777 | 0.0010777 | 0.0 | 0.05 Other | | 0.09728 | | | 4.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 323159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323159 -17.838463 -17.838463 -10.215191 2.9395332 -4.5466369 -29.038468 -17.838463 0 323200 -17.839059 -17.839059 0.31606196 0.22714633 0.32800941 0.39303014 -17.839059 0 323300 -17.839105 -17.839105 0.089818328 -0.15299497 -0.055806772 0.47825672 -17.839105 0 323400 -17.839106 -17.839106 -0.080068727 0.020132304 -0.065404852 -0.19493363 -17.839106 0 323500 -17.839107 -17.839107 -0.042147365 -0.069321061 -0.053870993 -0.0032500406 -17.839107 0 323600 -17.839108 -17.839108 -0.045236217 0.026299639 -0.097774954 -0.064233336 -17.839108 0 323700 -17.839108 -17.839108 -0.0020795569 -0.0045901419 -0.00077663156 -0.00087189743 -17.839108 0 323739 -17.839108 -17.839108 1.5539053e-05 -0.00057632944 0.00022847534 0.00039447126 -17.839108 0 Loop time of 1.44861 on 1 procs for 580 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 = -17.8384630504 -17.8391077207 -17.8391077207 Force two-norm initial, final = 0.127508 4.00623e-06 Force max component initial, final = 0.123437 2.44873e-06 Final line search alpha, max atom move = 1 2.44873e-06 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3231 | 1.3231 | 1.3231 | 0.0 | 91.33 Neigh | 0.01569 | 0.01569 | 0.01569 | 0.0 | 1.08 Comm | 0.04385 | 0.04385 | 0.04385 | 0.0 | 3.03 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.05 Other | | 0.06518 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 323739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 323739 -17.847167 -17.847167 -9.5988709 4.515341 -5.0139022 -28.298052 -17.847167 0 323800 -17.847808 -17.847808 1.7234981 1.9022933 1.5415307 1.7266703 -17.847808 0 323900 -17.847819 -17.847819 0.62828592 0.60015527 0.46208494 0.82261756 -17.847819 0 324000 -17.847826 -17.847826 0.15164906 0.075372237 0.42233704 -0.042762102 -17.847826 0 324100 -17.847828 -17.847828 -0.13868081 -0.76644957 0.8124544 -0.46204726 -17.847828 0 324200 -17.84783 -17.84783 0.046366274 0.064675951 0.060402337 0.014020534 -17.84783 0 324300 -17.84783 -17.84783 0.084237708 0.14047744 0.01088941 0.10134627 -17.84783 0 324400 -17.84783 -17.84783 -0.0033446777 -0.020284013 0.019948802 -0.009698822 -17.84783 0 324500 -17.847831 -17.847831 -0.0022428923 0.012677667 -0.026149986 0.0067436417 -17.847831 0 324600 -17.847831 -17.847831 0.011487252 0.022042515 0.0073613595 0.0050578809 -17.847831 0 324700 -17.847831 -17.847831 9.5623457e-05 -0.0022487583 0.001607916 0.00092771269 -17.847831 0 324800 -17.847831 -17.847831 0.0030926553 0.004779362 0.0014482774 0.0030503266 -17.847831 0 324900 -17.847831 -17.847831 -0.00078546131 -0.00082262591 -0.00085478256 -0.00067897546 -17.847831 0 325000 -17.847831 -17.847831 5.0878198e-05 -5.2690352e-06 -2.8294072e-05 0.0001861977 -17.847831 0 325100 -17.847831 -17.847831 1.5841369e-05 3.1664763e-05 3.4138634e-05 -1.8279291e-05 -17.847831 0 325152 -17.847831 -17.847831 -6.9609654e-08 9.9429151e-06 6.5725272e-06 -1.6724271e-05 -17.847831 0 Loop time of 3.74968 on 1 procs for 1413 steps with 116 atoms 75.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8471666512 -17.8478305812 -17.8478305812 Force two-norm initial, final = 0.125634 9.52382e-08 Force max component initial, final = 0.120245 7.10686e-08 Final line search alpha, max atom move = 0.5 3.55343e-08 Iterations, force evaluations = 1413 2822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5158 | 3.5158 | 3.5158 | 0.0 | 93.76 Neigh | 0.035945 | 0.035945 | 0.035945 | 0.0 | 0.96 Comm | 0.046895 | 0.046895 | 0.046895 | 0.0 | 1.25 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.01 Modify | 0.002058 | 0.002058 | 0.002058 | 0.0 | 0.05 Other | | 0.1487 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 325152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325152 -17.8552 -17.8552 -9.0201406 3.7320581 -5.2378462 -25.554634 -17.8552 0 325200 -17.855708 -17.855708 0.097309286 0.33225316 -0.049755689 0.0094303884 -17.855708 0 325300 -17.855726 -17.855726 -0.042164602 -0.71288285 0.46832417 0.11806488 -17.855726 0 325400 -17.855728 -17.855728 -0.098201103 0.02927728 -0.18345295 -0.14042764 -17.855728 0 325500 -17.855728 -17.855728 -0.095360003 -0.14936781 -0.0075914218 -0.12912078 -17.855728 0 325600 -17.855729 -17.855729 0.0074102181 7.6758286e-05 0.0037190619 0.018434834 -17.855729 0 325700 -17.855729 -17.855729 0.0025673451 0.011416118 -4.5304801e-06 -0.0037095527 -17.855729 0 325800 -17.855729 -17.855729 2.3335815e-06 0.00018889244 0.00054904693 -0.00073093862 -17.855729 0 325900 -17.855729 -17.855729 0.0026045605 0.0012307186 0.0039041597 0.0026788032 -17.855729 0 326000 -17.855729 -17.855729 0.00012878179 0.0003940451 -0.0012778977 0.0012701979 -17.855729 0 326100 -17.855729 -17.855729 -0.00021158348 0.00066509983 -0.001402337 0.00010248672 -17.855729 0 326200 -17.855729 -17.855729 -0.0014884919 -0.0017864561 -0.0012697616 -0.001409258 -17.855729 0 326257 -17.855729 -17.855729 -9.1178446e-05 -7.7713522e-05 -7.5958996e-05 -0.00011986282 -17.855729 0 Loop time of 2.91061 on 1 procs for 1105 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8552004121 -17.8557290213 -17.8557290213 Force two-norm initial, final = 0.11379 7.27641e-07 Force max component initial, final = 0.108547 5.09164e-07 Final line search alpha, max atom move = 1 5.09164e-07 Iterations, force evaluations = 1105 2207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7391 | 2.7391 | 2.7391 | 0.0 | 94.11 Neigh | 0.017045 | 0.017045 | 0.017045 | 0.0 | 0.59 Comm | 0.04645 | 0.04645 | 0.04645 | 0.0 | 1.60 Output | 0.00024772 | 0.00024772 | 0.00024772 | 0.0 | 0.01 Modify | 0.0015209 | 0.0015209 | 0.0015209 | 0.0 | 0.05 Other | | 0.1062 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 43 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326257 -17.860987 -17.860987 -6.0981498 4.7729898 -5.0009125 -18.066527 -17.860987 0 326300 -17.861239 -17.861239 -0.24990423 -0.34036026 -0.39808647 -0.011265959 -17.861239 0 326400 -17.861244 -17.861244 -0.18900826 -0.2941067 0.017037491 -0.28995557 -17.861244 0 326500 -17.861246 -17.861246 -0.17848418 -0.16095533 -0.14509724 -0.22939995 -17.861246 0 326600 -17.861247 -17.861247 -0.15826882 -0.18019001 -0.13592633 -0.15869011 -17.861247 0 326700 -17.861252 -17.861252 0.004574785 0.034910444 -0.13391805 0.11273196 -17.861252 0 326800 -17.861252 -17.861252 -0.00013635741 0.0001881615 -0.0016404592 0.0010432254 -17.861252 0 326900 -17.861252 -17.861252 -8.1240412e-05 0.0019014898 -0.0014367554 -0.00070845568 -17.861252 0 327000 -17.861252 -17.861252 2.4654978e-05 4.5219094e-06 2.3861896e-05 4.558113e-05 -17.861252 0 327100 -17.861252 -17.861252 2.2671702e-05 -2.5556179e-05 8.3372273e-05 1.0199013e-05 -17.861252 0 327120 -17.861252 -17.861252 6.0811519e-06 2.0225585e-05 7.2061201e-06 -9.1882495e-06 -17.861252 0 Loop time of 2.67664 on 1 procs for 863 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 = -17.8609870663 -17.8612518346 -17.8612518346 Force two-norm initial, final = 0.0834335 1.00431e-07 Force max component initial, final = 0.0767164 8.58527e-08 Final line search alpha, max atom move = 1 8.58527e-08 Iterations, force evaluations = 863 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5221 | 2.5221 | 2.5221 | 0.0 | 94.23 Neigh | 0.012977 | 0.012977 | 0.012977 | 0.0 | 0.48 Comm | 0.068737 | 0.068737 | 0.068737 | 0.0 | 2.57 Output | 0.00026274 | 0.00026274 | 0.00026274 | 0.0 | 0.01 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.05 Other | | 0.07134 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 327120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327120 -17.862872 -17.862872 -1.814755 4.7340656 -4.4249539 -5.7533767 -17.862872 0 327200 -17.8629 -17.8629 -0.084625225 -0.18103657 -0.012148214 -0.060690886 -17.8629 0 327300 -17.8629 -17.8629 -0.0027018353 -0.00029061347 -0.0065690861 -0.0012458063 -17.8629 0 327400 -17.8629 -17.8629 -2.6228163e-05 2.3608718e-05 -4.7667646e-05 -5.4625561e-05 -17.8629 0 327478 -17.8629 -17.8629 2.5170708e-08 -4.5025406e-06 3.5484791e-06 1.0295737e-06 -17.8629 0 Loop time of 0.821829 on 1 procs for 358 steps with 116 atoms 85.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8628719118 -17.8629002571 -17.8629002571 Force two-norm initial, final = 0.0370887 3.15558e-08 Force max component initial, final = 0.0244257 1.91118e-08 Final line search alpha, max atom move = 0.5 9.55592e-09 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.748 | 0.748 | 0.748 | 0.0 | 91.02 Neigh | 0.0033884 | 0.0033884 | 0.0033884 | 0.0 | 0.41 Comm | 0.041012 | 0.041012 | 0.041012 | 0.0 | 4.99 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.06 Other | | 0.02887 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 9 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 327478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327478 -17.859867 -17.859867 2.5470031 2.6573085 -4.0199013 9.0036021 -17.859867 0 327500 -17.859928 -17.859928 -0.081805341 -0.12195876 -0.14982168 0.026364415 -17.859928 0 327600 -17.859935 -17.859935 0.011795809 0.0085107557 0.0050067949 0.021869877 -17.859935 0 327700 -17.859936 -17.859936 -0.0072814854 0.01821651 -0.0464098 0.0063488337 -17.859936 0 327800 -17.859936 -17.859936 0.0047317925 0.014480461 0.003919847 -0.0042049304 -17.859936 0 327900 -17.859936 -17.859936 -0.0058412503 -0.0090855915 -0.011330804 0.0028926442 -17.859936 0 328000 -17.859936 -17.859936 -6.859798e-05 1.7284591e-05 6.3264225e-07 -0.00022371117 -17.859936 0 328035 -17.859936 -17.859936 -0.00046750703 -0.00098052303 -0.00093778335 0.00051578529 -17.859936 0 Loop time of 1.2947 on 1 procs for 557 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8598669786 -17.8599355864 -17.8599355864 Force two-norm initial, final = 0.0440862 6.17157e-06 Force max component initial, final = 0.0382222 4.16286e-06 Final line search alpha, max atom move = 1 4.16286e-06 Iterations, force evaluations = 557 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2261 | 1.2261 | 1.2261 | 0.0 | 94.70 Neigh | 0.0051205 | 0.0051205 | 0.0051205 | 0.0 | 0.40 Comm | 0.015604 | 0.015604 | 0.015604 | 0.0 | 1.21 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00089788 | 0.00089788 | 0.00089788 | 0.0 | 0.07 Other | | 0.04686 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 328035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328035 -17.85218 -17.85218 8.4279902 2.3301951 -2.3508358 25.304611 -17.85218 0 328100 -17.852635 -17.852635 -0.3751848 -0.64807458 -0.30795922 -0.1695206 -17.852635 0 328200 -17.852646 -17.852646 0.074555305 0.011079043 0.15509663 0.05749024 -17.852646 0 328300 -17.852646 -17.852646 0.004316315 -0.0022354163 -0.0094618618 0.024646223 -17.852646 0 328400 -17.852646 -17.852646 0.00046658783 0.00072123389 0.00079778882 -0.00011925923 -17.852646 0 328482 -17.852646 -17.852646 -1.8811788e-05 -0.00021727606 0.00026220542 -0.00010136472 -17.852646 0 Loop time of 0.993152 on 1 procs for 447 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 = -17.852179823 -17.8526463498 -17.8526463498 Force two-norm initial, final = 0.11041 1.59067e-06 Force max component initial, final = 0.107434 1.11355e-06 Final line search alpha, max atom move = 1 1.11355e-06 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91718 | 0.91718 | 0.91718 | 0.0 | 92.35 Neigh | 0.012363 | 0.012363 | 0.012363 | 0.0 | 1.24 Comm | 0.028193 | 0.028193 | 0.028193 | 0.0 | 2.84 Output | 0.00010538 | 0.00010538 | 0.00010538 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.06 Other | | 0.03475 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 328482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328482 -17.841349 -17.841349 13.701277 1.9713794 0.16790039 38.964552 -17.841349 0 328500 -17.842222 -17.842222 -0.019010656 -0.13891649 -0.90643404 0.98831856 -17.842222 0 328600 -17.84237 -17.84237 -0.78714175 -1.1023209 -0.60757031 -0.651534 -17.84237 0 328700 -17.84238 -17.84238 0.08680956 0.040626769 0.12503481 0.094767098 -17.84238 0 328800 -17.84238 -17.84238 0.022744129 0.048930181 -0.011728179 0.031030386 -17.84238 0 328900 -17.84238 -17.84238 -0.0068986728 -0.023241454 -0.011597451 0.014142887 -17.84238 0 329000 -17.84238 -17.84238 -0.0020093479 -0.0011266693 -0.0019302735 -0.002971101 -17.84238 0 329100 -17.84238 -17.84238 -0.0024612716 -0.00069666642 -0.0019775616 -0.0047095869 -17.84238 0 329200 -17.84238 -17.84238 -0.00055933363 -0.00033517391 -0.00075580393 -0.00058702306 -17.84238 0 329300 -17.84238 -17.84238 -6.890755e-05 -9.5967951e-05 -2.2004035e-05 -8.8750665e-05 -17.84238 0 329306 -17.84238 -17.84238 -4.2392573e-05 -0.00036624956 -0.00010150197 0.00034057381 -17.84238 0 Loop time of 1.79832 on 1 procs for 824 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 = -17.8413487535 -17.8423799856 -17.8423799856 Force two-norm initial, final = 0.168641 2.20669e-06 Force max component initial, final = 0.165472 1.5562e-06 Final line search alpha, max atom move = 1 1.5562e-06 Iterations, force evaluations = 824 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6829 | 1.6829 | 1.6829 | 0.0 | 93.58 Neigh | 0.023456 | 0.023456 | 0.023456 | 0.0 | 1.30 Comm | 0.023357 | 0.023357 | 0.023357 | 0.0 | 1.30 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.001169 | 0.001169 | 0.001169 | 0.0 | 0.07 Other | | 0.06717 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 329306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329306 -17.829485 -17.829485 15.338089 -0.41882054 1.0058879 45.4272 -17.829485 0 329400 -17.830768 -17.830768 -0.4478855 -0.73751322 -1.4473154 0.84117212 -17.830768 0 329500 -17.830803 -17.830803 -0.18993435 -0.21436792 0.11631032 -0.47174545 -17.830803 0 329600 -17.830804 -17.830804 -0.053023134 0.064357806 -0.11217704 -0.11125017 -17.830804 0 329700 -17.830805 -17.830805 -0.049376586 0.054364856 -0.16024074 -0.042253875 -17.830805 0 329800 -17.830805 -17.830805 -0.0025822636 0.0012475372 -0.0076986402 -0.0012956879 -17.830805 0 329900 -17.830805 -17.830805 -0.0023223669 0.0026948671 -0.0059552747 -0.0037066933 -17.830805 0 330000 -17.830805 -17.830805 -0.00031662956 0.00023221619 -0.001124655 -5.7449886e-05 -17.830805 0 330042 -17.830805 -17.830805 2.0906485e-06 4.3363071e-06 1.0773627e-06 8.5827567e-07 -17.830805 0 Loop time of 2.15832 on 1 procs for 736 steps with 116 atoms 70.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.829485472 -17.8308046115 -17.8308046115 Force two-norm initial, final = 0.19642 7.56832e-08 Force max component initial, final = 0.193001 1.84342e-08 Final line search alpha, max atom move = 0.5 9.21709e-09 Iterations, force evaluations = 736 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0157 | 2.0157 | 2.0157 | 0.0 | 93.39 Neigh | 0.04121 | 0.04121 | 0.04121 | 0.0 | 1.91 Comm | 0.022233 | 0.022233 | 0.022233 | 0.0 | 1.03 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.05 Other | | 0.07785 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 64 Dangerous builds = 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 : 330042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330042 -17.817766 -17.817766 16.023362 -0.57572619 1.5135396 47.132273 -17.817766 0 330100 -17.819085 -17.819085 -0.11362514 -0.83815388 0.46131334 0.035965131 -17.819085 0 330200 -17.819151 -17.819151 0.049947643 0.3520733 -0.17295033 -0.029280039 -17.819151 0 330300 -17.819151 -17.819151 -0.011363013 0.069345986 -0.0090664477 -0.094368577 -17.819151 0 330400 -17.819151 -17.819151 0.00056388506 -0.00073913501 0.0016952869 0.00073550333 -17.819151 0 330500 -17.819151 -17.819151 -0.0017060527 -0.0036932135 -0.0017050434 0.00028009896 -17.819151 0 330600 -17.819151 -17.819151 -0.00039848921 0.00031425513 -0.0011820595 -0.00032766324 -17.819151 0 330700 -17.819151 -17.819151 -8.4320294e-05 -1.892774e-05 9.243929e-05 -0.00032647243 -17.819151 0 330748 -17.819151 -17.819151 2.6033076e-08 -1.8970625e-07 -3.9339647e-09 2.7173944e-07 -17.819151 0 Loop time of 1.47872 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8177663234 -17.8191512017 -17.8191512017 Force two-norm initial, final = 0.203851 1.10464e-07 Force max component initial, final = 0.20034 2.188e-08 Final line search alpha, max atom move = 0.5 1.094e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3645 | 1.3645 | 1.3645 | 0.0 | 92.28 Neigh | 0.028675 | 0.028675 | 0.028675 | 0.0 | 1.94 Comm | 0.0224 | 0.0224 | 0.0224 | 0.0 | 1.51 Output | 0.00019026 | 0.00019026 | 0.00019026 | 0.0 | 0.01 Modify | 0.0010908 | 0.0010908 | 0.0010908 | 0.0 | 0.07 Other | | 0.06187 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 70 Dangerous builds = 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 : 330748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330748 -17.807085 -17.807085 15.084822 -1.9526188 2.2148931 44.992192 -17.807085 0 330800 -17.808269 -17.808269 1.3303155 1.5776999 1.3024664 1.1107801 -17.808269 0 330900 -17.808331 -17.808331 0.096300223 0.056974223 0.19699273 0.034933714 -17.808331 0 331000 -17.808332 -17.808332 0.065403055 0.12229001 0.089614208 -0.015695054 -17.808332 0 331100 -17.808333 -17.808333 0.045630268 -0.31429014 0.27517629 0.17600465 -17.808333 0 331200 -17.808333 -17.808333 0.0076980141 0.0078803821 0.0051081344 0.010105526 -17.808333 0 331300 -17.808333 -17.808333 -0.0023557979 -0.0071337841 2.1506111e-05 4.4884116e-05 -17.808333 0 331400 -17.808333 -17.808333 -0.00054045104 -0.0013125434 0.0013530218 -0.0016618315 -17.808333 0 331454 -17.808333 -17.808333 0.00050601033 0.00049245561 0.000516456 0.00050911938 -17.808333 0 Loop time of 1.68013 on 1 procs for 706 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8070852963 -17.808333128 -17.808333128 Force two-norm initial, final = 0.194897 3.80003e-06 Force max component initial, final = 0.191342 2.19733e-06 Final line search alpha, max atom move = 1 2.19733e-06 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5279 | 1.5279 | 1.5279 | 0.0 | 90.94 Neigh | 0.027311 | 0.027311 | 0.027311 | 0.0 | 1.63 Comm | 0.021591 | 0.021591 | 0.021591 | 0.0 | 1.29 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0010397 | 0.0010397 | 0.0010397 | 0.0 | 0.06 Other | | 0.1021 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 331454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331454 -17.797712 -17.797712 13.508147 -2.8577201 1.9176953 41.464465 -17.797712 0 331500 -17.798695 -17.798695 -0.47882542 0.60784739 -0.66787162 -1.376452 -17.798695 0 331600 -17.798743 -17.798743 -0.014609155 -0.013077059 0.013459991 -0.044210397 -17.798743 0 331700 -17.798744 -17.798744 -0.036532396 -0.076596186 -0.066861981 0.03386098 -17.798744 0 331800 -17.798745 -17.798745 -0.0082508175 -0.02398219 0.022091835 -0.022862097 -17.798745 0 331900 -17.798745 -17.798745 0.001587219 0.0052886007 -0.0054243245 0.0048973809 -17.798745 0 332000 -17.798745 -17.798745 0.00077219253 0.00026315121 0.0016259159 0.00042751052 -17.798745 0 332080 -17.798745 -17.798745 0.00046676515 0.00062185895 -0.00020436102 0.00098279751 -17.798745 0 Loop time of 1.48497 on 1 procs for 626 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 = -17.7977119351 -17.7987445161 -17.7987445161 Force two-norm initial, final = 0.179746 5.92035e-06 Force max component initial, final = 0.176427 4.18161e-06 Final line search alpha, max atom move = 1 4.18161e-06 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3935 | 1.3935 | 1.3935 | 0.0 | 93.84 Neigh | 0.019919 | 0.019919 | 0.019919 | 0.0 | 1.34 Comm | 0.018369 | 0.018369 | 0.018369 | 0.0 | 1.24 Output | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.07 Other | | 0.05196 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 50 Dangerous builds = 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 : 332080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332080 -17.789823 -17.789823 11.219054 -2.6947086 1.340576 35.011295 -17.789823 0 332100 -17.790467 -17.790467 -0.62385238 -0.6340249 1.2228425 -2.4603747 -17.790467 0 332200 -17.79058 -17.79058 -0.19865904 -0.070091734 -0.27019543 -0.25568995 -17.79058 0 332300 -17.790582 -17.790582 -0.0010648446 0.0031302992 -0.018689668 0.012364835 -17.790582 0 332400 -17.790582 -17.790582 -0.0020303371 0.015812179 -0.0062582698 -0.01564492 -17.790582 0 332500 -17.790582 -17.790582 0.0021362567 0.011868578 0.0098989521 -0.01535876 -17.790582 0 332600 -17.790582 -17.790582 0.0022762415 0.0025788224 0.0023694064 0.0018804957 -17.790582 0 332700 -17.790582 -17.790582 0.0022976849 0.0014447218 0.0012199769 0.004228356 -17.790582 0 332800 -17.790582 -17.790582 1.8641994e-05 7.6694749e-06 6.0009257e-05 -1.1752749e-05 -17.790582 0 332900 -17.790582 -17.790582 7.2682911e-06 5.3527123e-06 1.2697462e-05 3.7546988e-06 -17.790582 0 333000 -17.790582 -17.790582 8.2850939e-09 1.8805558e-08 6.3239636e-09 -2.7424037e-10 -17.790582 0 333100 -17.790582 -17.790582 1.2496884e-11 3.1609018e-10 -1.1461017e-10 -1.6398935e-10 -17.790582 0 333104 -17.790582 -17.790582 1.7891608e-10 2.716701e-10 6.871855e-11 1.9635959e-10 -17.790582 0 Loop time of 2.18019 on 1 procs for 1024 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 = -17.7898233334 -17.7905822818 -17.7905822818 Force two-norm initial, final = 0.151915 1.84188e-12 Force max component initial, final = 0.149039 1.157e-12 Final line search alpha, max atom move = 1 1.157e-12 Iterations, force evaluations = 1024 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0487 | 2.0487 | 2.0487 | 0.0 | 93.97 Neigh | 0.015743 | 0.015743 | 0.015743 | 0.0 | 0.72 Comm | 0.028635 | 0.028635 | 0.028635 | 0.0 | 1.31 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.0014985 | 0.0014985 | 0.0014985 | 0.0 | 0.07 Other | | 0.0853 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 333104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333104 -17.783296 -17.783296 9.2649521 -2.482351 1.1315461 29.145661 -17.783296 0 333200 -17.783822 -17.783822 -2.0629917 -1.9898391 -0.4788051 -3.7203308 -17.783822 0 333300 -17.783826 -17.783826 -0.011039282 -0.016402899 0.0083775882 -0.025092537 -17.783826 0 333400 -17.783826 -17.783826 -0.00077997919 0.00050809505 0.0079397586 -0.010787791 -17.783826 0 333500 -17.783826 -17.783826 -0.0011153701 -0.001582603 -0.00017880781 -0.0015846996 -17.783826 0 333600 -17.783826 -17.783826 -0.00049526265 0.00024744532 -0.0013014616 -0.00043177171 -17.783826 0 333634 -17.783826 -17.783826 -5.8768258e-05 -0.00014838884 1.7000771e-05 -4.4916703e-05 -17.783826 0 Loop time of 1.16385 on 1 procs for 530 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 = -17.783296228 -17.7838264842 -17.7838264842 Force two-norm initial, final = 0.126558 7.22478e-07 Force max component initial, final = 0.12412 6.32173e-07 Final line search alpha, max atom move = 1 6.32173e-07 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0919 | 1.0919 | 1.0919 | 0.0 | 93.82 Neigh | 0.01461 | 0.01461 | 0.01461 | 0.0 | 1.26 Comm | 0.014546 | 0.014546 | 0.014546 | 0.0 | 1.25 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00072813 | 0.00072813 | 0.00072813 | 0.0 | 0.06 Other | | 0.04196 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 333634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333634 -17.778157 -17.778157 6.5521328 -2.7270254 0.37762155 22.005802 -17.778157 0 333700 -17.77847 -17.77847 -1.8589893 -2.9500851 -2.1815883 -0.44529445 -17.77847 0 333800 -17.778478 -17.778478 -0.0095097733 -0.0035078845 -0.024585251 -0.00043618413 -17.778478 0 333900 -17.778478 -17.778478 0.00050219857 0.0085728823 -0.0036505896 -0.003415697 -17.778478 0 334000 -17.778478 -17.778478 -0.00059700157 -0.0014513874 -0.000167091 -0.00017252632 -17.778478 0 334090 -17.778478 -17.778478 -0.0005998703 -0.00020092221 -0.001273156 -0.00032553266 -17.778478 0 Loop time of 0.846896 on 1 procs for 456 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7781573125 -17.7784777508 -17.7784777508 Force two-norm initial, final = 0.0959872 5.92243e-06 Force max component initial, final = 0.0937464 5.42501e-06 Final line search alpha, max atom move = 1 5.42501e-06 Iterations, force evaluations = 456 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78576 | 0.78576 | 0.78576 | 0.0 | 92.78 Neigh | 0.014672 | 0.014672 | 0.014672 | 0.0 | 1.73 Comm | 0.011971 | 0.011971 | 0.011971 | 0.0 | 1.41 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.07 Other | | 0.03382 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 334090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334090 -17.774344 -17.774344 5.3989236 -1.6501881 0.64104342 17.205916 -17.774344 0 334100 -17.774483 -17.774483 -1.8598252 -8.119082 -4.5627481 7.1023544 -17.774483 0 334200 -17.774529 -17.774529 0.45826704 0.34142649 0.4273594 0.60601524 -17.774529 0 334300 -17.774531 -17.774531 -0.21364612 -0.23288721 -0.20089539 -0.20715575 -17.774531 0 334400 -17.774531 -17.774531 -0.11871717 -0.041910011 -0.059907276 -0.25433423 -17.774531 0 334500 -17.774533 -17.774533 -0.038562462 -0.057967439 -0.0087600406 -0.048959907 -17.774533 0 334600 -17.774533 -17.774533 0.0059192093 -0.0037113621 0.0084893146 0.012979675 -17.774533 0 334700 -17.774533 -17.774533 0.0035310181 0.00069738627 -0.0018638507 0.011759519 -17.774533 0 334800 -17.774533 -17.774533 -0.0035877589 -0.0052287831 -0.011930503 0.0063960096 -17.774533 0 334900 -17.774533 -17.774533 -0.002414819 -0.0038531185 -0.0071460637 0.0037547252 -17.774533 0 335000 -17.774533 -17.774533 -0.00033283272 -0.00050282524 -0.00058172328 8.6050351e-05 -17.774533 0 335018 -17.774533 -17.774533 -0.00011873828 9.0143962e-05 -0.00012085925 -0.00032549956 -17.774533 0 Loop time of 1.78972 on 1 procs for 928 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7743436619 -17.7745331237 -17.7745331237 Force two-norm initial, final = 0.074793 1.74188e-06 Force max component initial, final = 0.0733173 1.38701e-06 Final line search alpha, max atom move = 1 1.38701e-06 Iterations, force evaluations = 928 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6807 | 1.6807 | 1.6807 | 0.0 | 93.91 Neigh | 0.01276 | 0.01276 | 0.01276 | 0.0 | 0.71 Comm | 0.023461 | 0.023461 | 0.023461 | 0.0 | 1.31 Output | 0.00025892 | 0.00025892 | 0.00025892 | 0.0 | 0.01 Modify | 0.0011451 | 0.0011451 | 0.0011451 | 0.0 | 0.06 Other | | 0.07139 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 335018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335018 -17.771826 -17.771826 3.5645626 -1.1173024 0.41405239 11.396938 -17.771826 0 335100 -17.771909 -17.771909 0.1186986 0.5261214 -0.22141014 0.051384544 -17.771909 0 335200 -17.77191 -17.77191 0.014442889 0.09106959 -0.13078172 0.0830408 -17.77191 0 335300 -17.77191 -17.77191 0.018398275 0.031151606 -0.0007149944 0.024758213 -17.77191 0 335400 -17.77191 -17.77191 -0.037318263 -0.047612671 -0.036058427 -0.028283692 -17.77191 0 335500 -17.77191 -17.77191 0.0037538949 0.0038779403 0.0059406567 0.0014430876 -17.77191 0 335523 -17.77191 -17.77191 -9.0002107e-05 -5.7847345e-05 5.1757617e-05 -0.00026391659 -17.77191 0 Loop time of 1.41365 on 1 procs for 505 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 = -17.7718259482 -17.7719103653 -17.7719103653 Force two-norm initial, final = 0.0495533 1.21141e-06 Force max component initial, final = 0.0485745 1.12483e-06 Final line search alpha, max atom move = 1 1.12483e-06 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3064 | 1.3064 | 1.3064 | 0.0 | 92.41 Neigh | 0.0072007 | 0.0072007 | 0.0072007 | 0.0 | 0.51 Comm | 0.027342 | 0.027342 | 0.027342 | 0.0 | 1.93 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.06 Other | | 0.07176 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 335523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335523 -17.770555 -17.770555 1.7968761 -0.55774924 0.19355859 5.754819 -17.770555 0 335600 -17.770577 -17.770577 0.004113409 0.0026374894 0.01378714 -0.0040844021 -17.770577 0 335700 -17.770577 -17.770577 0.03182825 0.016776797 -0.035514562 0.11422251 -17.770577 0 335800 -17.770577 -17.770577 0.0091226988 0.011651757 0.013630376 0.0020859637 -17.770577 0 335900 -17.770577 -17.770577 0.001266523 0.0063738649 0.017963307 -0.020537603 -17.770577 0 336000 -17.770577 -17.770577 4.6909777e-05 0.00036668133 0.00052370925 -0.00074966124 -17.770577 0 336100 -17.770577 -17.770577 -0.00034048928 -0.00023715053 -1.2980854e-05 -0.00077133646 -17.770577 0 336199 -17.770577 -17.770577 1.1335346e-05 -3.2658052e-05 -1.3344329e-05 8.0008419e-05 -17.770577 0 Loop time of 1.69421 on 1 procs for 676 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 = -17.7705548917 -17.7705767929 -17.7705767929 Force two-norm initial, final = 0.0250183 3.73357e-07 Force max component initial, final = 0.0245309 3.4105e-07 Final line search alpha, max atom move = 1 3.4105e-07 Iterations, force evaluations = 676 1351 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5923 | 1.5923 | 1.5923 | 0.0 | 93.98 Neigh | 0.0034564 | 0.0034564 | 0.0034564 | 0.0 | 0.20 Comm | 0.021159 | 0.021159 | 0.021159 | 0.0 | 1.25 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.0012312 | 0.0012312 | 0.0012312 | 0.0 | 0.07 Other | | 0.07596 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336199 -17.770514 -17.770514 0.087113307 0.004189489 -0.019672885 0.27682332 -17.770514 0 336200 -17.770514 -17.770514 -0.0454308 -0.056457149 -0.065440502 -0.014394748 -17.770514 0 336300 -17.770514 -17.770514 -0.0023103775 -0.0054496224 0.001691806 -0.003173316 -17.770514 0 336400 -17.770514 -17.770514 -0.00031668702 -0.0017324257 3.6812584e-05 0.00074555206 -17.770514 0 336458 -17.770514 -17.770514 0.00083509813 0.0015768818 0.0004341243 0.00049428832 -17.770514 0 Loop time of 0.586177 on 1 procs for 259 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 = -17.770514135 -17.770514188 -17.770514188 Force two-norm initial, final = 0.00120118 7.39106e-06 Force max component initial, final = 0.00118009 6.72225e-06 Final line search alpha, max atom move = 1 6.72225e-06 Iterations, force evaluations = 259 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55424 | 0.55424 | 0.55424 | 0.0 | 94.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0074067 | 0.0074067 | 0.0074067 | 0.0 | 1.26 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.02 Modify | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.06 Other | | 0.02406 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336458 -17.771704 -17.771704 -1.576387 0.54931363 -0.22594355 -5.0525312 -17.771704 0 336500 -17.77172 -17.77172 0.13952887 0.13821426 0.15048013 0.12989222 -17.77172 0 336600 -17.771721 -17.771721 0.16596993 0.25385821 0.30839541 -0.064343821 -17.771721 0 336700 -17.771721 -17.771721 0.062277705 0.053780604 0.10856663 0.024485884 -17.771721 0 336800 -17.771721 -17.771721 0.011642708 -0.013132547 0.017768276 0.030292397 -17.771721 0 336900 -17.771721 -17.771721 -0.0032598954 -0.012463224 0.0039567634 -0.0012732254 -17.771721 0 337000 -17.771721 -17.771721 -0.00037982894 -0.00040767555 -0.00042130606 -0.00031050521 -17.771721 0 337031 -17.771721 -17.771721 0.00012901366 0.00029896281 0.0002063938 -0.00011831561 -17.771721 0 Loop time of 1.42304 on 1 procs for 573 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 = -17.771703927 -17.7717213753 -17.7717213753 Force two-norm initial, final = 0.0219991 3.98251e-06 Force max component initial, final = 0.021539 1.27439e-06 Final line search alpha, max atom move = 1 1.27439e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3457 | 1.3457 | 1.3457 | 0.0 | 94.57 Neigh | 0.0026131 | 0.0026131 | 0.0026131 | 0.0 | 0.18 Comm | 0.018207 | 0.018207 | 0.018207 | 0.0 | 1.28 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.0010071 | 0.0010071 | 0.0010071 | 0.0 | 0.07 Other | | 0.05536 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 337031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337031 -17.774141 -17.774141 -3.2079322 1.0545022 -0.42753744 -10.250761 -17.774141 0 337100 -17.77421 -17.77421 -0.095300363 0.25821806 0.22459618 -0.76871533 -17.77421 0 337200 -17.774213 -17.774213 0.20995328 0.060502402 0.49433137 0.075026071 -17.774213 0 337300 -17.774214 -17.774214 0.050042813 0.12830813 -0.049008633 0.070828938 -17.774214 0 337400 -17.774214 -17.774214 0.01196476 -0.016160059 0.031234277 0.02082006 -17.774214 0 337500 -17.774214 -17.774214 0.023626415 0.031218298 0.01709057 0.022570375 -17.774214 0 337600 -17.774214 -17.774214 0.0046168171 -0.001857888 0.010691294 0.0050170448 -17.774214 0 337700 -17.774214 -17.774214 0.023633822 0.030145514 0.018316048 0.022439904 -17.774214 0 337800 -17.774214 -17.774214 0.00090251489 0.0041347579 -0.00091187084 -0.00051534236 -17.774214 0 337900 -17.774214 -17.774214 0.00020463306 0.00075161615 -4.7765042e-06 -0.00013294046 -17.774214 0 338000 -17.774214 -17.774214 0.00046758591 0.00024649274 0.0018209045 -0.00066463952 -17.774214 0 338100 -17.774214 -17.774214 -0.0001070819 -2.511578e-08 -4.9012038e-06 -0.00031631939 -17.774214 0 338148 -17.774214 -17.774214 -0.00015934175 -4.189173e-05 -4.3337375e-07 -0.00043570016 -17.774214 0 Loop time of 2.86694 on 1 procs for 1117 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 = -17.7741410691 -17.7742143314 -17.7742143314 Force two-norm initial, final = 0.0446005 1.87394e-06 Force max component initial, final = 0.0436962 1.85727e-06 Final line search alpha, max atom move = 1 1.85727e-06 Iterations, force evaluations = 1117 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7186 | 2.7186 | 2.7186 | 0.0 | 94.83 Neigh | 0.004046 | 0.004046 | 0.004046 | 0.0 | 0.14 Comm | 0.035333 | 0.035333 | 0.035333 | 0.0 | 1.23 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Modify | 0.0018876 | 0.0018876 | 0.0018876 | 0.0 | 0.07 Other | | 0.1068 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 338148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338148 -17.777857 -17.777857 -4.8144541 1.5047775 -0.623972 -15.324168 -17.777857 0 338200 -17.778016 -17.778016 -0.42868381 -0.32264725 -0.88167793 -0.081726238 -17.778016 0 338300 -17.778023 -17.778023 0.024703113 -0.35713181 0.10276248 0.32847867 -17.778023 0 338400 -17.778024 -17.778024 0.005530199 0.04941729 -0.011340436 -0.021486257 -17.778024 0 338500 -17.778024 -17.778024 -0.0034976486 -0.0058751557 -0.0060897597 0.0014719695 -17.778024 0 338600 -17.778024 -17.778024 0.0010189573 0.00077544375 0.0013131663 0.00096826191 -17.778024 0 338700 -17.778024 -17.778024 4.9293816e-06 -7.4444013e-05 0.00020350747 -0.00011427532 -17.778024 0 338771 -17.778024 -17.778024 1.4553368e-05 4.2869921e-06 1.8991065e-05 2.0382047e-05 -17.778024 0 Loop time of 1.54313 on 1 procs for 623 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7778567219 -17.7780238733 -17.7780238733 Force two-norm initial, final = 0.0666397 1.20681e-07 Force max component initial, final = 0.0653138 8.68712e-08 Final line search alpha, max atom move = 1 8.68712e-08 Iterations, force evaluations = 623 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4512 | 1.4512 | 1.4512 | 0.0 | 94.04 Neigh | 0.012465 | 0.012465 | 0.012465 | 0.0 | 0.81 Comm | 0.020213 | 0.020213 | 0.020213 | 0.0 | 1.31 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.06 Other | | 0.05818 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 338771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338771 -17.782892 -17.782892 -6.3984413 1.8787192 -0.81331048 -20.260733 -17.782892 0 338800 -17.783165 -17.783165 0.14457311 0.30990029 0.18203427 -0.058215222 -17.783165 0 338900 -17.783188 -17.783188 0.073104983 0.094361573 0.16698479 -0.042031411 -17.783188 0 339000 -17.783189 -17.783189 -0.025593342 0.046941419 -0.075829524 -0.04789192 -17.783189 0 339100 -17.783189 -17.783189 -0.026744592 -0.066837133 0.01342528 -0.026821923 -17.783189 0 339200 -17.78319 -17.78319 0.00030060467 0.0026169362 0.022768424 -0.024483546 -17.78319 0 339300 -17.78319 -17.78319 -0.015983873 -0.011672767 -0.018364693 -0.017914159 -17.78319 0 339400 -17.78319 -17.78319 0.0058305477 0.0049864397 0.0057382726 0.0067669308 -17.78319 0 339500 -17.78319 -17.78319 0.0013566837 0.0019909697 0.0013337052 0.00074537635 -17.78319 0 339600 -17.78319 -17.78319 5.9799831e-05 0.00011754746 0.00010208963 -4.0237603e-05 -17.78319 0 339700 -17.78319 -17.78319 -1.5444899e-06 -1.726353e-06 -7.6307699e-08 -2.830809e-06 -17.78319 0 339733 -17.78319 -17.78319 9.8434855e-08 2.228491e-07 2.6678982e-07 -1.9433435e-07 -17.78319 0 Loop time of 2.75169 on 1 procs for 962 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 = -17.7828915322 -17.7831899449 -17.7831899449 Force two-norm initial, final = 0.0880564 1.79493e-09 Force max component initial, final = 0.0863365 1.13659e-09 Final line search alpha, max atom move = 1 1.13659e-09 Iterations, force evaluations = 962 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5606 | 2.5606 | 2.5606 | 0.0 | 93.06 Neigh | 0.016553 | 0.016553 | 0.016553 | 0.0 | 0.60 Comm | 0.060698 | 0.060698 | 0.060698 | 0.0 | 2.21 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0014307 | 0.0014307 | 0.0014307 | 0.0 | 0.05 Other | | 0.1121 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 35 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 339733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339733 -17.789337 -17.789337 -7.2266774 3.0877217 -0.82684857 -23.940905 -17.789337 0 339800 -17.789765 -17.789765 -0.78831517 -1.2793006 -0.21546893 -0.87017601 -17.789765 0 339900 -17.789779 -17.789779 0.037848915 0.090492302 -0.1150477 0.13810214 -17.789779 0 340000 -17.789779 -17.789779 0.078971204 0.067634959 0.22252401 -0.053245355 -17.789779 0 340100 -17.789781 -17.789781 0.036818129 0.083677559 0.026652614 0.00012421318 -17.789781 0 340200 -17.789781 -17.789781 -0.0087566291 -0.011111634 -0.0067235713 -0.0084346818 -17.789781 0 340300 -17.789781 -17.789781 -0.0010710896 -0.002715075 -0.0046524193 0.0041542257 -17.789781 0 340400 -17.789781 -17.789781 -3.7383755e-05 8.4992615e-06 3.3446555e-05 -0.00015409708 -17.789781 0 340439 -17.789781 -17.789781 -9.0064926e-08 -2.4992851e-06 2.2408284e-06 -1.1738047e-08 -17.789781 0 Loop time of 1.46406 on 1 procs for 706 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7893369742 -17.7897812631 -17.7897812631 Force two-norm initial, final = 0.104526 1.16334e-07 Force max component initial, final = 0.101991 1.89069e-08 Final line search alpha, max atom move = 0.5 9.45345e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3645 | 1.3645 | 1.3645 | 0.0 | 93.20 Neigh | 0.019434 | 0.019434 | 0.019434 | 0.0 | 1.33 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 1.44 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.07 Other | | 0.05769 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 340439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340439 -17.797151 -17.797151 -9.4572141 2.2516012 -1.1523858 -29.470858 -17.797151 0 340500 -17.797783 -17.797783 -3.2699241 -3.1352024 -3.6603458 -3.014224 -17.797783 0 340600 -17.797811 -17.797811 0.13724739 0.19572195 0.18910268 0.026917552 -17.797811 0 340700 -17.797811 -17.797811 0.05031705 0.12294052 0.034055948 -0.0060453171 -17.797811 0 340800 -17.797811 -17.797811 0.01412402 -0.013829051 0.001778602 0.05442251 -17.797811 0 340900 -17.797811 -17.797811 -0.0020804002 -0.0034454283 -0.0084071386 0.0056113664 -17.797811 0 341000 -17.797811 -17.797811 -0.010828145 -0.016433451 -0.017731547 0.0016805645 -17.797811 0 341100 -17.797811 -17.797811 -0.00036341195 -0.00036704817 -0.00027814801 -0.00044503968 -17.797811 0 341147 -17.797811 -17.797811 1.2491183e-06 -3.6593557e-05 -4.3538493e-05 8.3879405e-05 -17.797811 0 Loop time of 1.45349 on 1 procs for 708 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7971514559 -17.7978114087 -17.7978114087 Force two-norm initial, final = 0.127886 7.94016e-07 Force max component initial, final = 0.12551 3.57228e-07 Final line search alpha, max atom move = 1 3.57228e-07 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3489 | 1.3489 | 1.3489 | 0.0 | 92.81 Neigh | 0.020336 | 0.020336 | 0.020336 | 0.0 | 1.40 Comm | 0.022544 | 0.022544 | 0.022544 | 0.0 | 1.55 Output | 0.00020981 | 0.00020981 | 0.00020981 | 0.0 | 0.01 Modify | 0.0011632 | 0.0011632 | 0.0011632 | 0.0 | 0.08 Other | | 0.06029 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 341147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341147 -17.806357 -17.806357 -10.462309 2.9107995 -1.0161512 -33.281577 -17.806357 0 341200 -17.807185 -17.807185 0.13596965 0.054078495 0.052549475 0.30128098 -17.807185 0 341300 -17.807218 -17.807218 -0.19494989 -0.31167896 -0.099249321 -0.17392138 -17.807218 0 341400 -17.807219 -17.807219 -0.019984249 -0.082818665 -0.004570028 0.027435945 -17.807219 0 341500 -17.807219 -17.807219 0.0037863733 0.020904016 0.061150089 -0.070694985 -17.807219 0 341600 -17.807219 -17.807219 0.005011168 0.016794633 -0.0080533287 0.0062921993 -17.807219 0 341700 -17.807219 -17.807219 -0.00039611787 0.00048526436 -0.0020570951 0.00038347714 -17.807219 0 341800 -17.807219 -17.807219 4.0254456e-05 1.496165e-06 -0.00055500449 0.00067427169 -17.807219 0 341853 -17.807219 -17.807219 -7.1633084e-07 2.4330726e-07 -1.0455834e-06 -1.3467164e-06 -17.807219 0 Loop time of 1.45851 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8063571351 -17.8072187905 -17.8072187905 Force two-norm initial, final = 0.144496 5.32494e-07 Force max component initial, final = 0.141682 1.14005e-07 Final line search alpha, max atom move = 0.5 5.70023e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.354 | 1.354 | 1.354 | 0.0 | 92.83 Neigh | 0.022702 | 0.022702 | 0.022702 | 0.0 | 1.56 Comm | 0.020788 | 0.020788 | 0.020788 | 0.0 | 1.43 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.07 Other | | 0.0598 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 55 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 : 341853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341853 -17.816852 -17.816852 -12.753577 0.76035545 -1.3436836 -37.677404 -17.816852 0 341900 -17.817854 -17.817854 -0.95138779 1.3637519 -4.6156915 0.39777625 -17.817854 0 342000 -17.817938 -17.817938 0.26920822 0.4599055 0.26244923 0.085269926 -17.817938 0 342100 -17.817947 -17.817947 0.061154015 0.029936572 -0.051535036 0.20506051 -17.817947 0 342200 -17.817947 -17.817947 0.0042657838 0.25649306 -0.041794348 -0.20190136 -17.817947 0 342300 -17.817948 -17.817948 0.020731183 0.021262607 0.0033203678 0.037610575 -17.817948 0 342400 -17.817948 -17.817948 0.00029955297 0.026818477 -0.023297933 -0.0026218847 -17.817948 0 342500 -17.817948 -17.817948 -0.01142063 -0.0063851884 -0.015805838 -0.012070864 -17.817948 0 342600 -17.817948 -17.817948 -0.00074824705 -0.0011785583 0.00041041738 -0.0014766003 -17.817948 0 342700 -17.817948 -17.817948 -0.00020328794 -0.00019998043 0.00037559568 -0.00078547908 -17.817948 0 342800 -17.817948 -17.817948 -0.00021423287 -0.00013358841 4.6447792e-05 -0.000555558 -17.817948 0 342900 -17.817948 -17.817948 -0.00015688458 -0.00011111259 -0.00011305356 -0.0002464876 -17.817948 0 342920 -17.817948 -17.817948 3.765167e-06 -3.2874264e-06 8.3453459e-07 1.3748393e-05 -17.817948 0 Loop time of 2.16546 on 1 procs for 1067 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8168518534 -17.8179479055 -17.8179479055 Force two-norm initial, final = 0.162913 1.36218e-07 Force max component initial, final = 0.160326 5.85039e-08 Final line search alpha, max atom move = 0.5 2.9252e-08 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0171 | 2.0171 | 2.0171 | 0.0 | 93.15 Neigh | 0.025654 | 0.025654 | 0.025654 | 0.0 | 1.18 Comm | 0.031277 | 0.031277 | 0.031277 | 0.0 | 1.44 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.01 Modify | 0.0015733 | 0.0015733 | 0.0015733 | 0.0 | 0.07 Other | | 0.08961 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 69 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 : 342920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342920 -17.828401 -17.828401 -12.784194 1.0928231 -1.8140941 -37.63131 -17.828401 0 343000 -17.829543 -17.829543 -0.56809782 -0.28308552 -0.29090024 -1.1303077 -17.829543 0 343100 -17.829575 -17.829575 -0.073712125 -0.10913028 0.032657958 -0.14466406 -17.829575 0 343200 -17.829576 -17.829576 0.091246041 0.0681975 0.16390806 0.041632568 -17.829576 0 343300 -17.829576 -17.829576 0.0032074309 0.013279623 -0.0050427809 0.0013854508 -17.829576 0 343358 -17.829576 -17.829576 -3.2186005e-05 -0.00015125255 0.00043798198 -0.00038328744 -17.829576 0 Loop time of 1.49037 on 1 procs for 438 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 = -17.8284011779 -17.8295762058 -17.8295762058 Force two-norm initial, final = 0.163033 3.38012e-06 Force max component initial, final = 0.160048 1.86195e-06 Final line search alpha, max atom move = 1 1.86195e-06 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3372 | 1.3372 | 1.3372 | 0.0 | 89.72 Neigh | 0.059819 | 0.059819 | 0.059819 | 0.0 | 4.01 Comm | 0.013815 | 0.013815 | 0.013815 | 0.0 | 0.93 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.04 Other | | 0.07886 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 80 Dangerous builds = 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 : 343358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343358 -17.84019 -17.84019 -13.503268 -0.64392551 -1.0488334 -38.817044 -17.84019 0 343400 -17.84128 -17.84128 1.3717168 3.7779854 -2.4308546 2.7680196 -17.84128 0 343500 -17.841384 -17.841384 0.01550463 -0.13515891 0.10422649 0.077446301 -17.841384 0 343600 -17.841391 -17.841391 0.024085415 0.067420385 -0.01033896 0.015174818 -17.841391 0 343700 -17.841391 -17.841391 -0.0003375284 -0.0011193731 0.0057998591 -0.0056930712 -17.841391 0 343800 -17.841391 -17.841391 -2.9527054e-05 -1.7080781e-05 -4.4253952e-05 -2.7246428e-05 -17.841391 0 343805 -17.841391 -17.841391 -1.4274603e-05 -2.3975443e-06 -3.5630381e-05 -4.7958835e-06 -17.841391 0 Loop time of 0.974954 on 1 procs for 447 steps with 116 atoms 89.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8401896723 -17.8413908111 -17.8413908111 Force two-norm initial, final = 0.167755 6.03694e-07 Force max component initial, final = 0.165008 1.51393e-07 Final line search alpha, max atom move = 0.5 7.56963e-08 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89626 | 0.89626 | 0.89626 | 0.0 | 91.93 Neigh | 0.029055 | 0.029055 | 0.029055 | 0.0 | 2.98 Comm | 0.013678 | 0.013678 | 0.013678 | 0.0 | 1.40 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.06 Other | | 0.03526 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 72 Dangerous builds = 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 : 343805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343805 -17.851143 -17.851143 -11.926656 -1.7241693 -0.25723157 -33.798566 -17.851143 0 343900 -17.852068 -17.852068 -1.7307471 -1.3482979 -1.2939428 -2.5500005 -17.852068 0 344000 -17.852079 -17.852079 -0.0089736244 -0.0087024623 -0.019779293 0.0015608819 -17.852079 0 344100 -17.85208 -17.85208 -0.0042977883 -0.0074755574 -0.00068734664 -0.0047304608 -17.85208 0 344200 -17.85208 -17.85208 -0.0046265236 -0.0079075025 -0.00036672679 -0.0056053416 -17.85208 0 344300 -17.85208 -17.85208 -0.00062236591 -0.0017936257 0.0003091972 -0.00038266925 -17.85208 0 344400 -17.85208 -17.85208 0.0010721688 0.0024399763 -0.0010843877 0.0018609179 -17.85208 0 344465 -17.85208 -17.85208 -0.00029099614 -0.00060028172 0.00037046005 -0.00064316674 -17.85208 0 Loop time of 1.40235 on 1 procs for 660 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 = -17.8511434365 -17.8520795638 -17.8520795638 Force two-norm initial, final = 0.146272 4.06966e-06 Force max component initial, final = 0.143602 2.73285e-06 Final line search alpha, max atom move = 1 2.73285e-06 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3067 | 1.3067 | 1.3067 | 0.0 | 93.18 Neigh | 0.021602 | 0.021602 | 0.021602 | 0.0 | 1.54 Comm | 0.018966 | 0.018966 | 0.018966 | 0.0 | 1.35 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00099087 | 0.00099087 | 0.00099087 | 0.0 | 0.07 Other | | 0.05396 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 50 Dangerous builds = 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 : 344465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344465 -17.85946 -17.85946 -8.675791 -2.1891429 0.99993336 -24.838164 -17.85946 0 344500 -17.859925 -17.859925 3.1648999 -1.4362164 2.8387033 8.0922127 -17.859925 0 344600 -17.859959 -17.859959 0.055779885 -0.10404302 0.11488909 0.15649359 -17.859959 0 344700 -17.85996 -17.85996 -0.0069830164 -0.013425435 -0.021297982 0.013774367 -17.85996 0 344800 -17.85996 -17.85996 -0.003382114 -0.001995842 0.0095608968 -0.017711397 -17.85996 0 344900 -17.85996 -17.85996 -0.012010878 -0.011788079 -0.010683985 -0.013560571 -17.85996 0 345000 -17.85996 -17.85996 0.0001312221 0.00012389598 0.00043151553 -0.00016174522 -17.85996 0 345100 -17.85996 -17.85996 -0.0003567058 0.00028653116 9.0340024e-05 -0.0014469886 -17.85996 0 345102 -17.85996 -17.85996 -3.8605155e-05 -7.6039863e-05 -6.395898e-05 2.4183377e-05 -17.85996 0 Loop time of 1.3127 on 1 procs for 637 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8594601702 -17.8599596118 -17.8599596118 Force two-norm initial, final = 0.107842 1.05447e-06 Force max component initial, final = 0.105487 3.22824e-07 Final line search alpha, max atom move = 1 3.22824e-07 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2283 | 1.2283 | 1.2283 | 0.0 | 93.57 Neigh | 0.015349 | 0.015349 | 0.015349 | 0.0 | 1.17 Comm | 0.017524 | 0.017524 | 0.017524 | 0.0 | 1.33 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00092506 | 0.00092506 | 0.00092506 | 0.0 | 0.07 Other | | 0.05042 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 345102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345102 -17.863499 -17.863499 -3.7732169 -2.6941053 2.6843042 -11.30985 -17.863499 0 345200 -17.863599 -17.863599 0.07764528 0.027123603 0.14764497 0.058167269 -17.863599 0 345300 -17.8636 -17.8636 -0.0052659112 -0.018470827 0.002715261 -4.2167729e-05 -17.8636 0 345400 -17.8636 -17.8636 0.0011124748 -0.0078369422 0.0083615604 0.0028128061 -17.8636 0 345500 -17.8636 -17.8636 0.0001893348 0.00021223614 7.275147e-05 0.0002830168 -17.8636 0 345600 -17.8636 -17.8636 -0.00010717083 -0.00015102758 -0.00010262951 -6.7855412e-05 -17.8636 0 345700 -17.8636 -17.8636 2.6104082e-05 4.2771683e-05 6.2603789e-05 -2.7063226e-05 -17.8636 0 345773 -17.8636 -17.8636 -1.2497566e-06 -1.9238214e-06 -1.1357609e-06 -6.8968731e-07 -17.8636 0 Loop time of 1.65481 on 1 procs for 671 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 = -17.8634993619 -17.8635999137 -17.8635999137 Force two-norm initial, final = 0.0514812 1.07471e-08 Force max component initial, final = 0.0480183 8.16709e-09 Final line search alpha, max atom move = 1 8.16709e-09 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5257 | 1.5257 | 1.5257 | 0.0 | 92.20 Neigh | 0.0059793 | 0.0059793 | 0.0059793 | 0.0 | 0.36 Comm | 0.018623 | 0.018623 | 0.018623 | 0.0 | 1.13 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.0010631 | 0.0010631 | 0.0010631 | 0.0 | 0.06 Other | | 0.1033 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 345773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345773 -17.862438 -17.862438 1.295728 -4.6370501 4.2128888 4.3113453 -17.862438 0 345800 -17.862452 -17.862452 -0.11189106 -0.10209227 -0.12395658 -0.10962433 -17.862452 0 345900 -17.862453 -17.862453 -0.10206409 -0.10803626 -0.1377823 -0.060373713 -17.862453 0 346000 -17.862453 -17.862453 -0.076285901 -0.068445805 -0.03444865 -0.12596325 -17.862453 0 346100 -17.862453 -17.862453 -0.055498561 -0.10836831 -0.04772119 -0.010406182 -17.862453 0 346200 -17.862454 -17.862454 0.00058903788 0.00026820381 -0.00097638133 0.0024752912 -17.862454 0 346300 -17.862454 -17.862454 0.00044790573 0.001249085 0.00053386389 -0.0004392317 -17.862454 0 346400 -17.862454 -17.862454 0.00086404637 0.0011480712 -0.00011141053 0.0015554785 -17.862454 0 346500 -17.862454 -17.862454 4.4567478e-07 4.4407001e-05 5.8274312e-05 -0.00010134429 -17.862454 0 346537 -17.862454 -17.862454 -0.00011626439 -0.00014377079 -0.00013897766 -6.6044703e-05 -17.862454 0 Loop time of 1.72906 on 1 procs for 764 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 = -17.8624377541 -17.8624539587 -17.8624539587 Force two-norm initial, final = 0.0324781 9.35687e-07 Force max component initial, final = 0.0196851 6.10429e-07 Final line search alpha, max atom move = 1 6.10429e-07 Iterations, force evaluations = 764 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6397 | 1.6397 | 1.6397 | 0.0 | 94.83 Neigh | 0.0016716 | 0.0016716 | 0.0016716 | 0.0 | 0.10 Comm | 0.020592 | 0.020592 | 0.020592 | 0.0 | 1.19 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0011125 | 0.0011125 | 0.0011125 | 0.0 | 0.06 Other | | 0.06584 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 346537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346537 -17.857007 -17.857007 6.2587392 -5.2690133 5.4832007 18.56203 -17.857007 0 346600 -17.857249 -17.857249 -0.53441619 1.3518774 -1.1718304 -1.7832957 -17.857249 0 346700 -17.857257 -17.857257 0.0012615946 0.003811801 0.0085821948 -0.008609212 -17.857257 0 346800 -17.857257 -17.857257 0.001416026 -0.003100475 0.0056834232 0.0016651297 -17.857257 0 346900 -17.857257 -17.857257 -1.715331e-05 0.00019371225 -0.00045356714 0.00020839496 -17.857257 0 346919 -17.857257 -17.857257 0.00013512907 -9.7614881e-05 0.0001885428 0.0003144593 -17.857257 0 Loop time of 0.877488 on 1 procs for 382 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 = -17.8570069543 -17.8572571299 -17.8572571299 Force two-norm initial, final = 0.0864911 1.67424e-06 Force max component initial, final = 0.0788024 1.33492e-06 Final line search alpha, max atom move = 1 1.33492e-06 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79911 | 0.79911 | 0.79911 | 0.0 | 91.07 Neigh | 0.012752 | 0.012752 | 0.012752 | 0.0 | 1.45 Comm | 0.012533 | 0.012533 | 0.012533 | 0.0 | 1.43 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.08 Other | | 0.05232 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 346919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346919 -17.848965 -17.848965 9.611828 -5.46328 6.070345 28.228419 -17.848965 0 347000 -17.849507 -17.849507 -0.50677016 0.25195557 -0.9494543 -0.82281177 -17.849507 0 347100 -17.849515 -17.849515 -0.066735892 -0.046508204 -0.048353613 -0.10534586 -17.849515 0 347200 -17.849515 -17.849515 -0.027040207 -0.012057514 -0.067347759 -0.0017153469 -17.849515 0 347300 -17.849515 -17.849515 0.0019075509 -6.2838648e-05 0.0056134955 0.00017199575 -17.849515 0 347400 -17.849515 -17.849515 -0.0020041814 -0.0050793549 -0.00024261171 -0.00069057762 -17.849515 0 347500 -17.849515 -17.849515 0.00065312928 0.00082963352 0.00084747136 0.00028228297 -17.849515 0 347600 -17.849515 -17.849515 -0.00054352395 -0.0012656577 -8.1332513e-05 -0.00028358161 -17.849515 0 347632 -17.849515 -17.849515 0.00053789119 0.00027591534 0.00061609759 0.00072166062 -17.849515 0 Loop time of 1.54547 on 1 procs for 713 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 = -17.848965428 -17.8495152363 -17.8495152363 Force two-norm initial, final = 0.126851 4.32801e-06 Force max component initial, final = 0.119863 3.06408e-06 Final line search alpha, max atom move = 1 3.06408e-06 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4461 | 1.4461 | 1.4461 | 0.0 | 93.57 Neigh | 0.011407 | 0.011407 | 0.011407 | 0.0 | 0.74 Comm | 0.021669 | 0.021669 | 0.021669 | 0.0 | 1.40 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0011375 | 0.0011375 | 0.0011375 | 0.0 | 0.07 Other | | 0.06493 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 347632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347632 -17.842626 -17.842626 7.7735317 1.7732647 -1.6447624 23.192093 -17.842626 0 347700 -17.842984 -17.842984 0.18489713 0.21419509 0.25223957 0.088256722 -17.842984 0 347800 -17.842994 -17.842994 0.13631911 0.22621404 -0.050421414 0.2331647 -17.842994 0 347900 -17.842995 -17.842995 0.089977402 0.16772214 -0.059989796 0.16219986 -17.842995 0 348000 -17.842995 -17.842995 0.077952623 0.36045027 -0.094867618 -0.031724789 -17.842995 0 348100 -17.842995 -17.842995 0.015250594 0.025769904 -0.027694494 0.047676371 -17.842995 0 348200 -17.842995 -17.842995 0.0060663992 -0.019632357 0.021271378 0.016560176 -17.842995 0 348300 -17.842995 -17.842995 0.0091366321 -0.0018323036 0.046176871 -0.016934671 -17.842995 0 348400 -17.842995 -17.842995 0.00025978232 -0.0017073216 0.0037066781 -0.0012200096 -17.842995 0 348500 -17.842995 -17.842995 -3.0979347e-05 9.9235596e-05 -0.00045556335 0.00026338971 -17.842995 0 348600 -17.842995 -17.842995 0.00010962799 5.3979167e-05 0.00016843115 0.00010647364 -17.842995 0 348696 -17.842995 -17.842995 5.9105056e-06 -7.6346701e-06 2.7984919e-05 -2.6187318e-06 -17.842995 0 Loop time of 2.3916 on 1 procs for 1064 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 = -17.8426260034 -17.8429953957 -17.8429953957 Force two-norm initial, final = 0.100766 1.23875e-07 Force max component initial, final = 0.0985064 1.18901e-07 Final line search alpha, max atom move = 1 1.18901e-07 Iterations, force evaluations = 1064 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2488 | 2.2488 | 2.2488 | 0.0 | 94.03 Neigh | 0.012944 | 0.012944 | 0.012944 | 0.0 | 0.54 Comm | 0.032461 | 0.032461 | 0.032461 | 0.0 | 1.36 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0017867 | 0.0017867 | 0.0017867 | 0.0 | 0.07 Other | | 0.09541 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348696 -17.832997 -17.832997 11.816363 -4.7226713 5.1196141 35.052146 -17.832997 0 348700 -17.833085 -17.833085 -14.53532 -23.703998 -25.853778 5.9518148 -17.833085 0 348800 -17.8338 -17.8338 0.31948208 -0.020096165 0.1171401 0.86140229 -17.8338 0 348900 -17.833803 -17.833803 0.0024508238 0.028541675 -0.035218779 0.014029576 -17.833803 0 349000 -17.833803 -17.833803 -0.078059032 -0.10486629 -0.11930486 -0.010005945 -17.833803 0 349100 -17.833803 -17.833803 -0.0022978789 -0.0050868664 -0.011482765 0.0096759946 -17.833803 0 349200 -17.833803 -17.833803 -0.0052829538 -0.013001421 -0.013251662 0.010404221 -17.833803 0 349300 -17.833803 -17.833803 -0.0022320034 -0.0048706281 -0.0028912257 0.0010658435 -17.833803 0 349400 -17.833803 -17.833803 0.00021242529 -0.0042732695 0.0076744761 -0.0027639307 -17.833803 0 349500 -17.833803 -17.833803 -0.00053224787 -0.00040293046 -0.00024239036 -0.00095142279 -17.833803 0 349600 -17.833803 -17.833803 -1.4282557e-05 3.473711e-05 -4.3035842e-05 -3.4548939e-05 -17.833803 0 349700 -17.833803 -17.833803 1.2521822e-06 -2.7529702e-06 6.9024461e-06 -3.9292923e-07 -17.833803 0 349744 -17.833803 -17.833803 -3.3559205e-07 1.7106785e-07 -6.8417464e-07 -4.9366936e-07 -17.833803 0 Loop time of 2.58913 on 1 procs for 1048 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 = -17.8329971988 -17.8338028869 -17.8338028869 Force two-norm initial, final = 0.154371 3.69125e-09 Force max component initial, final = 0.148919 2.90758e-09 Final line search alpha, max atom move = 1 2.90758e-09 Iterations, force evaluations = 1048 2094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4445 | 2.4445 | 2.4445 | 0.0 | 94.42 Neigh | 0.014354 | 0.014354 | 0.014354 | 0.0 | 0.55 Comm | 0.029619 | 0.029619 | 0.029619 | 0.0 | 1.14 Output | 0.003154 | 0.003154 | 0.003154 | 0.0 | 0.12 Modify | 0.0015459 | 0.0015459 | 0.0015459 | 0.0 | 0.06 Other | | 0.09593 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 34 Dangerous builds = 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 : 349744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349744 -17.824232 -17.824232 11.417135 -4.4175057 4.6463374 34.022572 -17.824232 0 349800 -17.824942 -17.824942 -0.15615512 -0.13714455 -0.11023134 -0.22108947 -17.824942 0 349900 -17.824981 -17.824981 0.25732668 0.26847929 0.20261709 0.30088366 -17.824981 0 350000 -17.824981 -17.824981 -0.029130034 -0.018121618 0.0094593777 -0.078727863 -17.824981 0 350100 -17.824981 -17.824981 -0.0015706875 0.0054879453 0.0022374007 -0.012437409 -17.824981 0 350200 -17.824981 -17.824981 0.00093327585 0.0031206129 -0.007276325 0.0069555397 -17.824981 0 350300 -17.824981 -17.824981 0.00029482128 -0.00043193132 0.0049663628 -0.0036499676 -17.824981 0 350400 -17.824981 -17.824981 -0.0011051716 -0.0011737134 -0.0046135184 0.0024717169 -17.824981 0 350500 -17.824981 -17.824981 -3.1154699e-06 -0.00065219833 2.6224284e-06 0.00064022949 -17.824981 0 350600 -17.824981 -17.824981 -4.8123412e-05 6.0478864e-05 -1.2279405e-05 -0.0001925697 -17.824981 0 350700 -17.824981 -17.824981 8.5601471e-05 9.3593381e-05 3.796584e-05 0.00012524519 -17.824981 0 350752 -17.824981 -17.824981 6.1190693e-05 6.9974711e-05 0.0002157655 -0.00010216813 -17.824981 0 Loop time of 2.29976 on 1 procs for 1008 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 = -17.824232333 -17.8249810239 -17.8249810239 Force two-norm initial, final = 0.14956 1.07014e-06 Force max component initial, final = 0.144599 9.17308e-07 Final line search alpha, max atom move = 1 9.17308e-07 Iterations, force evaluations = 1008 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1529 | 2.1529 | 2.1529 | 0.0 | 93.61 Neigh | 0.017422 | 0.017422 | 0.017422 | 0.0 | 0.76 Comm | 0.027396 | 0.027396 | 0.027396 | 0.0 | 1.19 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0013387 | 0.0013387 | 0.0013387 | 0.0 | 0.06 Other | | 0.1005 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 350752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350752 -17.816508 -17.816508 9.8305477 -4.6010148 3.6744726 30.418185 -17.816508 0 350800 -17.817074 -17.817074 -0.56629927 -0.65749494 -0.71156689 -0.32983597 -17.817074 0 350900 -17.817104 -17.817104 0.0051202826 0.0099806335 -0.0017488459 0.0071290602 -17.817104 0 351000 -17.817104 -17.817104 0.0074118374 0.0070331285 -0.0067020598 0.021904444 -17.817104 0 351100 -17.817104 -17.817104 0.00077429196 -3.642935e-06 1.8534647e-05 0.0023079842 -17.817104 0 351200 -17.817104 -17.817104 -8.6946189e-05 -0.00032107524 -0.00038454588 0.00044478255 -17.817104 0 351300 -17.817104 -17.817104 0.00018185379 0.00016857083 0.00014897782 0.0002280127 -17.817104 0 351394 -17.817104 -17.817104 -9.1855062e-05 -8.6507722e-05 -8.7322002e-05 -0.00010173546 -17.817104 0 Loop time of 1.94542 on 1 procs for 642 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 = -17.8165075621 -17.8171037246 -17.8171037246 Force two-norm initial, final = 0.133841 7.72741e-07 Force max component initial, final = 0.129328 4.32528e-07 Final line search alpha, max atom move = 1 4.32528e-07 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8242 | 1.8242 | 1.8242 | 0.0 | 93.77 Neigh | 0.044499 | 0.044499 | 0.044499 | 0.0 | 2.29 Comm | 0.01925 | 0.01925 | 0.01925 | 0.0 | 0.99 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.05 Other | | 0.05637 | | | 2.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 351394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351394 -17.81012 -17.81012 9.2860445 -2.7990793 4.6088889 26.048324 -17.81012 0 351400 -17.810413 -17.810413 -2.9822156 -10.038417 -8.1075892 9.1993596 -17.810413 0 351500 -17.810557 -17.810557 0.023753268 0.17238332 -0.32627206 0.22514855 -17.810557 0 351600 -17.810558 -17.810558 0.016197741 0.0088600334 0.026336094 0.013397096 -17.810558 0 351700 -17.810558 -17.810558 0.0041172407 0.0069893142 0.0014748939 0.0038875138 -17.810558 0 351800 -17.810558 -17.810558 -0.012235103 -0.018947027 -0.018018902 0.00026061857 -17.810558 0 351856 -17.810558 -17.810558 -0.00029927119 -0.00025146834 0.00011633814 -0.00076268336 -17.810558 0 Loop time of 2.08552 on 1 procs for 462 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 = -17.8101195336 -17.8105579839 -17.8105579839 Force two-norm initial, final = 0.114904 4.08679e-06 Force max component initial, final = 0.110785 3.24376e-06 Final line search alpha, max atom move = 1 3.24376e-06 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3067 | 1.3067 | 1.3067 | 0.0 | 62.66 Neigh | 0.012413 | 0.012413 | 0.012413 | 0.0 | 0.60 Comm | 0.16302 | 0.16302 | 0.16302 | 0.0 | 7.82 Output | 0.004425 | 0.004425 | 0.004425 | 0.0 | 0.21 Modify | 0.061268 | 0.061268 | 0.061268 | 0.0 | 2.94 Other | | 0.5377 | | | 25.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 351856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351856 -17.805157 -17.805157 7.4255391 -1.9943862 2.9523941 21.31861 -17.805157 0 351900 -17.805424 -17.805424 0.14487535 0.19182556 0.10580386 0.13699664 -17.805424 0 352000 -17.805439 -17.805439 -0.034795065 -0.073377083 -0.062706619 0.031698508 -17.805439 0 352100 -17.80544 -17.80544 -0.082143316 -0.049105269 -0.055110859 -0.14221382 -17.80544 0 352200 -17.80544 -17.80544 -0.041210769 -0.0028912352 -0.084977612 -0.035763461 -17.80544 0 352300 -17.80544 -17.80544 0.00048926563 0.0013779042 0.0015295936 -0.0014397009 -17.80544 0 352400 -17.80544 -17.80544 0.00034868496 8.8588175e-05 0.00070271864 0.00025474807 -17.80544 0 352488 -17.80544 -17.80544 5.5280876e-05 8.4757536e-05 -0.00018317766 0.00026426275 -17.80544 0 Loop time of 1.4511 on 1 procs for 632 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 = -17.8051571601 -17.805439931 -17.805439931 Force two-norm initial, final = 0.093288 1.42958e-06 Force max component initial, final = 0.0906984 1.12428e-06 Final line search alpha, max atom move = 1 1.12428e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3603 | 1.3603 | 1.3603 | 0.0 | 93.75 Neigh | 0.011513 | 0.011513 | 0.011513 | 0.0 | 0.79 Comm | 0.022077 | 0.022077 | 0.022077 | 0.0 | 1.52 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.002183 | 0.002183 | 0.002183 | 0.0 | 0.15 Other | | 0.05484 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 352488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352488 -17.80162 -17.80162 4.7606339 -1.8848029 1.6956868 14.471018 -17.80162 0 352500 -17.801733 -17.801733 -0.79295007 -0.40458081 -0.97202792 -1.0022415 -17.801733 0 352600 -17.801764 -17.801764 0.047767004 0.088113982 0.058210427 -0.0030233959 -17.801764 0 352700 -17.801765 -17.801765 0.0039884859 0.037259022 0.012593307 -0.037886871 -17.801765 0 352800 -17.801765 -17.801765 0.021563752 0.097653136 -0.0061511381 -0.026810742 -17.801765 0 352900 -17.801765 -17.801765 0.074858821 0.05843966 0.049929378 0.11620743 -17.801765 0 353000 -17.801765 -17.801765 0.0014413661 -0.0045684958 0.0082386011 0.00065399321 -17.801765 0 353100 -17.801765 -17.801765 5.6821536e-05 -0.00010012798 0.00019449662 7.6095971e-05 -17.801765 0 353184 -17.801765 -17.801765 1.6051417e-05 -5.457756e-05 8.6546519e-05 1.6185291e-05 -17.801765 0 Loop time of 1.47607 on 1 procs for 696 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8016203242 -17.8017654865 -17.8017654865 Force two-norm initial, final = 0.0634815 4.45948e-07 Force max component initial, final = 0.0615819 3.68362e-07 Final line search alpha, max atom move = 1 3.68362e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3941 | 1.3941 | 1.3941 | 0.0 | 94.45 Neigh | 0.0055332 | 0.0055332 | 0.0055332 | 0.0 | 0.37 Comm | 0.01792 | 0.01792 | 0.01792 | 0.0 | 1.21 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00085974 | 0.00085974 | 0.00085974 | 0.0 | 0.06 Other | | 0.05752 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 353184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353184 -17.799518 -17.799518 2.0939405 -1.655349 0.36186707 7.5753033 -17.799518 0 353200 -17.799554 -17.799554 -0.036708274 -0.011611608 -1.9494612 1.850948 -17.799554 0 353300 -17.799562 -17.799562 0.015098041 0.027438473 0.012309071 0.0055465787 -17.799562 0 353400 -17.799562 -17.799562 0.002160478 0.010314683 -0.011313679 0.0074804303 -17.799562 0 353500 -17.799562 -17.799562 -0.0095845891 -0.0061512328 -0.023634555 0.00103202 -17.799562 0 353600 -17.799562 -17.799562 0.0003018955 0.00018494119 0.00063192974 8.8815571e-05 -17.799562 0 353700 -17.799562 -17.799562 5.3470266e-05 0.00016339438 1.9115676e-05 -2.2099261e-05 -17.799562 0 353800 -17.799562 -17.799562 3.2000368e-07 1.0900685e-07 1.6687997e-06 -8.1779548e-07 -17.799562 0 353900 -17.799562 -17.799562 -1.6299138e-07 -7.3767764e-08 -1.8706443e-07 -2.2814195e-07 -17.799562 0 354000 -17.799562 -17.799562 9.9423967e-09 2.7723754e-08 1.5300057e-08 -1.3196621e-08 -17.799562 0 354100 -17.799562 -17.799562 1.5035671e-08 2.5106275e-08 3.1400965e-09 1.6860641e-08 -17.799562 0 354123 -17.799562 -17.799562 -3.9455034e-10 -1.5790771e-09 -1.051426e-09 1.446852e-09 -17.799562 0 Loop time of 1.94541 on 1 procs for 939 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7995177651 -17.7995620143 -17.7995620143 Force two-norm initial, final = 0.0336482 1.11312e-11 Force max component initial, final = 0.0322433 6.72181e-12 Final line search alpha, max atom move = 1 6.72181e-12 Iterations, force evaluations = 939 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8378 | 1.8378 | 1.8378 | 0.0 | 94.47 Neigh | 0.0039001 | 0.0039001 | 0.0039001 | 0.0 | 0.20 Comm | 0.024143 | 0.024143 | 0.024143 | 0.0 | 1.24 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.01 Modify | 0.0011866 | 0.0011866 | 0.0011866 | 0.0 | 0.06 Other | | 0.07814 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 354123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354123 -17.798785 -17.798785 0.99391036 -0.37154181 0.32480164 3.0284713 -17.798785 0 354200 -17.798791 -17.798791 0.072056551 0.028476972 0.095885456 0.091807224 -17.798791 0 354300 -17.798791 -17.798791 0.012956206 0.021732488 0.010211538 0.006924592 -17.798791 0 354400 -17.798791 -17.798791 -0.0035131996 0.0051634289 -0.024618997 0.0089159692 -17.798791 0 354500 -17.798791 -17.798791 0.00028337124 -0.00085839029 -0.00079257102 0.002501075 -17.798791 0 354600 -17.798791 -17.798791 0.0008128448 -0.00025998169 -0.00014901977 0.0028475359 -17.798791 0 354700 -17.798791 -17.798791 0.00041651059 0.00016037901 0.00018613315 0.00090301961 -17.798791 0 354740 -17.798791 -17.798791 -0.00040450666 -0.00042748551 -0.00042419486 -0.0003618396 -17.798791 0 Loop time of 1.22247 on 1 procs for 617 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7987847814 -17.7987910886 -17.7987910886 Force two-norm initial, final = 0.0132628 3.09198e-06 Force max component initial, final = 0.0128914 1.81976e-06 Final line search alpha, max atom move = 1 1.81976e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1562 | 1.1562 | 1.1562 | 0.0 | 94.58 Neigh | 0.002553 | 0.002553 | 0.002553 | 0.0 | 0.21 Comm | 0.014859 | 0.014859 | 0.014859 | 0.0 | 1.22 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00063181 | 0.00063181 | 0.00063181 | 0.0 | 0.05 Other | | 0.04809 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 354740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354740 -17.79942 -17.79942 -0.80758367 0.35872764 -0.2943103 -2.4871683 -17.79942 0 354800 -17.799424 -17.799424 -0.029541971 0.011776185 0.032699728 -0.13310183 -17.799424 0 354900 -17.799424 -17.799424 0.011014685 0.012002357 0.0047079539 0.016333745 -17.799424 0 355000 -17.799424 -17.799424 -0.00015344 -0.00067229949 0.00053421967 -0.00032224019 -17.799424 0 355100 -17.799424 -17.799424 2.124804e-09 1.8820882e-05 -1.1925487e-05 -6.8890202e-06 -17.799424 0 Loop time of 0.757617 on 1 procs for 360 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7994198735 -17.7994241683 -17.7994241683 Force two-norm initial, final = 0.0109326 1.09733e-07 Force max component initial, final = 0.0105876 8.01155e-08 Final line search alpha, max atom move = 0.5 4.00577e-08 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71628 | 0.71628 | 0.71628 | 0.0 | 94.54 Neigh | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.10 Comm | 0.0094697 | 0.0094697 | 0.0094697 | 0.0 | 1.25 Output | 7.6294e-05 | 7.6294e-05 | 7.6294e-05 | 0.0 | 0.01 Modify | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.06 Other | | 0.03054 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355100 -17.801419 -17.801419 -2.5585593 1.0614373 -0.8966586 -7.8404565 -17.801419 0 355200 -17.801462 -17.801462 -0.28025102 -0.25808243 -0.30883817 -0.27383246 -17.801462 0 355300 -17.801463 -17.801463 0.0064134941 0.029255087 -0.014611521 0.0045969161 -17.801463 0 355400 -17.801463 -17.801463 -0.0023734612 0.0038354927 -0.023503288 0.012547412 -17.801463 0 355500 -17.801463 -17.801463 -0.0046386382 0.024740022 0.0048626096 -0.043518546 -17.801463 0 355600 -17.801463 -17.801463 0.0015439411 0.001602532 0.0020597384 0.00096955283 -17.801463 0 355700 -17.801463 -17.801463 -0.00010245228 -0.0002771831 -0.00068782894 0.00065765521 -17.801463 0 355800 -17.801463 -17.801463 -0.00022229454 -0.00022965549 -0.00017116021 -0.00026606791 -17.801463 0 355813 -17.801463 -17.801463 -3.2139411e-05 -1.9267787e-05 -8.2682047e-05 5.5316028e-06 -17.801463 0 Loop time of 1.47359 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8014194978 -17.8014631235 -17.8014631235 Force two-norm initial, final = 0.0344112 4.86911e-07 Force max component initial, final = 0.0333749 3.51925e-07 Final line search alpha, max atom move = 0.5 1.75962e-07 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3917 | 1.3917 | 1.3917 | 0.0 | 94.44 Neigh | 0.0033245 | 0.0033245 | 0.0033245 | 0.0 | 0.23 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 1.31 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.06 Other | | 0.05812 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 355813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355813 -17.804789 -17.804789 -4.2519605 1.7259032 -1.4900471 -12.991738 -17.804789 0 355900 -17.804909 -17.804909 0.1489697 0.4534665 0.036538313 -0.043095722 -17.804909 0 356000 -17.80491 -17.80491 -0.27332082 -0.31108604 -0.049821692 -0.45905473 -17.80491 0 356100 -17.804911 -17.804911 0.13757022 0.17496312 0.16656511 0.071182424 -17.804911 0 356200 -17.804911 -17.804911 -0.00043655986 -0.0059865643 0.019547076 -0.014870191 -17.804911 0 356300 -17.804911 -17.804911 0.0076455081 0.01962932 -0.014250566 0.01755777 -17.804911 0 356400 -17.804911 -17.804911 -0.0010056209 -0.0015081494 -0.00031582688 -0.0011928865 -17.804911 0 356500 -17.804911 -17.804911 0.0010952965 0.0016628626 0.0010158182 0.00060720858 -17.804911 0 356600 -17.804911 -17.804911 -0.00011093956 -9.6627753e-06 -0.00044710689 0.00012395098 -17.804911 0 356645 -17.804911 -17.804911 2.8196012e-05 4.7513116e-05 1.3526063e-05 2.3548857e-05 -17.804911 0 Loop time of 1.74491 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 = -17.8047888259 -17.8049110663 -17.8049110663 Force two-norm initial, final = 0.0570032 2.35474e-07 Force max component initial, final = 0.0552971 2.02193e-07 Final line search alpha, max atom move = 1 2.02193e-07 Iterations, force evaluations = 832 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6444 | 1.6444 | 1.6444 | 0.0 | 94.24 Neigh | 0.008359 | 0.008359 | 0.008359 | 0.0 | 0.48 Comm | 0.022816 | 0.022816 | 0.022816 | 0.0 | 1.31 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0010426 | 0.0010426 | 0.0010426 | 0.0 | 0.06 Other | | 0.06813 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356645 -17.809524 -17.809524 -5.8675817 2.3429993 -2.0774014 -17.868343 -17.809524 0 356700 -17.809753 -17.809753 -0.71312219 1.4325247 -0.94502658 -2.6268647 -17.809753 0 356800 -17.809759 -17.809759 0.019810889 -0.27355369 0.015202494 0.31778386 -17.809759 0 356900 -17.80976 -17.80976 0.11186043 0.021001987 0.15165878 0.16292051 -17.80976 0 357000 -17.80976 -17.80976 -0.0025791534 0.0030278785 0.0081278608 -0.018893199 -17.80976 0 357100 -17.80976 -17.80976 -0.0024185062 -0.027413959 0.025456983 -0.0052985423 -17.80976 0 357200 -17.80976 -17.80976 0.010887182 0.011036439 0.020610166 0.0010149412 -17.80976 0 357300 -17.80976 -17.80976 -0.0016636948 -0.0006934957 -0.00035680484 -0.0039407839 -17.80976 0 357400 -17.80976 -17.80976 -8.5559296e-05 -0.00056838235 0.00020820204 0.00010350242 -17.80976 0 357500 -17.80976 -17.80976 -0.00016979344 0.0003572891 -0.00039850318 -0.00046816624 -17.80976 0 357600 -17.80976 -17.80976 0.00031787015 0.00010174481 0.00041254518 0.00043932046 -17.80976 0 357700 -17.80976 -17.80976 -7.3996354e-07 -3.0386813e-05 2.6466814e-05 1.7001085e-06 -17.80976 0 357702 -17.80976 -17.80976 -2.5069322e-08 3.0628389e-08 -6.3707461e-08 -4.2128893e-08 -17.80976 0 Loop time of 2.25209 on 1 procs for 1057 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8095241914 -17.8097603516 -17.8097603516 Force two-norm initial, final = 0.0783948 2.53079e-08 Force max component initial, final = 0.0760409 6.94859e-09 Final line search alpha, max atom move = 0.5 3.4743e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1224 | 2.1224 | 2.1224 | 0.0 | 94.24 Neigh | 0.011388 | 0.011388 | 0.011388 | 0.0 | 0.51 Comm | 0.028998 | 0.028998 | 0.028998 | 0.0 | 1.29 Output | 0.00041175 | 0.00041175 | 0.00041175 | 0.0 | 0.02 Modify | 0.0012686 | 0.0012686 | 0.0012686 | 0.0 | 0.06 Other | | 0.08766 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 357702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357702 -17.815643 -17.815643 -7.0128378 3.3746902 -2.9671587 -21.446045 -17.815643 0 357800 -17.816007 -17.816007 -0.081239191 -0.04402825 -0.15331825 -0.046371077 -17.816007 0 357900 -17.816009 -17.816009 0.027039656 0.0019168462 0.029680893 0.049521228 -17.816009 0 358000 -17.816009 -17.816009 0.061013964 0.0041800106 0.066265015 0.11259687 -17.816009 0 358100 -17.816009 -17.816009 -0.026336946 -0.045278574 -0.032101781 -0.0016304844 -17.816009 0 358200 -17.816009 -17.816009 -0.014226793 -0.0079257646 -0.013558124 -0.021196491 -17.816009 0 358300 -17.81601 -17.81601 -0.0087732439 -0.022046109 -0.0050813702 0.00080774688 -17.81601 0 358400 -17.81601 -17.81601 -0.001615101 0.013110569 -0.012733998 -0.0052218744 -17.81601 0 358500 -17.81601 -17.81601 0.0015034291 0.0014620797 0.0014239729 0.0016242347 -17.81601 0 358573 -17.81601 -17.81601 -2.622371e-05 -7.9003153e-06 -7.2882651e-06 -6.3482551e-05 -17.81601 0 Loop time of 1.79476 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8156433905 -17.8160095052 -17.8160095052 Force two-norm initial, final = 0.0947743 3.13764e-07 Force max component initial, final = 0.0912453 2.70097e-07 Final line search alpha, max atom move = 1 2.70097e-07 Iterations, force evaluations = 871 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6845 | 1.6845 | 1.6845 | 0.0 | 93.86 Neigh | 0.014312 | 0.014312 | 0.014312 | 0.0 | 0.80 Comm | 0.024134 | 0.024134 | 0.024134 | 0.0 | 1.34 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.0011268 | 0.0011268 | 0.0011268 | 0.0 | 0.06 Other | | 0.07048 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 34 Dangerous builds = 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 : 358573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 358573 -17.823105 -17.823105 -8.3601741 3.9904912 -3.0076426 -26.063371 -17.823105 0 358600 -17.823575 -17.823575 -0.30029303 -0.26207094 -1.234011 0.59520283 -17.823575 0 358700 -17.823632 -17.823632 0.10276071 0.19205865 -0.81862802 0.9348515 -17.823632 0 358800 -17.823633 -17.823633 -0.02302861 -0.049857585 -0.0083552148 -0.01087303 -17.823633 0 358900 -17.823633 -17.823633 -0.031407454 -0.030743599 -0.029682096 -0.033796667 -17.823633 0 359000 -17.823633 -17.823633 -0.0009441203 -0.0060910551 -0.0011271382 0.0043858324 -17.823633 0 359100 -17.823633 -17.823633 0.014952695 0.022428625 0.013095334 0.0093341266 -17.823633 0 359200 -17.823633 -17.823633 -0.00022739182 0.002173502 0.00043824061 -0.0032939181 -17.823633 0 359300 -17.823633 -17.823633 0.0010268811 0.0011630434 0.00090170979 0.0010158901 -17.823633 0 359400 -17.823633 -17.823633 0.0003503668 -0.00010764391 0.00018451327 0.00097423102 -17.823633 0 359487 -17.823633 -17.823633 -0.00035415011 -0.00010369956 0.00026642802 -0.0012251788 -17.823633 0 Loop time of 1.94075 on 1 procs for 914 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8231051395 -17.8236332782 -17.8236332782 Force two-norm initial, final = 0.114658 5.44983e-06 Force max component initial, final = 0.110859 5.21135e-06 Final line search alpha, max atom move = 1 5.21135e-06 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8208 | 1.8208 | 1.8208 | 0.0 | 93.82 Neigh | 0.017087 | 0.017087 | 0.017087 | 0.0 | 0.88 Comm | 0.025805 | 0.025805 | 0.025805 | 0.0 | 1.33 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.06 Other | | 0.07576 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 359487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359487 -17.831626 -17.831626 -10.474741 2.5247067 -3.85438 -30.094549 -17.831626 0 359500 -17.832184 -17.832184 0.3430304 -0.84104267 1.3774225 0.49271138 -17.832184 0 359600 -17.832312 -17.832312 0.10412976 -0.067651816 0.3542936 0.025747498 -17.832312 0 359700 -17.832313 -17.832313 -0.027392308 -0.034030388 -0.030093816 -0.018052722 -17.832313 0 359800 -17.832313 -17.832313 0.01555484 -0.030457743 0.036264609 0.040857653 -17.832313 0 359900 -17.832313 -17.832313 0.002396762 0.0012964397 0.0015332118 0.0043606344 -17.832313 0 359985 -17.832313 -17.832313 -0.00028584944 -0.00032990686 -0.00033238351 -0.00019525796 -17.832313 0 Loop time of 1.05566 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8316262746 -17.8323134238 -17.8323134238 Force two-norm initial, final = 0.13145 2.23008e-06 Force max component initial, final = 0.12796 1.41279e-06 Final line search alpha, max atom move = 1 1.41279e-06 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97274 | 0.97274 | 0.97274 | 0.0 | 92.15 Neigh | 0.026183 | 0.026183 | 0.026183 | 0.0 | 2.48 Comm | 0.014771 | 0.014771 | 0.014771 | 0.0 | 1.40 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00059533 | 0.00059533 | 0.00059533 | 0.0 | 0.06 Other | | 0.04126 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 359985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359985 -17.840767 -17.840767 -10.142626 3.9451597 -4.2451035 -30.127935 -17.840767 0 360000 -17.84136 -17.84136 2.0958939 4.4155177 -0.26157126 2.1337352 -17.84136 0 360100 -17.841489 -17.841489 -0.05460472 0.44520161 0.013875924 -0.6228917 -17.841489 0 360200 -17.841491 -17.841491 -0.024145169 -0.02123928 -0.02449648 -0.026699746 -17.841491 0 360300 -17.841491 -17.841491 0.0066997582 0.010991401 0.0028524361 0.0062554378 -17.841491 0 360400 -17.841491 -17.841491 -0.0042101319 -0.0080832772 -0.0085196761 0.0039725576 -17.841491 0 360500 -17.841491 -17.841491 -0.010406404 -0.013168678 -0.011970982 -0.0060795531 -17.841491 0 360600 -17.841491 -17.841491 -0.010204192 -0.011464139 -0.010219313 -0.0089291229 -17.841491 0 360700 -17.841491 -17.841491 0.00049848034 -0.0015199102 0.0023670415 0.00064830976 -17.841491 0 360800 -17.841491 -17.841491 0.00014907385 4.839045e-06 -0.00018932713 0.00063170965 -17.841491 0 360877 -17.841491 -17.841491 -9.0405043e-05 -8.3495456e-06 -0.00015406582 -0.00010879976 -17.841491 0 Loop time of 1.88639 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 = -17.8407671641 -17.8414910998 -17.8414910998 Force two-norm initial, final = 0.132535 1.77255e-06 Force max component initial, final = 0.128052 6.54625e-07 Final line search alpha, max atom move = 1 6.54625e-07 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7658 | 1.7658 | 1.7658 | 0.0 | 93.61 Neigh | 0.021034 | 0.021034 | 0.021034 | 0.0 | 1.12 Comm | 0.024181 | 0.024181 | 0.024181 | 0.0 | 1.28 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.05 Other | | 0.07416 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360877 -17.84959 -17.84959 -9.9597337 3.0123361 -4.4261784 -28.465359 -17.84959 0 360900 -17.850166 -17.850166 5.5793535 7.3910691 -1.2664739 10.613465 -17.850166 0 361000 -17.850238 -17.850238 -0.036285708 -0.11886974 -0.53996026 0.54997288 -17.850238 0 361100 -17.850244 -17.850244 -0.035301473 -0.064707205 -0.054216341 0.013019128 -17.850244 0 361200 -17.850244 -17.850244 -0.040017156 -0.11763799 -0.13085007 0.12843659 -17.850244 0 361300 -17.850244 -17.850244 0.0030464653 0.0051490694 0.0007829723 0.0032073542 -17.850244 0 361400 -17.850244 -17.850244 0.00023546942 -0.00030949164 0.00070371979 0.0003121801 -17.850244 0 361500 -17.850244 -17.850244 3.2906029e-05 0.00010620136 -8.1160584e-05 7.3677306e-05 -17.850244 0 361583 -17.850244 -17.850244 -3.0124954e-08 9.5116362e-08 -1.1923358e-07 -6.6257639e-08 -17.850244 0 Loop time of 1.52329 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8495904344 -17.8502442115 -17.8502442115 Force two-norm initial, final = 0.125127 4.98968e-08 Force max component initial, final = 0.12094 9.59095e-09 Final line search alpha, max atom move = 0.5 4.79547e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4121 | 1.4121 | 1.4121 | 0.0 | 92.70 Neigh | 0.029337 | 0.029337 | 0.029337 | 0.0 | 1.93 Comm | 0.020706 | 0.020706 | 0.020706 | 0.0 | 1.36 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00096488 | 0.00096488 | 0.00096488 | 0.0 | 0.06 Other | | 0.06003 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 361583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361583 -17.856746 -17.856746 -7.6157622 3.8940795 -4.2237736 -22.517593 -17.856746 0 361600 -17.857095 -17.857095 -4.0018809 -1.896578 0.25654534 -10.36561 -17.857095 0 361700 -17.857147 -17.857147 1.1283778 1.5517991 0.61625202 1.2170823 -17.857147 0 361800 -17.857153 -17.857153 0.3017289 0.17834724 0.15550225 0.57133723 -17.857153 0 361900 -17.857155 -17.857155 0.02566878 0.045122433 0.15936904 -0.12748513 -17.857155 0 362000 -17.857156 -17.857156 -0.016971216 -0.075723231 -0.020704654 0.045514237 -17.857156 0 362100 -17.857156 -17.857156 -0.012157532 -0.010478492 -0.046855414 0.02086131 -17.857156 0 362200 -17.857156 -17.857156 -0.00038788459 -0.00090979623 -0.0010324572 0.00077859966 -17.857156 0 362300 -17.857156 -17.857156 0.00076979898 0.00090874356 0.0010022182 0.00039843522 -17.857156 0 362400 -17.857156 -17.857156 -4.2127147e-06 1.233862e-05 -1.4133076e-05 -1.0843688e-05 -17.857156 0 362415 -17.857156 -17.857156 -4.3586071e-06 -5.1525098e-06 -5.1828625e-06 -2.740449e-06 -17.857156 0 Loop time of 1.71225 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8567460924 -17.8571564152 -17.8571564152 Force two-norm initial, final = 0.100348 3.41102e-08 Force max component initial, final = 0.0956364 2.20089e-08 Final line search alpha, max atom move = 1 2.20089e-08 Iterations, force evaluations = 832 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6016 | 1.6016 | 1.6016 | 0.0 | 93.54 Neigh | 0.020252 | 0.020252 | 0.020252 | 0.0 | 1.18 Comm | 0.022353 | 0.022353 | 0.022353 | 0.0 | 1.31 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.06 Other | | 0.06688 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 362415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362415 -17.860595 -17.860595 -3.5750768 3.7530747 -2.7683026 -11.710003 -17.860595 0 362500 -17.860707 -17.860707 -0.18934213 -0.17267773 -0.27603814 -0.11931051 -17.860707 0 362600 -17.860707 -17.860707 -0.00097550143 -0.030008574 0.011789528 0.015292541 -17.860707 0 362700 -17.860707 -17.860707 0.00065165062 0.0043139763 0.00080088123 -0.0031599057 -17.860707 0 362800 -17.860707 -17.860707 0.0012897527 0.0003882165 0.00028805932 0.0031929823 -17.860707 0 362900 -17.860707 -17.860707 -0.0054788707 -0.0077102447 -0.0075343194 -0.0011920481 -17.860707 0 363000 -17.860707 -17.860707 -0.00042257138 0.00099143462 0.0010321881 -0.0032913368 -17.860707 0 363100 -17.860707 -17.860707 0.0005404353 0.00056248417 0.00054302573 0.000515796 -17.860707 0 363200 -17.860707 -17.860707 -9.6537722e-05 -0.00024880639 4.9147848e-05 -8.995463e-05 -17.860707 0 363300 -17.860707 -17.860707 -7.9347743e-06 6.8008244e-06 -1.7611783e-05 -1.2993364e-05 -17.860707 0 363359 -17.860707 -17.860707 1.6917599e-07 -1.8846786e-07 5.1293763e-07 1.8305822e-07 -17.860707 0 Loop time of 1.92234 on 1 procs for 944 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8605952971 -17.8607074421 -17.8607074421 Force two-norm initial, final = 0.0543538 2.90971e-09 Force max component initial, final = 0.0497216 2.17788e-09 Final line search alpha, max atom move = 1 2.17788e-09 Iterations, force evaluations = 944 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8155 | 1.8155 | 1.8155 | 0.0 | 94.44 Neigh | 0.007272 | 0.007272 | 0.007272 | 0.0 | 0.38 Comm | 0.023308 | 0.023308 | 0.023308 | 0.0 | 1.21 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010951 | 0.0010951 | 0.0010951 | 0.0 | 0.06 Other | | 0.07491 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15591 ave 15591 max 15591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15591 Ave neighs/atom = 134.405 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 : 363359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363359 -17.859802 -17.859802 1.1851681 1.8985604 -1.4502012 3.1071452 -17.859802 0 363400 -17.859809 -17.859809 -0.20230958 -0.11156714 -0.35656833 -0.13879327 -17.859809 0 363500 -17.85981 -17.85981 -0.013649495 -0.17877825 0.15953073 -0.021700969 -17.85981 0 363600 -17.85981 -17.85981 0.0054906852 0.0044642167 0.0032036988 0.0088041402 -17.85981 0 363700 -17.85981 -17.85981 0.0010289136 0.00104818 0.0028681539 -0.00082959317 -17.85981 0 363800 -17.85981 -17.85981 0.0027421767 0.0042702673 -0.00022740226 0.0041836652 -17.85981 0 363900 -17.85981 -17.85981 0.00047741989 0.0011330083 0.00040313798 -0.00010388658 -17.85981 0 364000 -17.85981 -17.85981 7.8038921e-06 -6.4206815e-06 8.1021002e-06 2.1730258e-05 -17.85981 0 364100 -17.85981 -17.85981 -1.3698858e-05 -1.012558e-05 -1.8815734e-05 -1.215526e-05 -17.85981 0 364138 -17.85981 -17.85981 1.0698676e-08 6.1496334e-08 2.3569569e-08 -5.2969875e-08 -17.85981 0 Loop time of 1.60048 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.8598021256 -17.8598097385 -17.8598097385 Force two-norm initial, final = 0.0168378 1.20551e-09 Force max component initial, final = 0.0131915 2.61087e-10 Final line search alpha, max atom move = 0.5 1.30543e-10 Iterations, force evaluations = 779 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5155 | 1.5155 | 1.5155 | 0.0 | 94.69 Neigh | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.09 Comm | 0.01949 | 0.01949 | 0.01949 | 0.0 | 1.22 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00096369 | 0.00096369 | 0.00096369 | 0.0 | 0.06 Other | | 0.0629 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364138 -17.854045 -17.854045 6.8169017 1.6674277 -0.7834131 19.566691 -17.854045 0 364200 -17.854312 -17.854312 1.2925106 0.66602977 1.5768759 1.6346262 -17.854312 0 364300 -17.854317 -17.854317 0.11604999 0.040152516 0.069561166 0.2384363 -17.854317 0 364400 -17.854317 -17.854317 0.098078947 0.13846834 0.1446864 0.011082097 -17.854317 0 364500 -17.854318 -17.854318 -0.0056700623 -0.060338269 0.084371256 -0.041043174 -17.854318 0 364600 -17.854319 -17.854319 0.00045738112 0.00048382789 0.00090594766 -1.7632201e-05 -17.854319 0 364700 -17.854319 -17.854319 0.0017262807 0.0018095687 0.0018080364 0.0015612371 -17.854319 0 364800 -17.854319 -17.854319 0.00099926405 0.0018612992 0.0019265761 -0.00079008309 -17.854319 0 364900 -17.854319 -17.854319 -0.00021311803 -0.0021567676 0.00016036583 0.0013570477 -17.854319 0 364947 -17.854319 -17.854319 -1.135677e-06 2.3627221e-05 2.3784085e-05 -5.0818338e-05 -17.854319 0 Loop time of 1.73475 on 1 procs for 809 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8540449778 -17.8543190138 -17.8543190138 Force two-norm initial, final = 0.0849483 3.2465e-07 Force max component initial, final = 0.0830739 2.15748e-07 Final line search alpha, max atom move = 1 2.15748e-07 Iterations, force evaluations = 809 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6314 | 1.6314 | 1.6314 | 0.0 | 94.04 Neigh | 0.011248 | 0.011248 | 0.011248 | 0.0 | 0.65 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 1.32 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.07 Other | | 0.06799 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 364947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364947 -17.844592 -17.844592 11.063502 1.1094287 -0.36756581 32.448644 -17.844592 0 365000 -17.84531 -17.84531 1.7730868 6.0414375 4.516204 -5.2383811 -17.84531 0 365100 -17.845344 -17.845344 -0.0084972553 0.025045861 -0.12761026 0.077072631 -17.845344 0 365200 -17.845344 -17.845344 -0.017530105 -0.0075160392 -0.044509905 -0.0005643714 -17.845344 0 365300 -17.845344 -17.845344 0.00021623955 -0.0049109615 0.0019866739 0.0035730062 -17.845344 0 365400 -17.845344 -17.845344 -1.1819402e-05 4.7985587e-05 -5.9088008e-05 -2.4355786e-05 -17.845344 0 365403 -17.845344 -17.845344 -0.00017161775 0.00011477078 -0.00018016092 -0.0004494631 -17.845344 0 Loop time of 0.978489 on 1 procs for 456 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8445922334 -17.8453444477 -17.8453444477 Force two-norm initial, final = 0.140472 2.12078e-06 Force max component initial, final = 0.137795 1.90855e-06 Final line search alpha, max atom move = 1 1.90855e-06 Iterations, force evaluations = 456 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90726 | 0.90726 | 0.90726 | 0.0 | 92.72 Neigh | 0.019443 | 0.019443 | 0.019443 | 0.0 | 1.99 Comm | 0.013254 | 0.013254 | 0.013254 | 0.0 | 1.35 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.06 Other | | 0.03784 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365403 -17.833411 -17.833411 13.373423 -1.0850267 0.48987607 40.715419 -17.833411 0 365500 -17.83452 -17.83452 -0.3067652 -0.644711 -0.28235346 0.0067688433 -17.83452 0 365600 -17.834528 -17.834528 0.039082301 0.079247804 0.026001532 0.011997566 -17.834528 0 365700 -17.834528 -17.834528 0.027735066 -0.010800509 0.01705406 0.076951648 -17.834528 0 365800 -17.834529 -17.834529 -0.0043288591 -0.0021707811 -0.0018247407 -0.0089910554 -17.834529 0 365900 -17.834529 -17.834529 0.0011651109 0.00096124894 0.0021629564 0.00037112729 -17.834529 0 366000 -17.834529 -17.834529 0.00013643104 -0.00018362652 -0.00011469806 0.00070761772 -17.834529 0 366052 -17.834529 -17.834529 0.00045080145 0.00073096335 0.00061460631 6.8346869e-06 -17.834529 0 Loop time of 1.37645 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 = -17.8334108244 -17.8345285156 -17.8345285156 Force two-norm initial, final = 0.176185 4.48848e-06 Force max component initial, final = 0.172963 3.10705e-06 Final line search alpha, max atom move = 1 3.10705e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.277 | 1.277 | 1.277 | 0.0 | 92.77 Neigh | 0.025579 | 0.025579 | 0.025579 | 0.0 | 1.86 Comm | 0.018502 | 0.018502 | 0.018502 | 0.0 | 1.34 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00085759 | 0.00085759 | 0.00085759 | 0.0 | 0.06 Other | | 0.0544 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 366052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366052 -17.822045 -17.822045 14.158643 -2.0571263 0.95496964 43.578085 -17.822045 0 366100 -17.823244 -17.823244 3.4895602 1.8107043 6.6774451 1.9805314 -17.823244 0 366200 -17.823283 -17.823283 0.087891146 0.21245766 -0.2877654 0.33898118 -17.823283 0 366300 -17.823285 -17.823285 0.049314883 0.099456251 0.066701261 -0.018212864 -17.823285 0 366400 -17.823287 -17.823287 0.02902242 -0.00050801075 0.10667092 -0.019095648 -17.823287 0 366500 -17.823287 -17.823287 0.022193404 0.010045606 0.0070219608 0.049512647 -17.823287 0 366600 -17.823287 -17.823287 0.0057229854 0.017485865 -0.013220496 0.012903587 -17.823287 0 366700 -17.823287 -17.823287 0.003869477 0.007995239 0.0019297134 0.0016834786 -17.823287 0 366800 -17.823287 -17.823287 -0.00022093712 3.5582766e-05 -0.00022103649 -0.00047735764 -17.823287 0 366810 -17.823287 -17.823287 -0.00012209749 -0.00076472429 0.00026695841 0.0001314734 -17.823287 0 Loop time of 1.5288 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.822044644 -17.8232873024 -17.8232873024 Force two-norm initial, final = 0.188732 3.494e-06 Force max component initial, final = 0.185209 3.25203e-06 Final line search alpha, max atom move = 1 3.25203e-06 Iterations, force evaluations = 758 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4302 | 1.4302 | 1.4302 | 0.0 | 93.55 Neigh | 0.015703 | 0.015703 | 0.015703 | 0.0 | 1.03 Comm | 0.020515 | 0.020515 | 0.020515 | 0.0 | 1.34 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.07 Other | | 0.06115 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 366810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366810 -17.811448 -17.811448 13.959285 -2.3463439 1.6551988 42.568999 -17.811448 0 366900 -17.812606 -17.812606 -0.10070084 -0.19611273 -0.058367931 -0.047621855 -17.812606 0 367000 -17.812615 -17.812615 0.27343566 0.18193831 0.32229205 0.3160766 -17.812615 0 367100 -17.812616 -17.812616 0.17063987 0.10746659 0.11693591 0.28751711 -17.812616 0 367200 -17.812617 -17.812617 -0.0014021505 -0.0052785136 -0.012007999 0.013080061 -17.812617 0 367300 -17.812617 -17.812617 0.0086653914 -0.031529885 -0.0062156112 0.063741671 -17.812617 0 367400 -17.812617 -17.812617 0.0021839011 -0.0046709907 -0.00033436885 0.011557063 -17.812617 0 367500 -17.812617 -17.812617 0.00044348421 0.00019367066 -0.00032648018 0.0014632621 -17.812617 0 367600 -17.812617 -17.812617 -0.00066945443 -0.0006190251 -0.00099170432 -0.00039763387 -17.812617 0 367639 -17.812617 -17.812617 -2.5377695e-05 -1.9348069e-05 -1.0265792e-05 -4.6519224e-05 -17.812617 0 Loop time of 1.70362 on 1 procs for 829 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8114481819 -17.8126171542 -17.8126171542 Force two-norm initial, final = 0.184532 2.64622e-07 Force max component initial, final = 0.181008 1.97799e-07 Final line search alpha, max atom move = 1 1.97799e-07 Iterations, force evaluations = 829 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5981 | 1.5981 | 1.5981 | 0.0 | 93.81 Neigh | 0.016977 | 0.016977 | 0.016977 | 0.0 | 1.00 Comm | 0.021348 | 0.021348 | 0.021348 | 0.0 | 1.25 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00088072 | 0.00088072 | 0.00088072 | 0.0 | 0.05 Other | | 0.06615 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 41 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 367639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367639 -17.80205 -17.80205 11.842684 -3.7016351 0.65545017 38.574236 -17.80205 0 367700 -17.802983 -17.802983 -0.96817202 -1.4905674 -0.91315306 -0.50079565 -17.802983 0 367800 -17.80301 -17.80301 -0.00038134042 -0.0024368314 -0.0043884462 0.0056812563 -17.80301 0 367900 -17.80301 -17.80301 0.0032485422 0.0028832591 0.0048887512 0.0019736162 -17.80301 0 368000 -17.80301 -17.80301 8.0868662e-05 3.1820988e-05 0.00012132351 8.9461491e-05 -17.80301 0 368100 -17.80301 -17.80301 -4.6167243e-05 0.00068629764 -0.00011294207 -0.00071185731 -17.80301 0 368200 -17.80301 -17.80301 -1.4100013e-07 -7.5059634e-05 0.00015338294 -7.8746304e-05 -17.80301 0 368239 -17.80301 -17.80301 8.9268561e-05 2.6031047e-05 0.00020537011 3.6404525e-05 -17.80301 0 Loop time of 1.24905 on 1 procs for 600 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8020503507 -17.8030104617 -17.8030104617 Force two-norm initial, final = 0.167631 9.13542e-07 Force max component initial, final = 0.164101 8.74015e-07 Final line search alpha, max atom move = 1 8.74015e-07 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1683 | 1.1683 | 1.1683 | 0.0 | 93.54 Neigh | 0.014806 | 0.014806 | 0.014806 | 0.0 | 1.19 Comm | 0.016286 | 0.016286 | 0.016286 | 0.0 | 1.30 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00080919 | 0.00080919 | 0.00080919 | 0.0 | 0.06 Other | | 0.04869 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 368239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368239 -17.794056 -17.794056 11.185673 -2.4286925 1.2642992 34.721411 -17.794056 0 368300 -17.794792 -17.794792 0.81769325 -1.7357185 5.1384965 -0.94969825 -17.794792 0 368400 -17.794818 -17.794818 -0.21159532 0.0085107999 -0.28232747 -0.36096928 -17.794818 0 368500 -17.794819 -17.794819 0.00020464812 0.00022042849 9.7569644e-05 0.00029594623 -17.794819 0 368600 -17.794819 -17.794819 -1.28405e-05 -1.9211313e-05 -2.4993445e-05 5.6832589e-06 -17.794819 0 368700 -17.794819 -17.794819 -5.3417241e-07 -8.9095626e-07 -1.498099e-06 7.8653801e-07 -17.794819 0 368800 -17.794819 -17.794819 -1.8100125e-07 -3.0882738e-07 -4.3310129e-07 1.989249e-07 -17.794819 0 Loop time of 1.23696 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7940562531 -17.7948185962 -17.7948185962 Force two-norm initial, final = 0.150565 2.51134e-09 Force max component initial, final = 0.147775 1.84397e-09 Final line search alpha, max atom move = 1 1.84397e-09 Iterations, force evaluations = 561 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.149 | 1.149 | 1.149 | 0.0 | 92.89 Neigh | 0.021842 | 0.021842 | 0.021842 | 0.0 | 1.77 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 1.34 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.06 Other | | 0.0486 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 368800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 368800 -17.787497 -17.787497 8.5044946 -2.6923844 0.36446824 27.8414 -17.787497 0 368900 -17.788002 -17.788002 0.24378647 0.86094071 1.5216542 -1.6512355 -17.788002 0 369000 -17.788009 -17.788009 0.089286178 0.35078095 -0.038330517 -0.044591899 -17.788009 0 369100 -17.78801 -17.78801 0.019123409 0.010976069 0.070272246 -0.023878088 -17.78801 0 369200 -17.788011 -17.788011 -0.0042561287 -0.0057756987 -0.00026569382 -0.0067269935 -17.788011 0 369300 -17.788011 -17.788011 -0.00088299773 0.0035902193 -0.0064711598 0.00023194738 -17.788011 0 369400 -17.788011 -17.788011 -0.00054618088 -0.00019966357 -0.0010136992 -0.00042517987 -17.788011 0 369500 -17.788011 -17.788011 -6.6803071e-06 1.9043012e-05 -2.8017487e-05 -1.1066447e-05 -17.788011 0 369511 -17.788011 -17.788011 -7.7372038e-08 -2.0037975e-06 1.0573589e-06 7.1432245e-07 -17.788011 0 Loop time of 1.50302 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7874973185 -17.7880110095 -17.7880110095 Force two-norm initial, final = 0.121042 2.5719e-08 Force max component initial, final = 0.118543 8.53506e-09 Final line search alpha, max atom move = 0.5 4.26753e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3899 | 1.3899 | 1.3899 | 0.0 | 92.47 Neigh | 0.032826 | 0.032826 | 0.032826 | 0.0 | 2.18 Comm | 0.020674 | 0.020674 | 0.020674 | 0.0 | 1.38 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.00091815 | 0.00091815 | 0.00091815 | 0.0 | 0.06 Other | | 0.05855 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 369511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369511 -17.782275 -17.782275 5.8250317 -2.8781823 -0.46373045 20.817008 -17.782275 0 369600 -17.782588 -17.782588 -0.24293705 -0.29573092 -0.12498754 -0.30809269 -17.782588 0 369700 -17.782592 -17.782592 0.27599076 0.44903683 0.18482778 0.19410766 -17.782592 0 369800 -17.782593 -17.782593 0.048377964 0.012136557 0.13349353 -0.00049619824 -17.782593 0 369900 -17.782593 -17.782593 -0.0082983056 -0.0069722398 -0.012576318 -0.0053463593 -17.782593 0 370000 -17.782593 -17.782593 -0.0031141803 -0.003115034 -0.0024500613 -0.0037774456 -17.782593 0 370100 -17.782593 -17.782593 -0.0020707257 -0.00027037987 -0.006824791 0.00088299384 -17.782593 0 370200 -17.782593 -17.782593 -0.0012009227 -0.0015505875 -0.0010112372 -0.0010409435 -17.782593 0 370205 -17.782593 -17.782593 5.9353526e-05 -0.00015114618 0.0001183229 0.00021088386 -17.782593 0 Loop time of 1.44285 on 1 procs for 694 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.782275184 -17.7825931202 -17.7825931202 Force two-norm initial, final = 0.0910847 2.32763e-06 Force max component initial, final = 0.0886651 8.98206e-07 Final line search alpha, max atom move = 1 8.98206e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.352 | 1.352 | 1.352 | 0.0 | 93.71 Neigh | 0.015243 | 0.015243 | 0.015243 | 0.0 | 1.06 Comm | 0.018358 | 0.018358 | 0.018358 | 0.0 | 1.27 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00086117 | 0.00086117 | 0.00086117 | 0.0 | 0.06 Other | | 0.05621 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 370205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370205 -17.778427 -17.778427 3.9048372 -2.3600481 -0.78361814 14.858178 -17.778427 0 370300 -17.77859 -17.77859 -0.10386905 0.071176828 -0.16286961 -0.21991438 -17.77859 0 370400 -17.77859 -17.77859 -0.0090528473 -0.015590426 -0.0035020696 -0.0080660462 -17.77859 0 370500 -17.77859 -17.77859 -0.0010636077 -0.00074498563 -0.00084348056 -0.0016023568 -17.77859 0 370560 -17.77859 -17.77859 -5.4445819e-07 1.3205449e-07 -1.1699346e-06 -5.9549443e-07 -17.77859 0 Loop time of 0.750938 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7784269372 -17.7785902105 -17.7785902105 Force two-norm initial, final = 0.0653432 1.63042e-07 Force max component initial, final = 0.0633024 3.14454e-08 Final line search alpha, max atom move = 0.5 1.57227e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70414 | 0.70414 | 0.70414 | 0.0 | 93.77 Neigh | 0.0086927 | 0.0086927 | 0.0086927 | 0.0 | 1.16 Comm | 0.0092347 | 0.0092347 | 0.0092347 | 0.0 | 1.23 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.05 Other | | 0.02839 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 370560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370560 -17.775855 -17.775855 3.5812232 -1.158422 0.52018059 11.381911 -17.775855 0 370600 -17.775935 -17.775935 0.1867669 0.15391954 0.2080044 0.19837675 -17.775935 0 370700 -17.77594 -17.77594 0.02373141 0.027477758 0.033560136 0.010156335 -17.77594 0 370800 -17.77594 -17.77594 0.0020879463 -7.8530448e-05 0.0014834624 0.0048589068 -17.77594 0 370900 -17.77594 -17.77594 0.0046460558 0.0091041353 0.0023495412 0.0024844909 -17.77594 0 371000 -17.77594 -17.77594 -0.00066603531 0.00044817673 -0.0011428712 -0.0013034115 -17.77594 0 371100 -17.77594 -17.77594 0.00056079616 0.00079867766 7.0412302e-05 0.00081329852 -17.77594 0 371200 -17.77594 -17.77594 -0.00030507877 -0.0012355212 0.00054966374 -0.00022937881 -17.77594 0 371293 -17.77594 -17.77594 5.8065972e-06 6.146611e-05 -0.00018277537 0.00013872905 -17.77594 0 Loop time of 1.57765 on 1 procs for 733 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7758553315 -17.7759398469 -17.7759398469 Force two-norm initial, final = 0.0495211 1.02765e-06 Force max component initial, final = 0.0484999 7.78933e-07 Final line search alpha, max atom move = 1 7.78933e-07 Iterations, force evaluations = 733 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4886 | 1.4886 | 1.4886 | 0.0 | 94.36 Neigh | 0.0058846 | 0.0058846 | 0.0058846 | 0.0 | 0.37 Comm | 0.019418 | 0.019418 | 0.019418 | 0.0 | 1.23 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00099635 | 0.00099635 | 0.00099635 | 0.0 | 0.06 Other | | 0.06256 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 371293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371293 -17.774577 -17.774577 1.7976681 -0.57454266 0.2450815 5.7224653 -17.774577 0 371300 -17.774591 -17.774591 0.30276412 0.40683366 0.5067491 -0.0052904066 -17.774591 0 371400 -17.774598 -17.774598 0.0028133445 0.0018431013 0.0037490118 0.0028479204 -17.774598 0 371500 -17.774598 -17.774598 -0.00011730611 2.7588113e-05 0.0002358833 -0.00061538974 -17.774598 0 371600 -17.774598 -17.774598 0.00079783131 0.00045167729 0.0013427427 0.00059907397 -17.774598 0 371627 -17.774598 -17.774598 0.0003826934 0.00057257078 7.9169232e-05 0.00049634017 -17.774598 0 Loop time of 0.70444 on 1 procs for 334 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 = -17.7745765848 -17.7745983198 -17.7745983198 Force two-norm initial, final = 0.0248928 3.25335e-06 Force max component initial, final = 0.0243877 2.44034e-06 Final line search alpha, max atom move = 1 2.44034e-06 Iterations, force evaluations = 334 667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66407 | 0.66407 | 0.66407 | 0.0 | 94.27 Neigh | 0.0023901 | 0.0023901 | 0.0023901 | 0.0 | 0.34 Comm | 0.0090165 | 0.0090165 | 0.0090165 | 0.0 | 1.28 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.07 Other | | 0.0284 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371627 -17.774549 -17.774549 0.070370145 0.010243931 -0.019524296 0.2203908 -17.774549 0 371700 -17.774549 -17.774549 0.00058652624 0.00064629641 -0.00035024532 0.0014635276 -17.774549 0 371800 -17.774549 -17.774549 1.2230937e-05 -3.7772629e-05 0.00023733142 -0.00016286598 -17.774549 0 371807 -17.774549 -17.774549 -3.9203944e-05 0.00012986698 -7.7175066e-05 -0.00017030375 -17.774549 0 Loop time of 0.368862 on 1 procs for 180 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7745489854 -17.7745490196 -17.7745490196 Force two-norm initial, final = 0.000958744 1.08022e-06 Force max component initial, final = 0.000939318 7.25844e-07 Final line search alpha, max atom move = 1 7.25844e-07 Iterations, force evaluations = 180 358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3497 | 0.3497 | 0.3497 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.004353 | 0.004353 | 0.004353 | 0.0 | 1.18 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.01 Modify | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.07 Other | | 0.01452 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371807 -17.775773 -17.775773 -1.6119578 0.57483892 -0.27639489 -5.1343174 -17.775773 0 371900 -17.77579 -17.77579 0.071926194 0.090983697 0.12139273 0.0034021539 -17.77579 0 372000 -17.775791 -17.775791 0.073985065 0.093795767 0.042815508 0.085343921 -17.775791 0 372100 -17.775791 -17.775791 0.0039837745 0.032824249 0.00010650321 -0.020979428 -17.775791 0 372200 -17.775791 -17.775791 0.010720741 0.0054391714 0.012555231 0.01416782 -17.775791 0 372300 -17.775791 -17.775791 -0.0068059585 -0.011656641 -0.0010883097 -0.0076729246 -17.775791 0 372400 -17.775791 -17.775791 0.0029338286 0.0024887663 0.0023557862 0.0039569333 -17.775791 0 372500 -17.775791 -17.775791 -0.0019418607 -0.0001913343 -0.0038807573 -0.0017534903 -17.775791 0 372600 -17.775791 -17.775791 -4.3194398e-05 -6.9104398e-05 -2.8575454e-05 -3.1903341e-05 -17.775791 0 372630 -17.775791 -17.775791 0.00011381743 0.00012484263 0.00019591997 2.0689677e-05 -17.775791 0 Loop time of 1.72386 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 = -17.7757729451 -17.7757910179 -17.7757910179 Force two-norm initial, final = 0.0223708 9.99013e-07 Force max component initial, final = 0.0218828 8.34974e-07 Final line search alpha, max atom move = 1 8.34974e-07 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6294 | 1.6294 | 1.6294 | 0.0 | 94.52 Neigh | 0.002795 | 0.002795 | 0.002795 | 0.0 | 0.16 Comm | 0.022462 | 0.022462 | 0.022462 | 0.0 | 1.30 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.0010655 | 0.0010655 | 0.0010655 | 0.0 | 0.06 Other | | 0.06796 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372630 -17.778264 -17.778264 -3.2579891 1.1028872 -0.52659739 -10.350257 -17.778264 0 372700 -17.778338 -17.778338 0.099397382 0.59274525 -1.0157454 0.7211923 -17.778338 0 372800 -17.778339 -17.778339 -0.040414745 -0.092167481 -0.044220062 0.015143306 -17.778339 0 372900 -17.778339 -17.778339 0.0032323377 0.0084083128 0.0052630761 -0.0039743756 -17.778339 0 373000 -17.778339 -17.778339 -0.00033384496 0.0033858654 -0.0048864128 0.00049901255 -17.778339 0 373100 -17.778339 -17.778339 -5.2592746e-05 -0.00013275438 6.0236709e-05 -8.5260562e-05 -17.778339 0 373134 -17.778339 -17.778339 -1.4266871e-05 -1.6034167e-05 -1.2022136e-06 -2.5564233e-05 -17.778339 0 Loop time of 1.05295 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 = -17.7782642232 -17.7783391774 -17.7783391774 Force two-norm initial, final = 0.0450653 1.75051e-07 Force max component initial, final = 0.0441105 1.08949e-07 Final line search alpha, max atom move = 1 1.08949e-07 Iterations, force evaluations = 504 1005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99398 | 0.99398 | 0.99398 | 0.0 | 94.40 Neigh | 0.0029962 | 0.0029962 | 0.0029962 | 0.0 | 0.28 Comm | 0.013707 | 0.013707 | 0.013707 | 0.0 | 1.30 Output | 0.00010347 | 0.00010347 | 0.00010347 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.06 Other | | 0.0415 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 373134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373134 -17.782051 -17.782051 -4.8750683 1.5759691 -0.77196653 -15.429207 -17.782051 0 373200 -17.782218 -17.782218 -0.018259986 -0.0083702472 0.037047451 -0.083457162 -17.782218 0 373300 -17.782221 -17.782221 -0.019187632 0.014443919 0.01774629 -0.089753105 -17.782221 0 373400 -17.782221 -17.782221 -0.002364606 -0.0029572201 0.0061368934 -0.010273491 -17.782221 0 373500 -17.782221 -17.782221 -0.0096660602 -0.0067696466 -0.0077214871 -0.014507047 -17.782221 0 373600 -17.782221 -17.782221 0.00088813359 -0.0010421343 -0.00084143391 0.004547969 -17.782221 0 373700 -17.782221 -17.782221 0.0002802337 0.00061687047 0.00063077931 -0.00040694867 -17.782221 0 373800 -17.782221 -17.782221 -0.00020759626 -0.00023742604 -0.00025154119 -0.00013382154 -17.782221 0 373900 -17.782221 -17.782221 -4.5652454e-06 -6.4561561e-06 -3.6678525e-05 2.9438945e-05 -17.782221 0 373921 -17.782221 -17.782221 -1.1026222e-06 -4.4815983e-06 -1.7823228e-06 2.9560544e-06 -17.782221 0 Loop time of 1.67397 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7820512329 -17.7822212374 -17.7822212374 Force two-norm initial, final = 0.0671448 3.34844e-08 Force max component initial, final = 0.065747 1.90927e-08 Final line search alpha, max atom move = 1 1.90927e-08 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5729 | 1.5729 | 1.5729 | 0.0 | 93.96 Neigh | 0.011973 | 0.011973 | 0.011973 | 0.0 | 0.72 Comm | 0.022043 | 0.022043 | 0.022043 | 0.0 | 1.32 Output | 0.00021052 | 0.00021052 | 0.00021052 | 0.0 | 0.01 Modify | 0.0010142 | 0.0010142 | 0.0010142 | 0.0 | 0.06 Other | | 0.06587 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 373921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373921 -17.787169 -17.787169 -6.4615548 1.9744626 -1.0105874 -20.34854 -17.787169 0 374000 -17.787467 -17.787467 0.22937473 0.34495099 0.18288476 0.16028844 -17.787467 0 374100 -17.78747 -17.78747 -0.13236389 -0.16462958 -0.14101017 -0.091451924 -17.78747 0 374200 -17.78747 -17.78747 -0.030173272 -0.0065464844 -0.05690344 -0.027069892 -17.78747 0 374300 -17.787471 -17.787471 0.0086453044 0.0098260118 0.0096432031 0.0064666981 -17.787471 0 374400 -17.787471 -17.787471 0.0086924246 0.011834554 0.010775657 0.0034670629 -17.787471 0 374483 -17.787471 -17.787471 0.00018352397 0.00032610005 0.00031347281 -8.9000961e-05 -17.787471 0 Loop time of 1.16695 on 1 procs for 562 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7871686962 -17.7874706971 -17.7874706971 Force two-norm initial, final = 0.0885035 3.19864e-06 Force max component initial, final = 0.0866915 1.38888e-06 Final line search alpha, max atom move = 1 1.38888e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0905 | 1.0905 | 1.0905 | 0.0 | 93.45 Neigh | 0.014441 | 0.014441 | 0.014441 | 0.0 | 1.24 Comm | 0.015982 | 0.015982 | 0.015982 | 0.0 | 1.37 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.06 Other | | 0.04526 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 31 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374483 -17.793705 -17.793705 -7.2813925 3.2054561 -1.0647424 -23.984891 -17.793705 0 374500 -17.794073 -17.794073 -0.30018885 -0.71603776 0.8914869 -1.0760157 -17.794073 0 374600 -17.794151 -17.794151 -0.69467214 -1.1269011 -0.4355007 -0.5216146 -17.794151 0 374700 -17.794152 -17.794152 0.0053386527 -0.031951876 -0.097725381 0.14569321 -17.794152 0 374800 -17.794152 -17.794152 0.03459524 0.034448465 0.015485723 0.053851531 -17.794152 0 374900 -17.794152 -17.794152 0.009774545 0.010633054 0.0076678766 0.011022704 -17.794152 0 375000 -17.794152 -17.794152 -0.00049238616 0.0020477653 -0.00025942854 -0.0032654952 -17.794152 0 375100 -17.794152 -17.794152 -0.00061250624 -0.0013377144 -0.0010364845 0.00053668024 -17.794152 0 375200 -17.794152 -17.794152 -0.00022285083 -2.5602802e-05 -1.4693048e-05 -0.00062825663 -17.794152 0 375263 -17.794152 -17.794152 5.2572837e-05 6.3868198e-05 3.2526923e-05 6.132339e-05 -17.794152 0 Loop time of 1.57067 on 1 procs for 780 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7937051478 -17.7941523192 -17.7941523192 Force two-norm initial, final = 0.104811 5.39779e-07 Force max component initial, final = 0.102156 2.71926e-07 Final line search alpha, max atom move = 1 2.71926e-07 Iterations, force evaluations = 780 1557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4742 | 1.4742 | 1.4742 | 0.0 | 93.86 Neigh | 0.014195 | 0.014195 | 0.014195 | 0.0 | 0.90 Comm | 0.020794 | 0.020794 | 0.020794 | 0.0 | 1.32 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.06 Other | | 0.06049 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 375263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375263 -17.801582 -17.801582 -9.472534 2.4073894 -1.4483961 -29.376595 -17.801582 0 375300 -17.802184 -17.802184 0.18109535 1.1048206 0.1034522 -0.6649868 -17.802184 0 375400 -17.802239 -17.802239 0.021909711 0.016650178 0.014314245 0.034764711 -17.802239 0 375500 -17.802239 -17.802239 -0.00091634341 0.022334187 0.0026830969 -0.027766314 -17.802239 0 375600 -17.802239 -17.802239 0.00093056099 -0.00075110575 0.0018382293 0.0017045594 -17.802239 0 375700 -17.802239 -17.802239 -0.003519846 -0.0058522688 -0.0022212273 -0.0024860419 -17.802239 0 375800 -17.802239 -17.802239 -0.00028481941 0.0002802735 -0.00045774624 -0.00067698548 -17.802239 0 375900 -17.802239 -17.802239 0.00010341677 0.00020007095 0.00014078652 -3.0607154e-05 -17.802239 0 375969 -17.802239 -17.802239 5.5428047e-09 -1.6446464e-08 1.3055465e-08 2.0019413e-08 -17.802239 0 Loop time of 1.48662 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8015815474 -17.8022394799 -17.8022394799 Force two-norm initial, final = 0.12758 2.82098e-08 Force max component initial, final = 0.125081 6.27869e-09 Final line search alpha, max atom move = 0.5 3.13935e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3887 | 1.3887 | 1.3887 | 0.0 | 93.41 Neigh | 0.019215 | 0.019215 | 0.019215 | 0.0 | 1.29 Comm | 0.020207 | 0.020207 | 0.020207 | 0.0 | 1.36 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00083089 | 0.00083089 | 0.00083089 | 0.0 | 0.06 Other | | 0.05752 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 375969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375969 -17.810806 -17.810806 -10.408767 3.0876861 -1.3572119 -32.956776 -17.810806 0 376000 -17.811573 -17.811573 -1.7547617 -7.6351719 2.187351 0.18353591 -17.811573 0 376100 -17.811666 -17.811666 -0.12343208 -0.48533071 0.92001439 -0.80497993 -17.811666 0 376200 -17.811666 -17.811666 0.10634401 0.19919135 0.056954853 0.06288584 -17.811666 0 376300 -17.811667 -17.811667 0.024593405 0.030277616 0.010851692 0.032650907 -17.811667 0 376400 -17.811667 -17.811667 0.0084211579 0.012996027 0.0019608167 0.01030663 -17.811667 0 376500 -17.811667 -17.811667 2.731045e-05 -6.8308647e-05 0.00017684301 -2.6603008e-05 -17.811667 0 376600 -17.811667 -17.811667 4.0261883e-07 5.145107e-06 -2.092243e-06 -1.8450075e-06 -17.811667 0 376674 -17.811667 -17.811667 -5.1216355e-09 1.5621912e-07 -1.3156061e-08 -1.5842796e-07 -17.811667 0 Loop time of 1.50763 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8108061804 -17.811666586 -17.811666586 Force two-norm initial, final = 0.14321 1.20011e-09 Force max component initial, final = 0.14027 6.74315e-10 Final line search alpha, max atom move = 0.5 3.37157e-10 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4076 | 1.4076 | 1.4076 | 0.0 | 93.37 Neigh | 0.019647 | 0.019647 | 0.019647 | 0.0 | 1.30 Comm | 0.019686 | 0.019686 | 0.019686 | 0.0 | 1.31 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.06 Other | | 0.05964 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 376674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376674 -17.821261 -17.821261 -12.226607 1.7395517 -2.3083143 -36.111059 -17.821261 0 376700 -17.822168 -17.822168 -2.4690904 -2.4180142 -3.7792887 -1.2099684 -17.822168 0 376800 -17.822293 -17.822293 0.096591872 0.18005908 0.15620277 -0.046486242 -17.822293 0 376900 -17.822295 -17.822295 -0.060418416 -0.10272787 0.036223632 -0.11475101 -17.822295 0 377000 -17.822295 -17.822295 -0.047678984 0.020977218 -0.084527088 -0.079487083 -17.822295 0 377100 -17.822296 -17.822296 0.0023331561 -0.00014207715 -0.00059977774 0.0077413231 -17.822296 0 377200 -17.822296 -17.822296 0.0018868188 0.001686392 0.0022154431 0.0017586212 -17.822296 0 377271 -17.822296 -17.822296 -7.2020679e-05 -6.6655545e-05 1.5827988e-06 -0.00015098929 -17.822296 0 Loop time of 1.28747 on 1 procs for 597 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8212606283 -17.8222955862 -17.8222955862 Force two-norm initial, final = 0.156591 7.44873e-07 Force max component initial, final = 0.153625 6.42364e-07 Final line search alpha, max atom move = 1 6.42364e-07 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1967 | 1.1967 | 1.1967 | 0.0 | 92.95 Neigh | 0.021835 | 0.021835 | 0.021835 | 0.0 | 1.70 Comm | 0.017279 | 0.017279 | 0.017279 | 0.0 | 1.34 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.06 Other | | 0.05073 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 56 Dangerous builds = 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 : 377271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377271 -17.83245 -17.83245 -11.972847 1.778844 -1.6304406 -36.066946 -17.83245 0 377300 -17.83344 -17.83344 3.325884 -0.90041178 0.19766644 10.680397 -17.83344 0 377400 -17.833543 -17.833543 1.0467161 2.5073254 0.37291873 0.2599042 -17.833543 0 377500 -17.833549 -17.833549 -0.049307581 0.060778826 0.087658386 -0.29635995 -17.833549 0 377600 -17.83355 -17.83355 0.0021936547 0.090575961 0.03676535 -0.12076035 -17.83355 0 377700 -17.83355 -17.83355 0.051592342 0.080658423 0.053608783 0.02050982 -17.83355 0 377800 -17.83355 -17.83355 0.00053159674 0.0031843496 -0.0067854716 0.0051959122 -17.83355 0 377900 -17.83355 -17.83355 -0.00039104523 -0.00045507776 -0.00015594208 -0.00056211583 -17.83355 0 377989 -17.83355 -17.83355 0.00020345614 0.00017873331 0.00025693302 0.00017470209 -17.83355 0 Loop time of 1.46159 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8324496474 -17.8335501062 -17.8335501062 Force two-norm initial, final = 0.156356 1.69418e-06 Force max component initial, final = 0.153363 1.09206e-06 Final line search alpha, max atom move = 1 1.09206e-06 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3559 | 1.3559 | 1.3559 | 0.0 | 92.77 Neigh | 0.027299 | 0.027299 | 0.027299 | 0.0 | 1.87 Comm | 0.02018 | 0.02018 | 0.02018 | 0.0 | 1.38 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.06 Other | | 0.05709 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 377989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377989 -17.843541 -17.843541 -11.949442 0.92930715 -1.4499449 -35.327689 -17.843541 0 378000 -17.844352 -17.844352 12.127731 13.952326 14.015465 8.4154001 -17.844352 0 378100 -17.844558 -17.844558 -0.13180211 -0.22678147 -0.34629888 0.17767401 -17.844558 0 378200 -17.844559 -17.844559 0.1418964 0.21273711 -0.050997485 0.26394957 -17.844559 0 378300 -17.844559 -17.844559 0.063060942 0.051219246 -0.0022103734 0.14017395 -17.844559 0 378400 -17.84456 -17.84456 0.0085867242 -0.021564302 0.02470708 0.022617394 -17.84456 0 378500 -17.84456 -17.84456 -6.6583502e-05 0.001115673 -0.0021118661 0.00079644259 -17.84456 0 378597 -17.84456 -17.84456 -0.00010046134 -6.3752877e-07 -0.00015576804 -0.00014497845 -17.84456 0 Loop time of 1.30402 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 = -17.843541353 -17.8445595131 -17.8445595131 Force two-norm initial, final = 0.152875 1.09045e-06 Force max component initial, final = 0.150147 6.61776e-07 Final line search alpha, max atom move = 1 6.61776e-07 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.212 | 1.212 | 1.212 | 0.0 | 92.94 Neigh | 0.022895 | 0.022895 | 0.022895 | 0.0 | 1.76 Comm | 0.017499 | 0.017499 | 0.017499 | 0.0 | 1.34 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.06 Other | | 0.05067 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 52 Dangerous builds = 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 : 378597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378597 -17.853204 -17.853204 -10.56047 -1.2113169 -0.66629562 -29.803799 -17.853204 0 378600 -17.853245 -17.853245 3.1256347 -3.2704412 -3.3528894 16.000235 -17.853245 0 378700 -17.853915 -17.853915 0.14438021 0.036859729 0.26051866 0.13576225 -17.853915 0 378800 -17.853926 -17.853926 -0.060265943 -0.079673419 -0.032805981 -0.068318428 -17.853926 0 378900 -17.853926 -17.853926 -0.0042919326 -0.066090812 0.0046640484 0.048550966 -17.853926 0 379000 -17.853926 -17.853926 -9.1338794e-05 -0.0031203047 -0.0017187628 0.0045650512 -17.853926 0 379100 -17.853926 -17.853926 -9.3534852e-06 2.3779382e-05 0.00061050784 -0.00066234768 -17.853926 0 379200 -17.853926 -17.853926 0.00021022339 0.00014683343 5.7752937e-05 0.0004260838 -17.853926 0 379300 -17.853926 -17.853926 1.6397066e-06 -1.8542894e-06 4.881605e-06 1.8918041e-06 -17.853926 0 379350 -17.853926 -17.853926 -3.2837795e-06 5.8359634e-07 -4.3125546e-06 -6.1223803e-06 -17.853926 0 Loop time of 1.61377 on 1 procs for 753 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8532040881 -17.8539263781 -17.8539263781 Force two-norm initial, final = 0.128952 3.23152e-08 Force max component initial, final = 0.126613 2.60109e-08 Final line search alpha, max atom move = 1 2.60109e-08 Iterations, force evaluations = 753 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5004 | 1.5004 | 1.5004 | 0.0 | 92.97 Neigh | 0.028138 | 0.028138 | 0.028138 | 0.0 | 1.74 Comm | 0.02155 | 0.02155 | 0.02155 | 0.0 | 1.34 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.06 Other | | 0.06259 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 66 Dangerous builds = 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 : 379350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379350 -17.859653 -17.859653 -6.6975928 -1.5434644 0.6172065 -19.16652 -17.859653 0 379400 -17.859931 -17.859931 0.073094022 -0.0027266866 0.89775762 -0.67574886 -17.859931 0 379500 -17.859938 -17.859938 -0.34510421 -0.48913706 -0.1451515 -0.40102406 -17.859938 0 379600 -17.859939 -17.859939 -0.12115065 -0.066607536 -0.15007669 -0.14676772 -17.859939 0 379700 -17.859941 -17.859941 -0.18365426 -0.12428828 -0.28305624 -0.14361825 -17.859941 0 379800 -17.859946 -17.859946 0.0041781876 -0.00012616365 0.00020401264 0.012456714 -17.859946 0 379900 -17.859946 -17.859946 0.00082593813 -0.00064611698 -0.00031652114 0.0034404525 -17.859946 0 379939 -17.859946 -17.859946 -0.0002768595 -0.0003520518 -0.00046393144 -1.459526e-05 -17.859946 0 Loop time of 1.21649 on 1 procs for 589 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8596532565 -17.859946068 -17.859946068 Force two-norm initial, final = 0.0831418 2.48444e-06 Force max component initial, final = 0.0813936 1.96971e-06 Final line search alpha, max atom move = 1 1.96971e-06 Iterations, force evaluations = 589 1177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1404 | 1.1404 | 1.1404 | 0.0 | 93.75 Neigh | 0.011778 | 0.011778 | 0.011778 | 0.0 | 0.97 Comm | 0.01566 | 0.01566 | 0.01566 | 0.0 | 1.29 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.06 Other | | 0.0478 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 379939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379939 -17.861407 -17.861407 -1.7128946 -1.9157195 1.306877 -4.5298414 -17.861407 0 380000 -17.861422 -17.861422 0.014058356 0.065978348 -0.014878587 -0.0089246924 -17.861422 0 380100 -17.861423 -17.861423 0.0008032007 0.0085097553 0.010203878 -0.016304031 -17.861423 0 380200 -17.861423 -17.861423 -0.0035982282 0.0045428885 0.0017148008 -0.017052374 -17.861423 0 380300 -17.861423 -17.861423 0.0021386762 0.0035120855 0.00062012793 0.0022838152 -17.861423 0 380400 -17.861423 -17.861423 0.0053301554 0.0060051685 0.002561067 0.0074242306 -17.861423 0 380500 -17.861423 -17.861423 -0.0013927806 -0.0012690135 -0.0032503012 0.00034097302 -17.861423 0 380600 -17.861423 -17.861423 -0.0001518451 0.0005991972 -0.00011293051 -0.00094180199 -17.861423 0 380656 -17.861423 -17.861423 -3.2577451e-08 -4.0640156e-07 1.3554135e-06 -1.0467443e-06 -17.861423 0 Loop time of 1.54503 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.8614069277 -17.8614226859 -17.8614226859 Force two-norm initial, final = 0.0219125 2.55236e-07 Force max component initial, final = 0.0192324 5.78318e-08 Final line search alpha, max atom move = 0.5 2.89159e-08 Iterations, force evaluations = 717 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 94.43 Neigh | 0.0038781 | 0.0038781 | 0.0038781 | 0.0 | 0.25 Comm | 0.01937 | 0.01937 | 0.01937 | 0.0 | 1.25 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.07 Other | | 0.06169 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 380656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380656 -17.858185 -17.858185 3.7365478 -3.7605074 3.679093 11.291058 -17.858185 0 380700 -17.85827 -17.85827 0.14119697 0.79793317 0.055891395 -0.43023367 -17.85827 0 380800 -17.85828 -17.85828 -0.13527951 -0.18717656 -0.20201081 -0.016651147 -17.85828 0 380900 -17.85828 -17.85828 0.019200508 0.03290204 0.051947357 -0.027247874 -17.85828 0 381000 -17.85828 -17.85828 -0.010854171 -0.029773398 -0.018507313 0.015718197 -17.85828 0 381100 -17.85828 -17.85828 0.0056539586 0.00062678105 0.004211536 0.012123559 -17.85828 0 381200 -17.85828 -17.85828 -7.6451092e-06 -8.9001937e-07 -9.655152e-06 -1.2390156e-05 -17.85828 0 381285 -17.85828 -17.85828 2.9361796e-07 3.7253114e-07 8.711078e-07 -3.6278505e-07 -17.85828 0 Loop time of 1.31907 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 = -17.8581848429 -17.8582803789 -17.8582803789 Force two-norm initial, final = 0.0536786 6.50494e-09 Force max component initial, final = 0.0479359 3.69839e-09 Final line search alpha, max atom move = 1 3.69839e-09 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2433 | 1.2433 | 1.2433 | 0.0 | 94.26 Neigh | 0.0061498 | 0.0061498 | 0.0061498 | 0.0 | 0.47 Comm | 0.016583 | 0.016583 | 0.016583 | 0.0 | 1.26 Output | 0.00012946 | 0.00012946 | 0.00012946 | 0.0 | 0.01 Modify | 0.00081253 | 0.00081253 | 0.00081253 | 0.0 | 0.06 Other | | 0.05206 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 381285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381285 -17.851161 -17.851161 8.2488248 -4.4041735 4.7796813 24.370967 -17.851161 0 381300 -17.851497 -17.851497 0.35426031 1.3894895 -0.62043594 0.29372731 -17.851497 0 381400 -17.851577 -17.851577 -0.0065176512 -0.014906238 -0.018959028 0.014312312 -17.851577 0 381500 -17.851578 -17.851578 -0.025983533 0.066171377 -0.023899032 -0.12022294 -17.851578 0 381600 -17.851578 -17.851578 -0.006433279 -0.071914309 0.021529567 0.031084905 -17.851578 0 381700 -17.851578 -17.851578 -0.0026621596 -0.011781059 0.00010889065 0.0036856896 -17.851578 0 381800 -17.851578 -17.851578 -0.0002190616 -0.00048446149 -0.0022312312 0.0020585079 -17.851578 0 381812 -17.851578 -17.851578 -9.8072839e-06 -1.9710404e-05 3.2334271e-06 -1.2944875e-05 -17.851578 0 Loop time of 1.06955 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.8511609205 -17.8515779983 -17.8515779983 Force two-norm initial, final = 0.108902 2.82887e-07 Force max component initial, final = 0.103478 8.3724e-08 Final line search alpha, max atom move = 0.5 4.1862e-08 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0001 | 1.0001 | 1.0001 | 0.0 | 93.51 Neigh | 0.011892 | 0.011892 | 0.011892 | 0.0 | 1.11 Comm | 0.014108 | 0.014108 | 0.014108 | 0.0 | 1.32 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.06 Other | | 0.04268 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 381812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381812 -17.842195 -17.842195 10.949975 -4.6912638 5.2330678 32.308122 -17.842195 0 381900 -17.842881 -17.842881 0.38243232 0.4976155 0.42000981 0.22967166 -17.842881 0 382000 -17.842892 -17.842892 -0.11062931 -0.14254628 -0.084597109 -0.10474452 -17.842892 0 382100 -17.842894 -17.842894 -0.18555486 -0.051509602 -0.33562736 -0.16952761 -17.842894 0 382200 -17.842898 -17.842898 0.037281254 -0.18895903 -0.093642449 0.39444524 -17.842898 0 382300 -17.842899 -17.842899 0.061290696 0.15205491 0.091575514 -0.059758334 -17.842899 0 382400 -17.842899 -17.842899 -0.016926868 -0.022246103 -0.0022721662 -0.026262334 -17.842899 0 382500 -17.842899 -17.842899 -0.001699925 -0.00079414419 -0.015959205 0.011653575 -17.842899 0 382600 -17.842899 -17.842899 -0.00077665542 -0.0035086477 0.0019983169 -0.00081963541 -17.842899 0 382700 -17.842899 -17.842899 -1.7826391e-05 1.9849305e-05 -3.1872976e-05 -4.1455503e-05 -17.842899 0 382800 -17.842899 -17.842899 -8.069163e-07 -8.3961503e-07 -7.9113445e-07 -7.8999943e-07 -17.842899 0 382900 -17.842899 -17.842899 1.399935e-08 1.3778902e-09 9.888137e-09 3.0732023e-08 -17.842899 0 383000 -17.842899 -17.842899 -7.0740481e-09 -9.1426318e-09 -8.3709472e-09 -3.7085653e-09 -17.842899 0 383056 -17.842899 -17.842899 -1.4739267e-10 -1.601412e-10 -1.7196851e-10 -1.1006831e-10 -17.842899 0 Loop time of 2.54131 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.842194733 -17.8428990845 -17.8428990845 Force two-norm initial, final = 0.142805 1.47258e-12 Force max component initial, final = 0.137214 7.30551e-13 Final line search alpha, max atom move = 1 7.30551e-13 Iterations, force evaluations = 1244 2485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3929 | 2.3929 | 2.3929 | 0.0 | 94.16 Neigh | 0.014654 | 0.014654 | 0.014654 | 0.0 | 0.58 Comm | 0.031698 | 0.031698 | 0.031698 | 0.0 | 1.25 Output | 0.00027275 | 0.00027275 | 0.00027275 | 0.0 | 0.01 Modify | 0.00142 | 0.00142 | 0.00142 | 0.0 | 0.06 Other | | 0.1004 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 383056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383056 -17.836295 -17.836295 7.849423 1.7502758 -0.92565813 22.723651 -17.836295 0 383100 -17.836623 -17.836623 0.49092305 -0.66125542 0.58282125 1.5512033 -17.836623 0 383200 -17.836642 -17.836642 -0.030098364 0.10537819 0.088890782 -0.28456406 -17.836642 0 383300 -17.836645 -17.836645 -0.0080774533 -0.026000817 0.013409304 -0.011640848 -17.836645 0 383400 -17.836645 -17.836645 -0.0072461809 0.00276548 -0.016114107 -0.008389916 -17.836645 0 383500 -17.836645 -17.836645 0.0051481967 0.0029298056 0.012405782 0.00010900279 -17.836645 0 383600 -17.836645 -17.836645 0.00019793186 -0.00054299472 0.0012910432 -0.00015425289 -17.836645 0 383700 -17.836645 -17.836645 0.00058376607 0.00054624044 0.00047437469 0.00073068307 -17.836645 0 383704 -17.836645 -17.836645 0.00035472447 0.0022372807 0.00059278685 -0.0017658941 -17.836645 0 Loop time of 1.39959 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8362950288 -17.8366450547 -17.8366450547 Force two-norm initial, final = 0.0985752 1.29874e-05 Force max component initial, final = 0.0965418 9.50751e-06 Final line search alpha, max atom move = 1 9.50751e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3145 | 1.3145 | 1.3145 | 0.0 | 93.92 Neigh | 0.011034 | 0.011034 | 0.011034 | 0.0 | 0.79 Comm | 0.0177 | 0.0177 | 0.0177 | 0.0 | 1.26 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00082421 | 0.00082421 | 0.00082421 | 0.0 | 0.06 Other | | 0.0553 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 383704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383704 -17.826184 -17.826184 12.438957 -4.1650287 4.3256741 37.156226 -17.826184 0 383800 -17.82707 -17.82707 -0.071380551 -1.4283665 1.2892666 -0.075041714 -17.82707 0 383900 -17.827074 -17.827074 -0.0099067827 -0.020288853 0.0027892631 -0.012220758 -17.827074 0 384000 -17.827074 -17.827074 -0.0070309052 0.0013421558 -0.011998115 -0.010436756 -17.827074 0 384043 -17.827074 -17.827074 -2.3543229e-05 1.7958841e-05 -4.7159919e-05 -4.1428609e-05 -17.827074 0 Loop time of 0.704582 on 1 procs for 339 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8261835386 -17.8270739598 -17.8270739598 Force two-norm initial, final = 0.162619 9.53754e-07 Force max component initial, final = 0.157899 2.00477e-07 Final line search alpha, max atom move = 1 2.00477e-07 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65712 | 0.65712 | 0.65712 | 0.0 | 93.26 Neigh | 0.0099783 | 0.0099783 | 0.0099783 | 0.0 | 1.42 Comm | 0.0093498 | 0.0093498 | 0.0093498 | 0.0 | 1.33 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.06 Other | | 0.02766 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 384043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384043 -17.817342 -17.817342 12.060732 -3.8985504 4.8107163 35.270029 -17.817342 0 384100 -17.818103 -17.818103 0.19303826 -0.030012461 0.36240348 0.24672376 -17.818103 0 384200 -17.818136 -17.818136 0.0053536213 -0.0042353594 0.020287255 8.9680088e-06 -17.818136 0 384300 -17.818136 -17.818136 0.0032825397 0.0012504724 0.0026375081 0.0059596387 -17.818136 0 384400 -17.818136 -17.818136 1.7669723e-06 -0.00012832697 -0.00018264981 0.00031627769 -17.818136 0 384500 -17.818136 -17.818136 5.9520825e-06 2.8774048e-07 5.9551137e-06 1.1613393e-05 -17.818136 0 384600 -17.818136 -17.818136 4.0627801e-08 2.3577664e-08 -6.5436779e-08 1.6374252e-07 -17.818136 0 384700 -17.818136 -17.818136 1.6851628e-08 1.3174479e-08 1.961749e-08 1.7762914e-08 -17.818136 0 384736 -17.818136 -17.818136 -6.7761186e-10 -2.6497196e-11 -1.0023462e-09 -1.0039922e-09 -17.818136 0 Loop time of 1.50959 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.8173418651 -17.8181364113 -17.8181364113 Force two-norm initial, final = 0.154708 8.26094e-12 Force max component initial, final = 0.149943 4.26815e-12 Final line search alpha, max atom move = 0.5 2.13408e-12 Iterations, force evaluations = 693 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4073 | 1.4073 | 1.4073 | 0.0 | 93.23 Neigh | 0.021776 | 0.021776 | 0.021776 | 0.0 | 1.44 Comm | 0.019747 | 0.019747 | 0.019747 | 0.0 | 1.31 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.0010064 | 0.0010064 | 0.0010064 | 0.0 | 0.07 Other | | 0.05957 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 384736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384736 -17.809716 -17.809716 10.244457 -3.8370237 3.5398352 31.030561 -17.809716 0 384800 -17.810306 -17.810306 0.068398028 0.11579881 0.010393935 0.079001341 -17.810306 0 384900 -17.81033 -17.81033 0.17828543 -0.011286903 0.1830525 0.36309069 -17.81033 0 385000 -17.81033 -17.81033 0.095160296 0.11156177 0.069356245 0.10456287 -17.81033 0 385100 -17.81033 -17.81033 -0.00016850995 -0.00095262911 -0.00024351876 0.00069061802 -17.81033 0 385200 -17.81033 -17.81033 1.2235169e-06 0.0010461944 0.00015792938 -0.0012004532 -17.81033 0 385300 -17.81033 -17.81033 -4.0506042e-08 -1.5214107e-07 -6.3126111e-08 9.3749052e-08 -17.81033 0 385400 -17.81033 -17.81033 4.3448185e-09 3.4286612e-08 -5.4423212e-09 -1.5809836e-08 -17.81033 0 385432 -17.81033 -17.81033 4.8496836e-10 2.1354257e-10 4.8281808e-10 7.5854443e-10 -17.81033 0 Loop time of 1.4941 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 = -17.8097155471 -17.8103299498 -17.8103299498 Force two-norm initial, final = 0.135957 5.86533e-12 Force max component initial, final = 0.131972 3.22599e-12 Final line search alpha, max atom move = 1 3.22599e-12 Iterations, force evaluations = 696 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3998 | 1.3998 | 1.3998 | 0.0 | 93.69 Neigh | 0.016164 | 0.016164 | 0.016164 | 0.0 | 1.08 Comm | 0.019076 | 0.019076 | 0.019076 | 0.0 | 1.28 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.06 Other | | 0.05808 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 43 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385432 -17.803441 -17.803441 9.2367981 -2.4539144 3.1961329 26.968176 -17.803441 0 385500 -17.803873 -17.803873 -0.63146486 0.10973379 -1.3949688 -0.60915955 -17.803873 0 385600 -17.80389 -17.80389 -0.33504469 -0.39357243 -0.54123564 -0.070326006 -17.80389 0 385700 -17.803892 -17.803892 0.095080541 0.14246941 0.14574766 -0.0029754389 -17.803892 0 385800 -17.803893 -17.803893 0.014374614 -0.0031673072 0.02550603 0.020785118 -17.803893 0 385900 -17.803893 -17.803893 0.016012857 0.0054524585 0.045995207 -0.0034090932 -17.803893 0 386000 -17.803893 -17.803893 0.02657307 0.040553085 0.018357445 0.02080868 -17.803893 0 386100 -17.803893 -17.803893 0.01574107 0.016682782 0.018986769 0.01155366 -17.803893 0 386200 -17.803893 -17.803893 0.0086310246 0.0097102792 0.007342345 0.0088404497 -17.803893 0 386282 -17.803893 -17.803893 7.8131948e-05 7.9249551e-05 9.6299583e-05 5.8846709e-05 -17.803893 0 Loop time of 1.79278 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 = -17.8034409 -17.8038929132 -17.8038929132 Force two-norm initial, final = 0.117724 7.45172e-07 Force max component initial, final = 0.114735 4.09824e-07 Final line search alpha, max atom move = 1 4.09824e-07 Iterations, force evaluations = 850 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6783 | 1.6783 | 1.6783 | 0.0 | 93.62 Neigh | 0.019018 | 0.019018 | 0.019018 | 0.0 | 1.06 Comm | 0.023438 | 0.023438 | 0.023438 | 0.0 | 1.31 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.06 Other | | 0.07067 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 386282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386282 -17.79867 -17.79867 6.5455441 -2.4161338 1.9727198 20.080046 -17.79867 0 386300 -17.798892 -17.798892 -0.20922936 -0.27169515 -0.63062742 0.27463448 -17.798892 0 386400 -17.798931 -17.798931 -0.082726645 -0.22477308 -0.051080327 0.027673473 -17.798931 0 386500 -17.798932 -17.798932 0.013999868 0.050274564 -0.052305392 0.044030433 -17.798932 0 386600 -17.798933 -17.798933 -0.0017549695 -0.027393329 0.011520727 0.010607694 -17.798933 0 386700 -17.798933 -17.798933 -0.0042556994 -0.0029780208 -0.0088396945 -0.00094938293 -17.798933 0 386800 -17.798933 -17.798933 0.00015514756 0.00089413026 -0.0018136384 0.0013849508 -17.798933 0 386900 -17.798933 -17.798933 1.0210259e-05 -9.0088363e-05 0.00010467158 1.6047565e-05 -17.798933 0 386917 -17.798933 -17.798933 -4.0801608e-06 3.3831902e-05 -3.9680402e-05 -6.3919822e-06 -17.798933 0 Loop time of 1.33175 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7986698335 -17.7989327316 -17.7989327316 Force two-norm initial, final = 0.087822 4.35854e-07 Force max component initial, final = 0.0854594 1.68914e-07 Final line search alpha, max atom move = 1 1.68914e-07 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2473 | 1.2473 | 1.2473 | 0.0 | 93.66 Neigh | 0.014251 | 0.014251 | 0.014251 | 0.0 | 1.07 Comm | 0.017071 | 0.017071 | 0.017071 | 0.0 | 1.28 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 0.06 Other | | 0.05214 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 32 Dangerous builds = 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 : 386917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386917 -17.795233 -17.795233 3.9145721 -2.2924649 0.78995102 13.24623 -17.795233 0 387000 -17.795358 -17.795358 0.30658133 0.50529726 0.17882035 0.23562637 -17.795358 0 387100 -17.79536 -17.79536 0.062957947 0.032666973 -0.045079244 0.20128611 -17.79536 0 387200 -17.79536 -17.79536 0.16286171 0.10717187 0.17338725 0.208026 -17.79536 0 387300 -17.795362 -17.795362 0.13573814 0.19028482 0.24888856 -0.031958957 -17.795362 0 387400 -17.795362 -17.795362 -0.0024921266 -0.00498839 -0.0031961824 0.00070819249 -17.795362 0 387492 -17.795362 -17.795362 0.0001397167 -0.00020419568 -0.00040953726 0.001032883 -17.795362 0 Loop time of 1.23186 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 = -17.7952326711 -17.7953623143 -17.7953623143 Force two-norm initial, final = 0.0583011 6.71357e-06 Force max component initial, final = 0.0563886 4.39691e-06 Final line search alpha, max atom move = 1 4.39691e-06 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1585 | 1.1585 | 1.1585 | 0.0 | 94.04 Neigh | 0.0083983 | 0.0083983 | 0.0083983 | 0.0 | 0.68 Comm | 0.015388 | 0.015388 | 0.015388 | 0.0 | 1.25 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00079155 | 0.00079155 | 0.00079155 | 0.0 | 0.06 Other | | 0.04869 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387492 -17.79319 -17.79319 2.0304326 -1.5877344 0.20333161 7.4757007 -17.79319 0 387500 -17.79322 -17.79322 -0.30506005 -0.41046415 -0.41363064 -0.091085351 -17.79322 0 387600 -17.793233 -17.793233 -0.095239748 -0.1343764 0.070178222 -0.22152106 -17.793233 0 387700 -17.793233 -17.793233 0.0026998718 -0.0022338828 0.0035605103 0.0067729879 -17.793233 0 387800 -17.793233 -17.793233 -0.0012362634 -0.0016185369 -0.0014836111 -0.00060664214 -17.793233 0 387883 -17.793233 -17.793233 6.738529e-06 4.6013373e-05 -1.0185817e-05 -1.5611969e-05 -17.793233 0 Loop time of 0.778703 on 1 procs for 391 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7931902788 -17.7932332223 -17.7932332223 Force two-norm initial, final = 0.0331462 2.34557e-07 Force max component initial, final = 0.0318292 1.9593e-07 Final line search alpha, max atom move = 1 1.9593e-07 Iterations, force evaluations = 391 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73416 | 0.73416 | 0.73416 | 0.0 | 94.28 Neigh | 0.0027881 | 0.0027881 | 0.0027881 | 0.0 | 0.36 Comm | 0.01002 | 0.01002 | 0.01002 | 0.0 | 1.29 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.07 Other | | 0.03114 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 387883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387883 -17.792484 -17.792484 0.96276756 -0.34116498 0.26335637 2.9661113 -17.792484 0 387900 -17.792489 -17.792489 0.050743546 0.9869319 -0.69323886 -0.1414624 -17.792489 0 388000 -17.792489 -17.792489 0.0051655275 0.042919169 0.003708076 -0.031130663 -17.792489 0 388100 -17.792489 -17.792489 -0.0016732669 0.0086502397 0.0054697195 -0.01913976 -17.792489 0 388200 -17.79249 -17.79249 -0.0039500461 -0.0011732833 0.02440953 -0.035086385 -17.79249 0 388300 -17.79249 -17.79249 -0.0029954377 -0.0077643837 -0.013102384 0.011880454 -17.79249 0 388400 -17.79249 -17.79249 -0.00056298388 -0.00053420426 -0.00040173728 -0.00075301009 -17.79249 0 388500 -17.79249 -17.79249 -6.4454053e-05 7.0096075e-05 0.00016168873 -0.00042514697 -17.79249 0 388594 -17.79249 -17.79249 -3.4001906e-08 -2.4929629e-06 4.6130922e-06 -2.222135e-06 -17.79249 0 Loop time of 1.54279 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7924835245 -17.7924895288 -17.7924895288 Force two-norm initial, final = 0.0129568 5.74898e-08 Force max component initial, final = 0.0126298 1.96434e-08 Final line search alpha, max atom move = 0.5 9.82172e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4584 | 1.4584 | 1.4584 | 0.0 | 94.53 Neigh | 0.002758 | 0.002758 | 0.002758 | 0.0 | 0.18 Comm | 0.018852 | 0.018852 | 0.018852 | 0.0 | 1.22 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.06 Other | | 0.06169 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388594 -17.793117 -17.793117 -0.81322773 0.34511577 -0.25349635 -2.5313026 -17.793117 0 388600 -17.79312 -17.79312 -0.37523708 -0.34010059 -0.55079815 -0.2348125 -17.79312 0 388700 -17.793122 -17.793122 0.044921792 0.03603604 0.041271336 0.057458 -17.793122 0 388800 -17.793122 -17.793122 0.041143815 0.065784253 0.023369924 0.034277267 -17.793122 0 388900 -17.793122 -17.793122 0.033575589 0.012243422 0.041873529 0.046609816 -17.793122 0 389000 -17.793122 -17.793122 0.0068787029 0.0016491173 -0.00039922621 0.019386217 -17.793122 0 389100 -17.793122 -17.793122 0.001378669 0.0072641848 -0.00080032461 -0.0023278533 -17.793122 0 389200 -17.793122 -17.793122 0.00025027155 -0.0024335524 0.0025450547 0.00063931241 -17.793122 0 389300 -17.793122 -17.793122 0.0036579453 0.0037549836 0.0038149765 0.0034038758 -17.793122 0 389400 -17.793122 -17.793122 7.9344456e-05 0.00010014914 0.00012383497 1.4049255e-05 -17.793122 0 389500 -17.793122 -17.793122 2.0681793e-05 1.1520437e-05 4.4000384e-05 6.5245585e-06 -17.793122 0 389600 -17.793122 -17.793122 2.15179e-06 3.9288727e-06 9.6529325e-07 1.5612041e-06 -17.793122 0 389672 -17.793122 -17.793122 2.0724564e-09 -1.2504753e-09 -1.8295881e-10 7.6508034e-09 -17.793122 0 Loop time of 2.25709 on 1 procs for 1078 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7931174043 -17.7931218342 -17.7931218342 Force two-norm initial, final = 0.0110956 5.93113e-11 Force max component initial, final = 0.0107788 3.25787e-11 Final line search alpha, max atom move = 0.5 1.62894e-11 Iterations, force evaluations = 1078 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1359 | 2.1359 | 2.1359 | 0.0 | 94.63 Neigh | 0.0008831 | 0.0008831 | 0.0008831 | 0.0 | 0.04 Comm | 0.027745 | 0.027745 | 0.027745 | 0.0 | 1.23 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.01 Modify | 0.0014091 | 0.0014091 | 0.0014091 | 0.0 | 0.06 Other | | 0.09093 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389672 -17.79509 -17.79509 -2.5420712 1.0028419 -0.75694818 -7.8721073 -17.79509 0 389700 -17.795131 -17.795131 0.08631479 0.055619941 0.024064999 0.17925943 -17.795131 0 389800 -17.795133 -17.795133 0.036182214 -0.024844383 0.078196 0.055195025 -17.795133 0 389900 -17.795134 -17.795134 0.033355296 -0.052755562 0.17507769 -0.022256243 -17.795134 0 390000 -17.795134 -17.795134 0.0051120311 0.0021136444 0.030079838 -0.01685739 -17.795134 0 390100 -17.795134 -17.795134 2.8224053e-05 0.00017273678 0.00092446574 -0.0010125304 -17.795134 0 390200 -17.795134 -17.795134 0.00012357678 0.00027113809 0.00021048201 -0.00011088975 -17.795134 0 390260 -17.795134 -17.795134 0.00018290286 1.2460336e-05 -4.3119963e-05 0.0005793682 -17.795134 0 Loop time of 1.1652 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 = -17.7950899626 -17.795133692 -17.795133692 Force two-norm initial, final = 0.0344563 2.51994e-06 Force max component initial, final = 0.03352 2.467e-06 Final line search alpha, max atom move = 1 2.467e-06 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0985 | 1.0985 | 1.0985 | 0.0 | 94.27 Neigh | 0.004431 | 0.004431 | 0.004431 | 0.0 | 0.38 Comm | 0.015529 | 0.015529 | 0.015529 | 0.0 | 1.33 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.06 Other | | 0.04592 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 390260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390260 -17.798412 -17.798412 -4.2203887 1.6200728 -1.2522172 -13.029022 -17.798412 0 390300 -17.798528 -17.798528 -0.31452996 -0.080155055 -0.39924618 -0.46418866 -17.798528 0 390400 -17.798534 -17.798534 -0.025064248 -0.056199751 -0.053106348 0.034113356 -17.798534 0 390500 -17.798534 -17.798534 -0.061567462 -0.040198186 -0.042550633 -0.10195357 -17.798534 0 390600 -17.798534 -17.798534 0.002883096 0.034962727 0.029961276 -0.056274714 -17.798534 0 390700 -17.798534 -17.798534 -0.00079584051 -0.0014473073 0.00038105337 -0.0013212676 -17.798534 0 390800 -17.798534 -17.798534 -4.2226438e-05 -6.0353769e-05 -8.5677267e-06 -5.775782e-05 -17.798534 0 390900 -17.798534 -17.798534 -3.055957e-05 -1.6301664e-05 -1.7693327e-05 -5.7683719e-05 -17.798534 0 390925 -17.798534 -17.798534 1.3833115e-05 3.2285158e-05 1.563982e-05 -6.4256333e-06 -17.798534 0 Loop time of 1.42587 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7984118339 -17.7985340697 -17.7985340697 Force two-norm initial, final = 0.0570066 1.55567e-07 Force max component initial, final = 0.0554729 1.37433e-07 Final line search alpha, max atom move = 1 1.37433e-07 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3427 | 1.3427 | 1.3427 | 0.0 | 94.17 Neigh | 0.0075512 | 0.0075512 | 0.0075512 | 0.0 | 0.53 Comm | 0.018511 | 0.018511 | 0.018511 | 0.0 | 1.30 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00084639 | 0.00084639 | 0.00084639 | 0.0 | 0.06 Other | | 0.05608 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390925 -17.803091 -17.803091 -5.8358233 2.1842759 -1.7418992 -17.949847 -17.803091 0 391000 -17.80332 -17.80332 -0.10114491 0.0016802427 0.14396436 -0.44907933 -17.80332 0 391100 -17.803327 -17.803327 0.049038409 0.047616952 0.10354006 -0.0040417873 -17.803327 0 391200 -17.803327 -17.803327 0.0029131028 0.0076903941 -0.0061150905 0.0071640047 -17.803327 0 391286 -17.803327 -17.803327 -2.2206974e-05 -2.1369585e-05 -2.4751671e-05 -2.0499664e-05 -17.803327 0 Loop time of 0.772676 on 1 procs for 361 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8030905349 -17.803327427 -17.803327427 Force two-norm initial, final = 0.0785169 7.10906e-07 Force max component initial, final = 0.0764111 1.7528e-07 Final line search alpha, max atom move = 0.5 8.76402e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71333 | 0.71333 | 0.71333 | 0.0 | 92.32 Neigh | 0.017143 | 0.017143 | 0.017143 | 0.0 | 2.22 Comm | 0.011249 | 0.011249 | 0.011249 | 0.0 | 1.46 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00050807 | 0.00050807 | 0.00050807 | 0.0 | 0.07 Other | | 0.03036 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 391286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391286 -17.80916 -17.80916 -6.6286062 3.601791 -2.0125257 -21.475084 -17.80916 0 391300 -17.809464 -17.809464 0.21953274 -0.16352536 0.67329596 0.14882762 -17.809464 0 391400 -17.809533 -17.809533 0.08342835 -0.047152531 0.081646164 0.21579142 -17.809533 0 391500 -17.809536 -17.809536 -0.0019535345 -0.17894104 -0.065101869 0.2381823 -17.809536 0 391600 -17.809536 -17.809536 0.00042580669 0.0044994808 -0.049257263 0.046035202 -17.809536 0 391700 -17.809536 -17.809536 0.015652479 0.014312662 0.0063409478 0.026303826 -17.809536 0 391800 -17.809536 -17.809536 -0.003674093 -0.0084864236 -0.0051815291 0.0026456737 -17.809536 0 391889 -17.809536 -17.809536 -0.0012490992 -0.0013620438 -0.00093075791 -0.0014544959 -17.809536 0 Loop time of 1.31083 on 1 procs for 603 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 = -17.8091599427 -17.8095363989 -17.8095363989 Force two-norm initial, final = 0.0945997 9.56097e-06 Force max component initial, final = 0.0913965 6.19033e-06 Final line search alpha, max atom move = 1 6.19033e-06 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2277 | 1.2277 | 1.2277 | 0.0 | 93.66 Neigh | 0.012938 | 0.012938 | 0.012938 | 0.0 | 0.99 Comm | 0.018109 | 0.018109 | 0.018109 | 0.0 | 1.38 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00079012 | 0.00079012 | 0.00079012 | 0.0 | 0.06 Other | | 0.05118 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 391889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391889 -17.816586 -17.816586 -8.7798728 3.2881636 -2.9842526 -26.64353 -17.816586 0 391900 -17.817022 -17.817022 4.5363916 7.3809097 10.117944 -3.8896795 -17.817022 0 392000 -17.817124 -17.817124 -0.17937644 -0.39109173 0.054013159 -0.20105076 -17.817124 0 392100 -17.817128 -17.817128 -0.087664169 -0.092502597 -0.056293065 -0.11419684 -17.817128 0 392200 -17.817129 -17.817129 0.0051550963 0.0010811637 -0.010077996 0.024462121 -17.817129 0 392300 -17.817129 -17.817129 -0.0085625912 -0.0012072533 -0.034929401 0.010448881 -17.817129 0 392400 -17.817129 -17.817129 -0.0085074157 -0.0021637896 -0.021875823 -0.0014826347 -17.817129 0 392500 -17.817129 -17.817129 -0.0014730358 0.00075828722 -0.0054477966 0.0002704021 -17.817129 0 392600 -17.817129 -17.817129 0.00012564912 6.3184655e-05 7.6261849e-05 0.00023750087 -17.817129 0 392643 -17.817129 -17.817129 -0.00013130111 -0.00037009391 -0.00027791377 0.00025410434 -17.817129 0 Loop time of 1.58031 on 1 procs for 754 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8165858708 -17.8171294807 -17.8171294807 Force two-norm initial, final = 0.116722 2.25693e-06 Force max component initial, final = 0.11336 1.57398e-06 Final line search alpha, max atom move = 1 1.57398e-06 Iterations, force evaluations = 754 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4738 | 1.4738 | 1.4738 | 0.0 | 93.26 Neigh | 0.022157 | 0.022157 | 0.022157 | 0.0 | 1.40 Comm | 0.021655 | 0.021655 | 0.021655 | 0.0 | 1.37 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00094223 | 0.00094223 | 0.00094223 | 0.0 | 0.06 Other | | 0.06154 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 392643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392643 -17.825176 -17.825176 -11.012461 2.0844783 -4.1224542 -30.999408 -17.825176 0 392700 -17.825871 -17.825871 0.91849291 0.24137773 1.6061035 0.90799753 -17.825871 0 392800 -17.825902 -17.825902 -0.037205629 -0.046270336 -0.058240786 -0.0071057657 -17.825902 0 392900 -17.825902 -17.825902 -0.011673768 0.00092711958 -0.02470872 -0.011239703 -17.825902 0 393000 -17.825902 -17.825902 0.0095332727 0.0092067822 0.0076130366 0.011779999 -17.825902 0 393100 -17.825903 -17.825903 -0.0087055765 -0.023234894 0.011343722 -0.014225557 -17.825903 0 393200 -17.825903 -17.825903 0.00017617344 0.00020591935 7.2014421e-05 0.00025058655 -17.825903 0 393300 -17.825903 -17.825903 5.5236034e-06 -3.2496966e-05 2.0963294e-05 2.8104481e-05 -17.825903 0 393324 -17.825903 -17.825903 -1.7826028e-06 -2.2529827e-06 -2.6436852e-05 2.3342026e-05 -17.825903 0 Loop time of 1.44083 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 = -17.8251756881 -17.8259025365 -17.8259025365 Force two-norm initial, final = 0.135335 2.45059e-07 Force max component initial, final = 0.131847 1.12402e-07 Final line search alpha, max atom move = 1 1.12402e-07 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3419 | 1.3419 | 1.3419 | 0.0 | 93.13 Neigh | 0.02392 | 0.02392 | 0.02392 | 0.0 | 1.66 Comm | 0.018602 | 0.018602 | 0.018602 | 0.0 | 1.29 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.05 Other | | 0.05557 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 393324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393324 -17.834644 -17.834644 -10.56382 3.449025 -3.5533174 -31.587166 -17.834644 0 393400 -17.835425 -17.835425 -0.14438173 -0.15148835 -0.29139543 0.0097385765 -17.835425 0 393500 -17.835436 -17.835436 0.015556445 0.011500187 0.031726382 0.0034427647 -17.835436 0 393600 -17.835436 -17.835436 0.1871511 0.10954287 0.1969561 0.25495432 -17.835436 0 393700 -17.835436 -17.835436 -0.00026402148 0.0017827421 -0.0019165791 -0.0006582274 -17.835436 0 393766 -17.835436 -17.835436 3.5110394e-05 0.00032011957 0.00029665061 -0.00051143901 -17.835436 0 Loop time of 0.959723 on 1 procs for 442 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8346442332 -17.8354364627 -17.8354364627 Force two-norm initial, final = 0.13815 2.99359e-06 Force max component initial, final = 0.134291 2.17446e-06 Final line search alpha, max atom move = 1 2.17446e-06 Iterations, force evaluations = 442 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89019 | 0.89019 | 0.89019 | 0.0 | 92.75 Neigh | 0.017717 | 0.017717 | 0.017717 | 0.0 | 1.85 Comm | 0.013169 | 0.013169 | 0.013169 | 0.0 | 1.37 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00059724 | 0.00059724 | 0.00059724 | 0.0 | 0.06 Other | | 0.03797 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 393766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393766 -17.844137 -17.844137 -10.753393 2.3983982 -3.6999677 -30.95861 -17.844137 0 393800 -17.844857 -17.844857 0.28262369 0.13225954 0.40869647 0.30691507 -17.844857 0 393900 -17.844908 -17.844908 -0.11577237 -0.09708857 -0.1131259 -0.13710263 -17.844908 0 394000 -17.844908 -17.844908 0.028389046 -0.061414176 -0.0093060824 0.1558874 -17.844908 0 394100 -17.844908 -17.844908 0.046794433 0.069215762 0.10394564 -0.032778101 -17.844908 0 394200 -17.844909 -17.844909 0.0065365873 0.010155793 0.0045081051 0.0049458642 -17.844909 0 394300 -17.844909 -17.844909 -0.00018370007 -0.00048893681 -0.0042846602 0.0042224968 -17.844909 0 394400 -17.844909 -17.844909 -0.0088233333 -0.0081329085 -0.0059203042 -0.012416787 -17.844909 0 394500 -17.844909 -17.844909 0.0014411092 -0.0012472725 0.0069457707 -0.0013751707 -17.844909 0 394584 -17.844909 -17.844909 -9.4637758e-05 -0.00030353553 -5.7449472e-05 7.7071726e-05 -17.844909 0 Loop time of 1.67661 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 = -17.8441367975 -17.8449085411 -17.8449085411 Force two-norm initial, final = 0.135125 1.80652e-06 Force max component initial, final = 0.131566 1.28928e-06 Final line search alpha, max atom move = 1 1.28928e-06 Iterations, force evaluations = 818 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5675 | 1.5675 | 1.5675 | 0.0 | 93.49 Neigh | 0.020074 | 0.020074 | 0.020074 | 0.0 | 1.20 Comm | 0.021909 | 0.021909 | 0.021909 | 0.0 | 1.31 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.01 Modify | 0.00098372 | 0.00098372 | 0.00098372 | 0.0 | 0.06 Other | | 0.06601 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 394584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394584 -17.852488 -17.852488 -8.9483092 3.1266473 -3.5126176 -26.458957 -17.852488 0 394600 -17.852958 -17.852958 -5.8053132 -3.3074301 -2.6314691 -11.47704 -17.852958 0 394700 -17.853039 -17.853039 -0.30138784 -0.78285338 0.7236366 -0.84494673 -17.853039 0 394800 -17.85305 -17.85305 -0.16270913 -0.5475724 0.28668682 -0.22724181 -17.85305 0 394900 -17.853052 -17.853052 -0.19818445 -0.071492475 -0.18531024 -0.33775065 -17.853052 0 395000 -17.853055 -17.853055 -0.13421478 -0.20062615 -0.12602525 -0.075992942 -17.853055 0 395100 -17.853055 -17.853055 -0.018417873 -0.00045813755 -0.039583197 -0.015212286 -17.853055 0 395200 -17.853055 -17.853055 -0.0013276276 -0.013641055 0.0088953587 0.00076281347 -17.853055 0 395300 -17.853055 -17.853055 -0.0022287976 -0.0065230517 0.0013420458 -0.001505387 -17.853055 0 395400 -17.853055 -17.853055 3.4991935e-05 -0.00016801424 -5.3197621e-05 0.00032618767 -17.853055 0 395476 -17.853055 -17.853055 4.2419853e-06 -0.00022042809 2.43931e-05 0.00020876095 -17.853055 0 Loop time of 1.88467 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8524879689 -17.8530549337 -17.8530549337 Force two-norm initial, final = 0.116104 1.29963e-06 Force max component initial, final = 0.1124 9.35962e-07 Final line search alpha, max atom move = 1 9.35962e-07 Iterations, force evaluations = 892 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7568 | 1.7568 | 1.7568 | 0.0 | 93.21 Neigh | 0.02713 | 0.02713 | 0.02713 | 0.0 | 1.44 Comm | 0.025145 | 0.025145 | 0.025145 | 0.0 | 1.33 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0012074 | 0.0012074 | 0.0012074 | 0.0 | 0.06 Other | | 0.07418 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 395476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395476 -17.858157 -17.858157 -5.9163176 2.8082759 -3.0831414 -17.474087 -17.858157 0 395500 -17.858373 -17.858373 -0.46421497 -0.61215788 -0.26166113 -0.5188259 -17.858373 0 395600 -17.858401 -17.858401 -0.016597133 -0.26355167 0.20811532 0.0056449547 -17.858401 0 395700 -17.858401 -17.858401 0.057269958 -0.0044433496 0.15481479 0.021438439 -17.858401 0 395800 -17.858401 -17.858401 0.012911065 0.040578034 0.022291793 -0.024136633 -17.858401 0 395900 -17.858401 -17.858401 0.0014952083 0.0037370157 9.8826711e-05 0.00064978258 -17.858401 0 396000 -17.858401 -17.858401 -0.0018499675 0.0015205357 -0.0040702815 -0.0030001567 -17.858401 0 396100 -17.858401 -17.858401 0.0020801548 0.0081908625 -0.0010000013 -0.00095039675 -17.858401 0 396179 -17.858401 -17.858401 -0.00013202763 -0.00017810878 -0.00070875551 0.00049078142 -17.858401 0 Loop time of 1.52585 on 1 procs for 703 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8581572643 -17.858401441 -17.858401441 Force two-norm initial, final = 0.0775788 4.37719e-06 Force max component initial, final = 0.074208 3.00953e-06 Final line search alpha, max atom move = 1 3.00953e-06 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.432 | 1.432 | 1.432 | 0.0 | 93.85 Neigh | 0.014064 | 0.014064 | 0.014064 | 0.0 | 0.92 Comm | 0.019277 | 0.019277 | 0.019277 | 0.0 | 1.26 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.06 Other | | 0.05946 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 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 : 396179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396179 -17.859558 -17.859558 -1.6141173 0.91508952 -1.8517531 -3.9056883 -17.859558 0 396200 -17.859568 -17.859568 -0.19450408 -0.27716817 -0.097012459 -0.20933161 -17.859568 0 396300 -17.859569 -17.859569 0.021954978 0.047971727 -0.03259337 0.050486577 -17.859569 0 396400 -17.85957 -17.85957 -0.00094951078 -0.0039147566 -0.0071075079 0.0081737322 -17.85957 0 396500 -17.85957 -17.85957 -0.0001881492 -0.00056248754 -5.8458441e-05 5.6498387e-05 -17.85957 0 396550 -17.85957 -17.85957 -0.00018097959 0.000306847 -0.0003648547 -0.00048493107 -17.85957 0 Loop time of 0.799024 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 = -17.8595577174 -17.8595695032 -17.8595695032 Force two-norm initial, final = 0.0190175 3.05435e-06 Force max component initial, final = 0.0165832 2.05898e-06 Final line search alpha, max atom move = 1 2.05898e-06 Iterations, force evaluations = 371 740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75377 | 0.75377 | 0.75377 | 0.0 | 94.34 Neigh | 0.0031862 | 0.0031862 | 0.0031862 | 0.0 | 0.40 Comm | 0.0098948 | 0.0098948 | 0.0098948 | 0.0 | 1.24 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00049758 | 0.00049758 | 0.00049758 | 0.0 | 0.06 Other | | 0.03159 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 396550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396550 -17.855894 -17.855894 4.3560654 0.78744893 -0.26277495 12.543522 -17.855894 0 396600 -17.855999 -17.855999 0.0040693104 0.43944691 0.43500489 -0.86224387 -17.855999 0 396700 -17.856009 -17.856009 -0.051103916 -0.020961185 -0.055152983 -0.07719758 -17.856009 0 396800 -17.856009 -17.856009 -0.066708452 -0.03396706 -0.095033017 -0.071125278 -17.856009 0 396900 -17.856009 -17.856009 -0.016487342 -0.0046134345 -0.024117973 -0.020730619 -17.856009 0 397000 -17.856009 -17.856009 0.011982462 -0.036405244 0.028611592 0.043741037 -17.856009 0 397100 -17.856009 -17.856009 0.0015767578 -0.00037641992 0.017802599 -0.012695906 -17.856009 0 397200 -17.856009 -17.856009 -0.0056726198 0.00052519024 -0.0099214139 -0.0076216358 -17.856009 0 397300 -17.856009 -17.856009 0.0013615335 0.0020252424 0.0019084649 0.00015089313 -17.856009 0 397400 -17.856009 -17.856009 0.0003950695 0.00039341669 0.00027687409 0.00051491774 -17.856009 0 397500 -17.856009 -17.856009 3.2558921e-06 -5.3664204e-07 -2.6832603e-06 1.2987579e-05 -17.856009 0 397600 -17.856009 -17.856009 -1.1487658e-06 -2.5956494e-06 -2.5120534e-06 1.6614056e-06 -17.856009 0 397607 -17.856009 -17.856009 -2.1124287e-08 -5.0624543e-08 -2.1767902e-10 -1.2530638e-08 -17.856009 0 Loop time of 2.25469 on 1 procs for 1057 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8558939416 -17.8560091792 -17.8560091792 Force two-norm initial, final = 0.0543423 1.32473e-08 Force max component initial, final = 0.0532559 2.93327e-09 Final line search alpha, max atom move = 0.5 1.46664e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1291 | 2.1291 | 2.1291 | 0.0 | 94.43 Neigh | 0.0074501 | 0.0074501 | 0.0074501 | 0.0 | 0.33 Comm | 0.027916 | 0.027916 | 0.027916 | 0.0 | 1.24 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.06 Other | | 0.08861 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 397607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397607 -17.847991 -17.847991 10.153025 0.55887804 2.199033 27.701165 -17.847991 0 397700 -17.848521 -17.848521 -0.26849491 0.032387787 -0.49254068 -0.34533183 -17.848521 0 397800 -17.848522 -17.848522 0.02317783 0.027891018 -0.0030359334 0.044678406 -17.848522 0 397900 -17.848522 -17.848522 0.0040780538 0.022478005 -0.017837297 0.0075934526 -17.848522 0 398000 -17.848523 -17.848523 0.010873641 0.012289807 0.024122355 -0.0037912382 -17.848523 0 398100 -17.848523 -17.848523 0.0086916909 -0.0065608781 0.017368944 0.015267007 -17.848523 0 398181 -17.848523 -17.848523 -0.00017672512 -1.6172933e-05 -0.00033736171 -0.0001766407 -17.848523 0 Loop time of 1.23518 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8479913255 -17.8485225044 -17.8485225044 Force two-norm initial, final = 0.120132 2.60772e-06 Force max component initial, final = 0.117626 1.4329e-06 Final line search alpha, max atom move = 1 1.4329e-06 Iterations, force evaluations = 574 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1529 | 1.1529 | 1.1529 | 0.0 | 93.34 Neigh | 0.017108 | 0.017108 | 0.017108 | 0.0 | 1.39 Comm | 0.016147 | 0.016147 | 0.016147 | 0.0 | 1.31 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.06 Other | | 0.04808 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 40 Dangerous builds = 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 : 398181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398181 -17.837724 -17.837724 12.719922 -1.5181843 2.1336922 37.544257 -17.837724 0 398200 -17.838518 -17.838518 0.46200449 0.62938331 0.35625721 0.40037296 -17.838518 0 398300 -17.838647 -17.838647 -0.61768768 -0.29403269 -1.0372677 -0.52176265 -17.838647 0 398400 -17.838656 -17.838656 -0.010565276 0.04303282 -0.042591461 -0.032137187 -17.838656 0 398500 -17.838656 -17.838656 0.012363339 -0.014454769 0.016412126 0.035132661 -17.838656 0 398600 -17.838656 -17.838656 0.0095726061 -0.01045604 -0.019446698 0.058620556 -17.838656 0 398700 -17.838656 -17.838656 0.013592831 0.02741631 -0.018382486 0.031744669 -17.838656 0 398800 -17.838656 -17.838656 0.0016972475 0.0024382718 0.0013437774 0.0013096932 -17.838656 0 398900 -17.838656 -17.838656 -0.00061664983 -0.0013215181 -4.4048771e-05 -0.00048438265 -17.838656 0 399000 -17.838656 -17.838656 -0.00055873908 -0.0013501243 0.0002034522 -0.00052954519 -17.838656 0 399100 -17.838656 -17.838656 -3.1564483e-05 4.0850534e-06 -6.6853945e-05 -3.1924557e-05 -17.838656 0 399200 -17.838656 -17.838656 -4.0582041e-05 1.6593991e-05 -8.6728907e-05 -5.1611205e-05 -17.838656 0 399300 -17.838656 -17.838656 1.1299623e-06 6.0487097e-08 4.0136697e-07 2.9280328e-06 -17.838656 0 399400 -17.838656 -17.838656 3.0663854e-06 2.9356026e-06 2.5531981e-06 3.7103556e-06 -17.838656 0 399456 -17.838656 -17.838656 2.2257075e-07 -7.4082409e-08 -5.0408237e-08 7.922029e-07 -17.838656 0 Loop time of 2.76266 on 1 procs for 1275 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8377242889 -17.8386563042 -17.8386563042 Force two-norm initial, final = 0.16267 3.42827e-09 Force max component initial, final = 0.159472 3.36469e-09 Final line search alpha, max atom move = 1 3.36469e-09 Iterations, force evaluations = 1275 2547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5976 | 2.5976 | 2.5976 | 0.0 | 94.02 Neigh | 0.01748 | 0.01748 | 0.01748 | 0.0 | 0.63 Comm | 0.035037 | 0.035037 | 0.035037 | 0.0 | 1.27 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.01 Modify | 0.0017574 | 0.0017574 | 0.0017574 | 0.0 | 0.06 Other | | 0.1105 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 46 Dangerous builds = 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 : 399456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399456 -17.82675 -17.82675 14.124242 -2.3881071 2.6334049 42.127428 -17.82675 0 399500 -17.827815 -17.827815 1.5043564 1.4595092 1.36311 1.69045 -17.827815 0 399600 -17.827884 -17.827884 -0.031076526 -0.0034569581 -0.059340558 -0.030432063 -17.827884 0 399700 -17.827885 -17.827885 0.030432469 0.040423206 0.0079175128 0.042956687 -17.827885 0 399800 -17.827885 -17.827885 0.0068371155 -0.0069747791 -0.0011989358 0.028685061 -17.827885 0 399900 -17.827885 -17.827885 0.00020168972 -0.0011610735 -0.0009393115 0.0027054541 -17.827885 0 400000 -17.827885 -17.827885 -0.00024500339 -0.00025399238 -0.00021858204 -0.00026243577 -17.827885 0 400041 -17.827885 -17.827885 -0.00063061341 -0.0003115399 -0.00042278494 -0.0011575154 -17.827885 0 Loop time of 1.26496 on 1 procs for 585 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8267496864 -17.827885284 -17.827885284 Force two-norm initial, final = 0.182721 5.41006e-06 Force max component initial, final = 0.179009 4.91824e-06 Final line search alpha, max atom move = 1 4.91824e-06 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1688 | 1.1688 | 1.1688 | 0.0 | 92.39 Neigh | 0.028125 | 0.028125 | 0.028125 | 0.0 | 2.22 Comm | 0.017493 | 0.017493 | 0.017493 | 0.0 | 1.38 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00078154 | 0.00078154 | 0.00078154 | 0.0 | 0.06 Other | | 0.04967 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 68 Dangerous builds = 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 : 400041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400041 -17.816258 -17.816258 14.341348 -2.0119114 2.7368458 42.299109 -17.816258 0 400100 -17.817342 -17.817342 -0.010369644 -0.30138846 -1.2822931 1.5525727 -17.817342 0 400200 -17.817408 -17.817408 0.0088363611 0.061445858 -0.01021498 -0.024721795 -17.817408 0 400300 -17.817408 -17.817408 -0.068768585 0.0089928856 -0.087057583 -0.12824106 -17.817408 0 400400 -17.817408 -17.817408 0.041113605 0.11185289 0.1444302 -0.13294227 -17.817408 0 400500 -17.817408 -17.817408 -0.038327335 -0.02681793 -0.036596685 -0.05156739 -17.817408 0 400600 -17.817408 -17.817408 2.4381566e-05 -2.2333925e-05 -2.7149513e-05 0.00012262814 -17.817408 0 400700 -17.817408 -17.817408 -4.1616546e-06 6.079386e-05 6.4829956e-05 -0.00013810878 -17.817408 0 400747 -17.817408 -17.817408 1.0369182e-09 9.7305293e-07 -9.748291e-07 4.886925e-09 -17.817408 0 Loop time of 1.47913 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8162578725 -17.8174084239 -17.8174084239 Force two-norm initial, final = 0.183408 6.9944e-09 Force max component initial, final = 0.179819 4.14584e-09 Final line search alpha, max atom move = 0.5 2.07292e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3754 | 1.3754 | 1.3754 | 0.0 | 92.98 Neigh | 0.024125 | 0.024125 | 0.024125 | 0.0 | 1.63 Comm | 0.019958 | 0.019958 | 0.019958 | 0.0 | 1.35 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.06 Other | | 0.05859 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 64 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400747 -17.806888 -17.806888 13.180611 -2.7511964 3.0867744 39.206256 -17.806888 0 400800 -17.807788 -17.807788 1.6550026 0.70973454 0.23849353 4.0167798 -17.807788 0 400900 -17.807837 -17.807837 0.058432062 0.28400361 0.85897017 -0.96767759 -17.807837 0 401000 -17.807845 -17.807845 0.059249077 0.20330707 -0.11575029 0.090190455 -17.807845 0 401100 -17.807848 -17.807848 0.049999933 1.1765708 -0.76131511 -0.26525584 -17.807848 0 401200 -17.80785 -17.80785 0.0027187216 0.004076776 0.0021873838 0.0018920049 -17.80785 0 401300 -17.80785 -17.80785 0.0036994458 0.0068871152 0.00016786491 0.0040433573 -17.80785 0 401400 -17.80785 -17.80785 0.00095895994 0.0054585857 -0.0039502779 0.001368572 -17.80785 0 401500 -17.80785 -17.80785 0.00079511358 0.0010135004 0.00053609772 0.00083574262 -17.80785 0 401551 -17.80785 -17.80785 -0.00024338265 -4.9688414e-05 -0.0004166228 -0.00026383673 -17.80785 0 Loop time of 1.72617 on 1 procs for 804 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8068884645 -17.8078499882 -17.8078499882 Force two-norm initial, final = 0.170391 2.19087e-06 Force max component initial, final = 0.166752 1.77267e-06 Final line search alpha, max atom move = 1 1.77267e-06 Iterations, force evaluations = 804 1607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6141 | 1.6141 | 1.6141 | 0.0 | 93.51 Neigh | 0.021717 | 0.021717 | 0.021717 | 0.0 | 1.26 Comm | 0.022011 | 0.022011 | 0.022011 | 0.0 | 1.28 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.01 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.06 Other | | 0.06716 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 401551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401551 -17.79882 -17.79882 11.531169 -3.2162049 2.4909574 35.318754 -17.79882 0 401600 -17.799533 -17.799533 2.6089827 3.1302182 5.9703164 -1.2735865 -17.799533 0 401700 -17.799578 -17.799578 -0.17547971 -0.43220324 -0.011637894 -0.082598009 -17.799578 0 401800 -17.799579 -17.799579 0.071712171 -5.2841584e-05 0.16970371 0.045485644 -17.799579 0 401900 -17.799579 -17.799579 -0.015525437 -0.0074708927 -0.043257614 0.0041521956 -17.799579 0 402000 -17.799579 -17.799579 -0.00048845907 3.6165244e-05 0.00038644328 -0.0018879857 -17.799579 0 402100 -17.799579 -17.799579 6.8072696e-07 8.1763714e-06 7.8469065e-06 -1.3981097e-05 -17.799579 0 402200 -17.799579 -17.799579 5.1810239e-08 3.2769611e-07 6.882743e-08 -2.4109283e-07 -17.799579 0 402234 -17.799579 -17.799579 1.3358779e-06 4.7912976e-06 1.0346023e-07 -8.8712419e-07 -17.799579 0 Loop time of 1.44387 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.798819941 -17.799579347 -17.799579347 Force two-norm initial, final = 0.153558 2.08047e-08 Force max component initial, final = 0.150285 2.03971e-08 Final line search alpha, max atom move = 1 2.03971e-08 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3475 | 1.3475 | 1.3475 | 0.0 | 93.33 Neigh | 0.018812 | 0.018812 | 0.018812 | 0.0 | 1.30 Comm | 0.019425 | 0.019425 | 0.019425 | 0.0 | 1.35 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.07 Other | | 0.05697 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 44 Dangerous builds = 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 : 402234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402234 -17.7922 -17.7922 9.2645123 -2.7765341 1.7749525 28.795119 -17.7922 0 402300 -17.792709 -17.792709 0.066500973 0.42982993 -0.28178789 0.051460877 -17.792709 0 402400 -17.792724 -17.792724 0.090033028 0.069160197 0.0055498102 0.19538908 -17.792724 0 402500 -17.792724 -17.792724 0.0068090515 0.047972375 -0.025981824 -0.001563396 -17.792724 0 402600 -17.792724 -17.792724 -0.0172539 -0.035973549 0.014148353 -0.029936505 -17.792724 0 402700 -17.792724 -17.792724 0.00013795425 0.00048482642 -5.1201158e-05 -1.9762507e-05 -17.792724 0 402800 -17.792724 -17.792724 -3.8455613e-05 0.00024176539 9.6574679e-05 -0.0004537069 -17.792724 0 402900 -17.792724 -17.792724 1.1536067e-06 -1.2951316e-05 2.079278e-05 -4.3806435e-06 -17.792724 0 402940 -17.792724 -17.792724 1.2672204e-08 1.0901632e-07 -8.9263596e-09 -6.2073349e-08 -17.792724 0 Loop time of 1.49052 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7922003304 -17.7927244771 -17.7927244771 Force two-norm initial, final = 0.125285 3.87644e-08 Force max component initial, final = 0.122576 7.50376e-09 Final line search alpha, max atom move = 0.5 3.75188e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3977 | 1.3977 | 1.3977 | 0.0 | 93.77 Neigh | 0.016572 | 0.016572 | 0.016572 | 0.0 | 1.11 Comm | 0.018333 | 0.018333 | 0.018333 | 0.0 | 1.23 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00073338 | 0.00073338 | 0.00073338 | 0.0 | 0.05 Other | | 0.057 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 402940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402940 -17.786914 -17.786914 7.3609998 -2.3295352 1.4056668 23.006868 -17.786914 0 403000 -17.787236 -17.787236 -0.29939854 -1.0396462 -0.39485567 0.53630627 -17.787236 0 403100 -17.787251 -17.787251 0.54392874 0.67938551 0.53411774 0.41828298 -17.787251 0 403200 -17.787252 -17.787252 -0.016526021 -0.00019121532 -0.051976801 0.0025899525 -17.787252 0 403300 -17.787252 -17.787252 -0.005523965 -0.0066340238 -0.0050201344 -0.0049177369 -17.787252 0 403400 -17.787252 -17.787252 -0.00091634384 -0.00063708559 0.0013649137 -0.0034768596 -17.787252 0 403500 -17.787252 -17.787252 0.00022729018 7.0596632e-05 0.00043307874 0.00017819517 -17.787252 0 403600 -17.787252 -17.787252 2.66124e-06 -7.881664e-07 4.4761202e-06 4.2957662e-06 -17.787252 0 403651 -17.787252 -17.787252 1.8861358e-09 5.8423684e-07 -2.1016778e-07 -3.6841065e-07 -17.787252 0 Loop time of 1.46742 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.7869141608 -17.7872520155 -17.7872520155 Force two-norm initial, final = 0.100149 5.62014e-09 Force max component initial, final = 0.0979691 2.48859e-09 Final line search alpha, max atom move = 0.5 1.2443e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3783 | 1.3783 | 1.3783 | 0.0 | 93.93 Neigh | 0.01289 | 0.01289 | 0.01289 | 0.0 | 0.88 Comm | 0.018445 | 0.018445 | 0.018445 | 0.0 | 1.26 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00085044 | 0.00085044 | 0.00085044 | 0.0 | 0.06 Other | | 0.05681 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 34 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403651 -17.782997 -17.782997 4.7030359 -2.3757123 0.47658391 16.008236 -17.782997 0 403700 -17.783154 -17.783154 0.24577102 0.60284809 0.11937012 0.01509484 -17.783154 0 403800 -17.783172 -17.783172 -0.14676529 0.043932114 -0.004906209 -0.47932177 -17.783172 0 403900 -17.783173 -17.783173 0.12645028 0.086498543 0.079133998 0.21371829 -17.783173 0 404000 -17.783174 -17.783174 -0.060605569 -0.092170349 -0.082254812 -0.0073915446 -17.783174 0 404100 -17.783174 -17.783174 -0.03414358 -0.051539186 -0.065001675 0.014110121 -17.783174 0 404200 -17.783174 -17.783174 0.00067260083 -0.00059248281 0.001977271 0.00063301426 -17.783174 0 404300 -17.783174 -17.783174 -6.762667e-06 9.1970629e-06 -4.3258865e-05 1.3773802e-05 -17.783174 0 404347 -17.783174 -17.783174 5.4227062e-05 4.3224141e-06 4.3532061e-05 0.00011482671 -17.783174 0 Loop time of 1.40659 on 1 procs for 696 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7829972161 -17.7831739 -17.7831739 Force two-norm initial, final = 0.0700943 5.239e-07 Force max component initial, final = 0.0681859 4.89089e-07 Final line search alpha, max atom move = 1 4.89089e-07 Iterations, force evaluations = 696 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3232 | 1.3232 | 1.3232 | 0.0 | 94.07 Neigh | 0.0090842 | 0.0090842 | 0.0090842 | 0.0 | 0.65 Comm | 0.017773 | 0.017773 | 0.017773 | 0.0 | 1.26 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.0008781 | 0.0008781 | 0.0008781 | 0.0 | 0.06 Other | | 0.05546 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 404347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404347 -17.780398 -17.780398 3.5990879 -1.2110791 0.65923635 11.349106 -17.780398 0 404400 -17.78048 -17.78048 0.041269863 0.4704941 -0.69846945 0.35178494 -17.78048 0 404500 -17.780482 -17.780482 0.0015889269 -0.019841861 0.035388394 -0.010779752 -17.780482 0 404600 -17.780482 -17.780482 0.0034301332 0.078900493 -0.011938144 -0.056671949 -17.780482 0 404700 -17.780482 -17.780482 0.028098375 0.046266513 0.027236164 0.010792449 -17.780482 0 404800 -17.780483 -17.780483 0.0005779143 -0.0008947557 0.00046910595 0.0021593926 -17.780483 0 404900 -17.780483 -17.780483 -0.00057128396 -0.00048015224 -0.0014714401 0.00023774047 -17.780483 0 405000 -17.780483 -17.780483 -0.00070001596 -0.0008462422 -0.00038957257 -0.00086423311 -17.780483 0 405053 -17.780483 -17.780483 3.6453643e-08 -1.7970448e-06 1.0919048e-06 8.14501e-07 -17.780483 0 Loop time of 1.48446 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7803980034 -17.7804825054 -17.7804825054 Force two-norm initial, final = 0.0494293 5.33228e-07 Force max component initial, final = 0.0483497 1.30869e-07 Final line search alpha, max atom move = 0.5 6.54345e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4019 | 1.4019 | 1.4019 | 0.0 | 94.44 Neigh | 0.004004 | 0.004004 | 0.004004 | 0.0 | 0.27 Comm | 0.018524 | 0.018524 | 0.018524 | 0.0 | 1.25 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.06 Other | | 0.05896 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 405053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405053 -17.779097 -17.779097 1.8026975 -0.60046291 0.32018646 5.6883689 -17.779097 0 405100 -17.779117 -17.779117 0.055639008 -0.15475836 -0.28546462 0.60714 -17.779117 0 405200 -17.779119 -17.779119 0.012588042 0.006549219 -0.0013989433 0.032613849 -17.779119 0 405300 -17.779119 -17.779119 0.0025389923 0.0011274212 -0.00010647975 0.0065960355 -17.779119 0 405393 -17.779119 -17.779119 0.00020173665 0.00017104641 0.00020781499 0.00022634854 -17.779119 0 Loop time of 0.699439 on 1 procs for 340 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7790969559 -17.7791185277 -17.7791185277 Force two-norm initial, final = 0.0247704 1.52788e-06 Force max component initial, final = 0.0242371 9.6443e-07 Final line search alpha, max atom move = 1 9.6443e-07 Iterations, force evaluations = 340 679 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65874 | 0.65874 | 0.65874 | 0.0 | 94.18 Neigh | 0.0035751 | 0.0035751 | 0.0035751 | 0.0 | 0.51 Comm | 0.0087969 | 0.0087969 | 0.0087969 | 0.0 | 1.26 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.06 Other | | 0.02787 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 405393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405393 -17.779074 -17.779074 -0.69169084 -0.018576918 -1.0994311 -0.95706446 -17.779074 0 405400 -17.779074 -17.779074 0.010277473 0.035361742 -0.035531813 0.03100249 -17.779074 0 405500 -17.779074 -17.779074 0.00483436 0.013040818 0.0076299773 -0.006167715 -17.779074 0 405600 -17.779074 -17.779074 0.00012357448 0.00053276408 -0.00056787898 0.00040583835 -17.779074 0 405700 -17.779074 -17.779074 9.3979183e-06 1.2829261e-05 3.7299133e-06 1.163458e-05 -17.779074 0 405758 -17.779074 -17.779074 -3.0617793e-07 -4.8575154e-07 -3.5084195e-07 -8.19403e-08 -17.779074 0 Loop time of 0.749733 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.7790738527 -17.7790741339 -17.7790741339 Force two-norm initial, final = 0.0062164 1.51542e-08 Force max component initial, final = 0.00468481 3.56487e-09 Final line search alpha, max atom move = 0.5 1.78243e-09 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70975 | 0.70975 | 0.70975 | 0.0 | 94.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092847 | 0.0092847 | 0.0092847 | 0.0 | 1.24 Output | 7.8678e-05 | 7.8678e-05 | 7.8678e-05 | 0.0 | 0.01 Modify | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.06 Other | | 0.03016 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405758 -17.780335 -17.780335 -1.6485759 0.60590556 -0.3357863 -5.215847 -17.780335 0 405800 -17.780352 -17.780352 -0.0092577823 -0.0347894 0.015529091 -0.0085130377 -17.780352 0 405900 -17.780353 -17.780353 0.0045619898 0.0093339604 -0.00033302526 0.0046850342 -17.780353 0 406000 -17.780353 -17.780353 0.021190187 0.040528074 -0.0090121233 0.032054609 -17.780353 0 406100 -17.780353 -17.780353 0.011603926 0.0048766302 0.0092145106 0.020720637 -17.780353 0 406140 -17.780353 -17.780353 0.00036460328 0.00086183346 0.00056763231 -0.00033565592 -17.780353 0 Loop time of 0.841754 on 1 procs for 382 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 = -17.7803345864 -17.7803533033 -17.7803533033 Force two-norm initial, final = 0.0227482 5.0608e-06 Force max component initial, final = 0.0222249 3.67203e-06 Final line search alpha, max atom move = 1 3.67203e-06 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79429 | 0.79429 | 0.79429 | 0.0 | 94.36 Neigh | 0.002425 | 0.002425 | 0.002425 | 0.0 | 0.29 Comm | 0.010923 | 0.010923 | 0.010923 | 0.0 | 1.30 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00055051 | 0.00055051 | 0.00055051 | 0.0 | 0.07 Other | | 0.03346 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 406140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406140 -17.782884 -17.782884 -3.3108622 1.1604027 -0.6434574 -10.449532 -17.782884 0 406200 -17.782959 -17.782959 1.1226162 2.1335767 0.79452087 0.4397511 -17.782959 0 406300 -17.78296 -17.78296 -0.068826839 -0.059926778 -0.065126166 -0.081427573 -17.78296 0 406400 -17.78296 -17.78296 -0.024581575 -0.028141452 -0.024548649 -0.021054624 -17.78296 0 406500 -17.782961 -17.782961 -0.023110855 -0.030748373 -0.040435765 0.0018515722 -17.782961 0 406600 -17.782961 -17.782961 0.00075583125 0.00026913917 0.0014892602 0.00050909439 -17.782961 0 406672 -17.782961 -17.782961 0.00022087704 0.0022120167 -0.0008734124 -0.00067597313 -17.782961 0 Loop time of 1.10896 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 = -17.7828838159 -17.7829605055 -17.7829605055 Force two-norm initial, final = 0.0455416 1.05937e-05 Force max component initial, final = 0.0445228 9.42343e-06 Final line search alpha, max atom move = 1 9.42343e-06 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0464 | 1.0464 | 1.0464 | 0.0 | 94.36 Neigh | 0.0040474 | 0.0040474 | 0.0040474 | 0.0 | 0.36 Comm | 0.014418 | 0.014418 | 0.014418 | 0.0 | 1.30 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00071549 | 0.00071549 | 0.00071549 | 0.0 | 0.06 Other | | 0.0433 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 406672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406672 -17.786747 -17.786747 -4.938729 1.6620017 -0.94764164 -15.530547 -17.786747 0 406700 -17.786902 -17.786902 -0.10993311 -0.6999459 0.26607521 0.10407135 -17.786902 0 406800 -17.786918 -17.786918 -0.073557998 0.015239638 -0.12689357 -0.10902006 -17.786918 0 406900 -17.786919 -17.786919 -0.047388805 0.07336716 -0.11667502 -0.098858558 -17.786919 0 407000 -17.786919 -17.786919 -0.03113082 -0.094323237 -0.025003737 0.025934513 -17.786919 0 407100 -17.786919 -17.786919 -0.01057065 -0.0096093942 -0.010603257 -0.011499299 -17.786919 0 407200 -17.786919 -17.786919 -0.027914051 -0.010656833 -0.032988311 -0.040097008 -17.786919 0 407300 -17.786919 -17.786919 -0.0036994812 -0.0031763749 -0.0014166605 -0.0065054083 -17.786919 0 407400 -17.78692 -17.78692 8.317021e-05 -5.9213995e-05 -0.00013486951 0.00044359414 -17.78692 0 407500 -17.78692 -17.78692 -0.00038231576 -0.00037813675 -0.00079182256 2.301204e-05 -17.78692 0 407600 -17.78692 -17.78692 0.00024357611 0.00024098387 0.00016947703 0.00032026743 -17.78692 0 407700 -17.78692 -17.78692 -0.00018546992 7.1007791e-05 -0.00015143958 -0.00047597796 -17.78692 0 407729 -17.78692 -17.78692 -8.9941939e-08 -2.191409e-06 2.8594673e-06 -9.3788409e-07 -17.78692 0 Loop time of 2.16311 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.786746648 -17.7869195007 -17.7869195007 Force two-norm initial, final = 0.0676535 2.16831e-07 Force max component initial, final = 0.0661627 5.19256e-08 Final line search alpha, max atom move = 0.5 2.59628e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0348 | 2.0348 | 2.0348 | 0.0 | 94.07 Neigh | 0.012896 | 0.012896 | 0.012896 | 0.0 | 0.60 Comm | 0.028912 | 0.028912 | 0.028912 | 0.0 | 1.34 Output | 0.00024438 | 0.00024438 | 0.00024438 | 0.0 | 0.01 Modify | 0.0013444 | 0.0013444 | 0.0013444 | 0.0 | 0.06 Other | | 0.08494 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 407729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407729 -17.79195 -17.79195 -6.5258834 2.087967 -1.2432584 -20.422359 -17.79195 0 407800 -17.792247 -17.792247 -0.65573723 -0.5511379 0.029496955 -1.4455708 -17.792247 0 407900 -17.792256 -17.792256 0.0064918382 0.0090732558 0.00093976198 0.0094624969 -17.792256 0 408000 -17.792256 -17.792256 0.006520317 0.082941871 -0.010738771 -0.052642148 -17.792256 0 408100 -17.792256 -17.792256 -0.00096676764 3.559785e-05 -0.0017184407 -0.0012174601 -17.792256 0 408200 -17.792256 -17.792256 -1.1960451e-05 -2.4945077e-05 -7.828663e-06 -3.1076126e-06 -17.792256 0 408300 -17.792256 -17.792256 -1.757267e-06 -1.1325556e-06 -1.9048426e-06 -2.2344029e-06 -17.792256 0 408360 -17.792256 -17.792256 -5.447591e-08 -9.492508e-08 -5.0165915e-08 -1.8336735e-08 -17.792256 0 Loop time of 1.37526 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 = -17.7919502334 -17.79225561 -17.79225561 Force two-norm initial, final = 0.0889158 5.97512e-10 Force max component initial, final = 0.0869848 4.04192e-10 Final line search alpha, max atom move = 1 4.04192e-10 Iterations, force evaluations = 631 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2853 | 1.2853 | 1.2853 | 0.0 | 93.46 Neigh | 0.016389 | 0.016389 | 0.016389 | 0.0 | 1.19 Comm | 0.018838 | 0.018838 | 0.018838 | 0.0 | 1.37 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00090384 | 0.00090384 | 0.00090384 | 0.0 | 0.07 Other | | 0.05373 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 38 Dangerous builds = 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 : 408360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408360 -17.798577 -17.798577 -7.3321522 3.3470996 -1.3468989 -23.996657 -17.798577 0 408400 -17.798999 -17.798999 -2.4538481 -5.6465929 -6.6124846 4.8975331 -17.798999 0 408500 -17.799025 -17.799025 0.099370284 0.16349228 -0.46793317 0.60255174 -17.799025 0 408600 -17.799025 -17.799025 -0.053356685 0.011000872 -0.015600829 -0.1554701 -17.799025 0 408700 -17.799026 -17.799026 -0.030539905 -0.076665254 0.00543719 -0.020391651 -17.799026 0 408800 -17.799026 -17.799026 0.0061842276 -0.049088656 0.043994731 0.023646608 -17.799026 0 408900 -17.799026 -17.799026 -0.013263965 -0.016530027 -0.011023975 -0.012237891 -17.799026 0 409000 -17.799026 -17.799026 0.003150561 0.0027136256 -0.00036212538 0.0071001827 -17.799026 0 409100 -17.799026 -17.799026 -0.0021482177 -0.0057961391 -0.0029103868 0.0022618729 -17.799026 0 409200 -17.799026 -17.799026 0.00054294232 0.00055372767 0.00060823946 0.00046685983 -17.799026 0 409300 -17.799026 -17.799026 -0.0010418394 -0.00054111477 -0.0012645426 -0.0013198609 -17.799026 0 409400 -17.799026 -17.799026 5.9375158e-05 4.0555934e-05 5.0752802e-05 8.681674e-05 -17.799026 0 409417 -17.799026 -17.799026 -5.9989465e-08 -1.817066e-07 1.5592868e-08 -1.3854666e-08 -17.799026 0 Loop time of 2.25346 on 1 procs for 1057 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7985765106 -17.7990257362 -17.7990257362 Force two-norm initial, final = 0.104994 6.22929e-08 Force max component initial, final = 0.102181 1.07029e-08 Final line search alpha, max atom move = 0.5 5.35146e-09 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1213 | 2.1213 | 2.1213 | 0.0 | 94.13 Neigh | 0.012861 | 0.012861 | 0.012861 | 0.0 | 0.57 Comm | 0.029615 | 0.029615 | 0.029615 | 0.0 | 1.31 Output | 0.00023389 | 0.00023389 | 0.00023389 | 0.0 | 0.01 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.06 Other | | 0.08812 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 409417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409417 -17.80652 -17.80652 -9.1056002 3.2817885 -1.5283206 -29.070269 -17.80652 0 409500 -17.807162 -17.807162 0.83191138 0.020501484 0.083168129 2.3920645 -17.807162 0 409600 -17.807167 -17.807167 0.07029551 0.18171359 -0.026332004 0.055504939 -17.807167 0 409700 -17.807167 -17.807167 0.049548859 -0.055176973 0.10884119 0.094982363 -17.807167 0 409800 -17.807167 -17.807167 -0.002590427 -0.0027710853 -0.0044903003 -0.00050989525 -17.807167 0 409900 -17.807167 -17.807167 0.00091533555 -0.00020988214 0.0011410192 0.0018148695 -17.807167 0 409978 -17.807167 -17.807167 6.0512739e-05 0.00014182598 -3.5897658e-05 7.5609891e-05 -17.807167 0 Loop time of 1.22059 on 1 procs for 561 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8065198103 -17.8071669238 -17.8071669238 Force two-norm initial, final = 0.126628 8.2517e-07 Force max component initial, final = 0.123747 6.03457e-07 Final line search alpha, max atom move = 1 6.03457e-07 Iterations, force evaluations = 561 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.14 | 1.14 | 1.14 | 0.0 | 93.40 Neigh | 0.015253 | 0.015253 | 0.015253 | 0.0 | 1.25 Comm | 0.016652 | 0.016652 | 0.016652 | 0.0 | 1.36 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.06 Other | | 0.04787 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 409978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409978 -17.815732 -17.815732 -11.817646 1.071292 -2.6381303 -33.886101 -17.815732 0 410000 -17.816487 -17.816487 -9.5575972 -3.7358319 -9.590469 -15.346491 -17.816487 0 410100 -17.816599 -17.816599 0.056393237 -0.00050296735 0.33211433 -0.16243165 -17.816599 0 410200 -17.816603 -17.816603 -0.0089454823 -0.014151008 -0.050099915 0.037414476 -17.816603 0 410300 -17.816603 -17.816603 -0.0029518562 -0.025795595 0.021513433 -0.0045734057 -17.816603 0 410400 -17.816603 -17.816603 0.003609334 0.0042042965 0.0034246707 0.0031990348 -17.816603 0 410500 -17.816603 -17.816603 0.00010979903 0.00098292294 -0.00034035815 -0.00031316769 -17.816603 0 410600 -17.816603 -17.816603 7.4876102e-05 0.00068970193 0.00061570566 -0.0010807793 -17.816603 0 410684 -17.816603 -17.816603 -2.0643847e-07 7.4824621e-07 -3.0096056e-07 -1.0666011e-06 -17.816603 0 Loop time of 1.57026 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.815732033 -17.8166032992 -17.8166032992 Force two-norm initial, final = 0.146895 3.02347e-07 Force max component initial, final = 0.144193 9.06851e-08 Final line search alpha, max atom move = 0.5 4.53426e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4658 | 1.4658 | 1.4658 | 0.0 | 93.34 Neigh | 0.020566 | 0.020566 | 0.020566 | 0.0 | 1.31 Comm | 0.020698 | 0.020698 | 0.020698 | 0.0 | 1.32 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00098515 | 0.00098515 | 0.00098515 | 0.0 | 0.06 Other | | 0.06211 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 410684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410684 -17.826072 -17.826072 -11.60428 2.4197181 -2.1872273 -35.04533 -17.826072 0 410700 -17.826869 -17.826869 -2.10312 3.173929 3.1745529 -12.657842 -17.826869 0 410800 -17.827043 -17.827043 -0.44527365 -0.86162865 -0.55945428 0.085261987 -17.827043 0 410900 -17.827047 -17.827047 -0.12278576 0.20479742 -0.20913243 -0.36402227 -17.827047 0 411000 -17.827048 -17.827048 0.11753076 0.14092043 0.32272101 -0.11104914 -17.827048 0 411100 -17.82705 -17.82705 -0.026289391 -0.028708298 -0.022050413 -0.028109462 -17.82705 0 411200 -17.82705 -17.82705 0.0051808456 0.0024383672 0.0044296855 0.0086744842 -17.82705 0 411300 -17.82705 -17.82705 0.0019912949 0.0057978328 0.0047791353 -0.0046030833 -17.82705 0 411400 -17.82705 -17.82705 -0.00029694509 -5.5118607e-05 -0.00070826036 -0.00012745629 -17.82705 0 411500 -17.82705 -17.82705 -1.4673115e-05 -0.00019153298 6.8307048e-05 7.9206587e-05 -17.82705 0 411572 -17.82705 -17.82705 -7.309378e-05 -0.00011161507 1.6690627e-05 -0.0001243569 -17.82705 0 Loop time of 1.83962 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8260722804 -17.8270499588 -17.8270499588 Force two-norm initial, final = 0.152128 7.57948e-07 Force max component initial, final = 0.149056 5.28939e-07 Final line search alpha, max atom move = 1 5.28939e-07 Iterations, force evaluations = 888 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7139 | 1.7139 | 1.7139 | 0.0 | 93.17 Neigh | 0.025711 | 0.025711 | 0.025711 | 0.0 | 1.40 Comm | 0.025098 | 0.025098 | 0.025098 | 0.0 | 1.36 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0011752 | 0.0011752 | 0.0011752 | 0.0 | 0.06 Other | | 0.07351 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 411572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411572 -17.836815 -17.836815 -11.800122 1.9604245 -2.1259734 -35.234817 -17.836815 0 411600 -17.837735 -17.837735 0.4391982 0.51854445 0.02970037 0.7693498 -17.837735 0 411700 -17.837818 -17.837818 -0.044877025 0.068938309 0.67094609 -0.87451548 -17.837818 0 411800 -17.837819 -17.837819 -0.0025322676 0.0017607326 0.014466723 -0.023824259 -17.837819 0 411900 -17.837819 -17.837819 -0.0090510728 -0.039479288 -0.0068147427 0.019140812 -17.837819 0 412000 -17.837819 -17.837819 -0.0018457468 -0.001713617 -0.0024975428 -0.0013260807 -17.837819 0 412100 -17.837819 -17.837819 0.00049295414 0.00039092218 0.00060285717 0.00048508307 -17.837819 0 412200 -17.837819 -17.837819 -8.2724142e-05 -0.00010819627 -7.4830527e-05 -6.5145634e-05 -17.837819 0 412278 -17.837819 -17.837819 -6.3572013e-09 6.720394e-10 1.736954e-08 -3.7113184e-08 -17.837819 0 Loop time of 1.44536 on 1 procs for 706 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8368154566 -17.8378192051 -17.8378192051 Force two-norm initial, final = 0.152803 5.81566e-09 Force max component initial, final = 0.149793 9.55806e-10 Final line search alpha, max atom move = 0.5 4.77903e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3529 | 1.3529 | 1.3529 | 0.0 | 93.60 Neigh | 0.015661 | 0.015661 | 0.015661 | 0.0 | 1.08 Comm | 0.0188 | 0.0188 | 0.0188 | 0.0 | 1.30 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00086069 | 0.00086069 | 0.00086069 | 0.0 | 0.06 Other | | 0.05698 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 412278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412278 -17.847007 -17.847007 -10.938263 1.426098 -1.9418672 -32.29902 -17.847007 0 412300 -17.847742 -17.847742 -6.6588612 -11.165147 0.73096639 -9.5424034 -17.847742 0 412400 -17.847855 -17.847855 -0.026354774 -0.053778157 -0.049837149 0.024550984 -17.847855 0 412500 -17.847856 -17.847856 0.013770211 -0.097726291 -0.020358028 0.15939495 -17.847856 0 412600 -17.847856 -17.847856 0.00028661465 -0.0059597268 0.0059603361 0.00085923464 -17.847856 0 412700 -17.847856 -17.847856 0.0008258164 -7.6017995e-05 0.0019090853 0.00064438188 -17.847856 0 412800 -17.847856 -17.847856 -1.1003393e-05 -2.8462489e-05 1.4169788e-05 -1.8717477e-05 -17.847856 0 412900 -17.847856 -17.847856 -2.270749e-05 -5.2330306e-05 -7.9357949e-05 6.3565785e-05 -17.847856 0 412974 -17.847856 -17.847856 -1.7134352e-06 -5.0526864e-06 -2.8691674e-06 2.7815482e-06 -17.847856 0 Loop time of 1.45283 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 = -17.8470068896 -17.847856075 -17.847856075 Force two-norm initial, final = 0.139985 2.95999e-08 Force max component initial, final = 0.13725 2.14593e-08 Final line search alpha, max atom move = 1 2.14593e-08 Iterations, force evaluations = 696 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3541 | 1.3541 | 1.3541 | 0.0 | 93.20 Neigh | 0.021918 | 0.021918 | 0.021918 | 0.0 | 1.51 Comm | 0.019054 | 0.019054 | 0.019054 | 0.0 | 1.31 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.00089884 | 0.00089884 | 0.00089884 | 0.0 | 0.06 Other | | 0.05674 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 412974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 412974 -17.855199 -17.855199 -9.3450253 -0.64647267 -2.0783442 -25.310259 -17.855199 0 413000 -17.855666 -17.855666 -0.63042254 0.76905775 -0.95549924 -1.7048261 -17.855666 0 413100 -17.855715 -17.855715 -0.095436139 -0.37411644 -0.20675071 0.29455874 -17.855715 0 413200 -17.855715 -17.855715 0.017934058 0.02170868 0.0091565466 0.022936947 -17.855715 0 413300 -17.855715 -17.855715 0.0028593775 0.0066986897 0.008090885 -0.0062114421 -17.855715 0 413400 -17.855715 -17.855715 -0.0016012973 -0.0029301585 -0.0056435012 0.0037697678 -17.855715 0 413500 -17.855715 -17.855715 -0.0013095986 -0.0015565099 -0.0023573232 -1.4962673e-05 -17.855715 0 413590 -17.855715 -17.855715 3.2597125e-06 -1.7199518e-05 -4.9631375e-06 3.1941793e-05 -17.855715 0 Loop time of 1.27089 on 1 procs for 616 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8551989559 -17.8557150196 -17.8557150196 Force two-norm initial, final = 0.109785 1.93245e-07 Force max component initial, final = 0.10751 1.35684e-07 Final line search alpha, max atom move = 1 1.35684e-07 Iterations, force evaluations = 616 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1844 | 1.1844 | 1.1844 | 0.0 | 93.20 Neigh | 0.018408 | 0.018408 | 0.018408 | 0.0 | 1.45 Comm | 0.016813 | 0.016813 | 0.016813 | 0.0 | 1.32 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.0007751 | 0.0007751 | 0.0007751 | 0.0 | 0.06 Other | | 0.05033 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 413590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413590 -17.859609 -17.859609 -4.5086984 -0.81272853 0.17957144 -12.892938 -17.859609 0 413600 -17.859704 -17.859704 4.9568775 8.1255286 9.6947739 -2.9496702 -17.859704 0 413700 -17.859738 -17.859738 0.12413194 0.16681153 0.11802962 0.087554665 -17.859738 0 413800 -17.859738 -17.859738 0.03128042 -0.056862381 0.052682253 0.098021389 -17.859738 0 413900 -17.859739 -17.859739 -0.14004249 -0.14072811 -0.069811973 -0.2095874 -17.859739 0 414000 -17.859739 -17.859739 -0.016384716 -0.019588217 -0.010477891 -0.01908804 -17.859739 0 414100 -17.859739 -17.859739 -0.0017325915 -0.0030610775 -0.0012593701 -0.00087732681 -17.859739 0 414200 -17.859739 -17.859739 -1.4367533e-05 -6.5276276e-05 4.4863281e-06 1.7687349e-05 -17.859739 0 414248 -17.859739 -17.859739 -9.2010461e-06 -3.3141481e-05 -1.7907926e-05 2.3446268e-05 -17.859739 0 Loop time of 1.4266 on 1 procs for 658 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8596087354 -17.8597387475 -17.8597387475 Force two-norm initial, final = 0.0558355 1.88638e-07 Force max component initial, final = 0.0547475 1.40703e-07 Final line search alpha, max atom move = 1 1.40703e-07 Iterations, force evaluations = 658 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3386 | 1.3386 | 1.3386 | 0.0 | 93.83 Neigh | 0.01272 | 0.01272 | 0.01272 | 0.0 | 0.89 Comm | 0.018234 | 0.018234 | 0.018234 | 0.0 | 1.28 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.06 Other | | 0.05607 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 414248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414248 -17.859038 -17.859038 1.2016045 -1.0378724 1.8157405 2.8269455 -17.859038 0 414300 -17.859044 -17.859044 -0.022541521 -0.0036854368 -0.023799939 -0.040139188 -17.859044 0 414400 -17.859044 -17.859044 -0.0094539662 -0.0096720238 -0.0074244133 -0.011265462 -17.859044 0 414500 -17.859044 -17.859044 -0.0025394455 -0.0012245726 -0.0031635537 -0.0032302103 -17.859044 0 414600 -17.859044 -17.859044 0.00035711718 0.00010323083 0.0008973777 7.0742994e-05 -17.859044 0 414700 -17.859044 -17.859044 -0.00047122931 -0.00057555813 -0.00053043479 -0.000307695 -17.859044 0 414793 -17.859044 -17.859044 0.00022988661 0.00018497123 0.00025247751 0.00025221108 -17.859044 0 Loop time of 1.11975 on 1 procs for 545 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8590379635 -17.8590443294 -17.8590443294 Force two-norm initial, final = 0.0151097 1.75598e-06 Force max component initial, final = 0.0120023 1.07194e-06 Final line search alpha, max atom move = 1 1.07194e-06 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0592 | 1.0592 | 1.0592 | 0.0 | 94.59 Neigh | 0.0026205 | 0.0026205 | 0.0026205 | 0.0 | 0.23 Comm | 0.013495 | 0.013495 | 0.013495 | 0.0 | 1.21 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.06 Other | | 0.04369 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 414793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414793 -17.853786 -17.853786 6.1160161 -2.909035 3.1328077 18.124276 -17.853786 0 414800 -17.853948 -17.853948 1.2397573 -0.50332762 1.251639 2.9709607 -17.853948 0 414900 -17.854017 -17.854017 -0.22217131 -0.066882671 -0.17118719 -0.42844406 -17.854017 0 415000 -17.85402 -17.85402 -0.077335352 0.075466218 -0.13949232 -0.16797995 -17.85402 0 415100 -17.854021 -17.854021 -0.10256179 -0.089021633 -0.2242848 0.0056210532 -17.854021 0 415200 -17.854023 -17.854023 0.038972612 0.061507494 0.090899196 -0.035488855 -17.854023 0 415300 -17.854023 -17.854023 0.0070602191 -0.013466733 0.017125808 0.017521583 -17.854023 0 415400 -17.854023 -17.854023 0.0050050561 0.013234328 -0.0059141094 0.0076949493 -17.854023 0 415500 -17.854023 -17.854023 -0.0012251651 -0.01101406 0.011713745 -0.004375181 -17.854023 0 415600 -17.854023 -17.854023 -9.87061e-05 -9.7255318e-05 -0.00010547866 -9.3384318e-05 -17.854023 0 415602 -17.854023 -17.854023 3.5099223e-05 2.5084603e-05 2.7499118e-05 5.2713948e-05 -17.854023 0 Loop time of 1.69614 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 = -17.853786165 -17.8540227068 -17.8540227068 Force two-norm initial, final = 0.0804237 3.07219e-07 Force max component initial, final = 0.0769529 2.23804e-07 Final line search alpha, max atom move = 1 2.23804e-07 Iterations, force evaluations = 809 1615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5978 | 1.5978 | 1.5978 | 0.0 | 94.20 Neigh | 0.0081816 | 0.0081816 | 0.0081816 | 0.0 | 0.48 Comm | 0.021467 | 0.021467 | 0.021467 | 0.0 | 1.27 Output | 0.00021553 | 0.00021553 | 0.00021553 | 0.0 | 0.01 Modify | 0.001137 | 0.001137 | 0.001137 | 0.0 | 0.07 Other | | 0.0673 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 415602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415602 -17.84539 -17.84539 10.063043 -3.6155194 4.0899511 29.714696 -17.84539 0 415700 -17.845986 -17.845986 0.10472995 0.12963941 0.20839279 -0.023842345 -17.845986 0 415800 -17.845988 -17.845988 0.088057028 0.024638657 0.078651034 0.16088139 -17.845988 0 415900 -17.845989 -17.845989 0.10889367 0.074444689 -0.0049277656 0.25716409 -17.845989 0 416000 -17.845993 -17.845993 0.011590958 0.01243087 0.023132164 -0.00079015998 -17.845993 0 416100 -17.845993 -17.845993 0.023737246 -0.055621752 0.041351052 0.085482437 -17.845993 0 416200 -17.845993 -17.845993 0.0026029184 0.0032045548 0.00030752688 0.0042966737 -17.845993 0 416300 -17.845993 -17.845993 0.00040586507 0.00037078037 0.00012045122 0.00072636362 -17.845993 0 416400 -17.845993 -17.845993 -4.6219565e-05 -8.0434459e-05 -8.3775338e-05 2.5551101e-05 -17.845993 0 416500 -17.845993 -17.845993 1.1277795e-06 -9.0269813e-05 -7.2454702e-05 0.00016610785 -17.845993 0 416570 -17.845993 -17.845993 -1.0014472e-05 -5.1473549e-06 -9.2679179e-06 -1.5628142e-05 -17.845993 0 Loop time of 2.05677 on 1 procs for 968 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8453897768 -17.845993305 -17.845993305 Force two-norm initial, final = 0.13052 8.03391e-08 Force max component initial, final = 0.126188 6.63626e-08 Final line search alpha, max atom move = 1 6.63626e-08 Iterations, force evaluations = 968 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9317 | 1.9317 | 1.9317 | 0.0 | 93.92 Neigh | 0.014805 | 0.014805 | 0.014805 | 0.0 | 0.72 Comm | 0.026149 | 0.026149 | 0.026149 | 0.0 | 1.27 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.0012169 | 0.0012169 | 0.0012169 | 0.0 | 0.06 Other | | 0.08274 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 416570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416570 -17.83569 -17.83569 12.47531 -3.0392434 4.4579063 36.007266 -17.83569 0 416600 -17.836467 -17.836467 0.25679853 0.08354538 0.36556656 0.32128365 -17.836467 0 416700 -17.836543 -17.836543 0.0025662585 0.0021883651 0.0065556733 -0.0010452628 -17.836543 0 416800 -17.836543 -17.836543 0.00069751858 0.0024483455 0.0040086367 -0.0043644265 -17.836543 0 416900 -17.836543 -17.836543 0.01285435 0.022880061 0.0072796007 0.0084033874 -17.836543 0 417000 -17.836543 -17.836543 0.0077719574 -0.0052964504 0.027933962 0.00067836066 -17.836543 0 417100 -17.836543 -17.836543 9.562475e-05 -0.00026085722 0.00024580522 0.00030192625 -17.836543 0 417200 -17.836543 -17.836543 -0.00027108477 -0.00011335241 -0.00034164348 -0.00035825843 -17.836543 0 417300 -17.836543 -17.836543 -2.381833e-05 9.7292142e-05 -2.5168394e-05 -0.00014357874 -17.836543 0 417304 -17.836543 -17.836543 2.0139603e-06 -2.6304829e-06 9.8030703e-06 -1.1307066e-06 -17.836543 0 Loop time of 1.50854 on 1 procs for 734 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8356896515 -17.8365434518 -17.8365434518 Force two-norm initial, final = 0.157317 6.74519e-08 Force max component initial, final = 0.152957 4.16562e-08 Final line search alpha, max atom move = 0.5 2.08281e-08 Iterations, force evaluations = 734 1465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4097 | 1.4097 | 1.4097 | 0.0 | 93.45 Neigh | 0.017188 | 0.017188 | 0.017188 | 0.0 | 1.14 Comm | 0.020161 | 0.020161 | 0.020161 | 0.0 | 1.34 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00094342 | 0.00094342 | 0.00094342 | 0.0 | 0.06 Other | | 0.06035 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 417304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417304 -17.83029 -17.83029 7.454834 1.6905973 -1.1173351 21.79124 -17.83029 0 417400 -17.830609 -17.830609 -0.11693729 -0.1395883 0.023477178 -0.23470076 -17.830609 0 417500 -17.830612 -17.830612 0.0055255173 0.00081268676 0.0038658179 0.011898047 -17.830612 0 417600 -17.830612 -17.830612 0.032654673 0.047299583 0.019494626 0.031169811 -17.830612 0 417700 -17.830612 -17.830612 0.003453836 0.0050403775 0.0013366304 0.0039845002 -17.830612 0 417800 -17.830612 -17.830612 -0.00016375049 -0.0032004116 0.00096123658 0.0017479235 -17.830612 0 417900 -17.830612 -17.830612 -0.00058907675 -0.0003404365 -0.00080940708 -0.00061738667 -17.830612 0 418000 -17.830612 -17.830612 8.6173153e-07 5.5643762e-06 3.4795934e-05 -3.7775115e-05 -17.830612 0 418028 -17.830612 -17.830612 2.2838496e-08 -9.3589601e-07 9.4764834e-07 5.6763157e-08 -17.830612 0 Loop time of 1.47988 on 1 procs for 724 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8302899198 -17.8306124583 -17.8306124583 Force two-norm initial, final = 0.094578 1.21242e-08 Force max component initial, final = 0.0926042 4.02823e-09 Final line search alpha, max atom move = 0.5 2.01412e-09 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3892 | 1.3892 | 1.3892 | 0.0 | 93.87 Neigh | 0.010533 | 0.010533 | 0.010533 | 0.0 | 0.71 Comm | 0.019351 | 0.019351 | 0.019351 | 0.0 | 1.31 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.07 Other | | 0.05962 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418028 -17.819822 -17.819822 12.920973 -3.6870247 3.5815525 38.868391 -17.819822 0 418100 -17.820759 -17.820759 1.3702148 -0.5560756 2.9142809 1.7524391 -17.820759 0 418200 -17.820783 -17.820783 -0.012207811 -0.017672609 -0.0089277711 -0.010023054 -17.820783 0 418300 -17.820783 -17.820783 -0.0011518107 0.0032383215 -0.0095698215 0.0028760678 -17.820783 0 418400 -17.820783 -17.820783 -0.00041194349 -0.0011761429 -0.0012106578 0.0011509702 -17.820783 0 418500 -17.820783 -17.820783 0.00073924514 0.0007984046 0.00079839381 0.000620937 -17.820783 0 418600 -17.820783 -17.820783 8.9773732e-06 2.3908921e-05 2.3533116e-05 -2.0509917e-05 -17.820783 0 418700 -17.820783 -17.820783 -3.5258433e-06 -3.5652334e-06 -3.6092261e-06 -3.4030705e-06 -17.820783 0 418732 -17.820783 -17.820783 -1.6260666e-08 -5.0775964e-08 -6.4634416e-08 6.6628381e-08 -17.820783 0 Loop time of 1.46296 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.8198215957 -17.8207828504 -17.8207828504 Force two-norm initial, final = 0.169423 1.90094e-09 Force max component initial, final = 0.165218 5.17337e-10 Final line search alpha, max atom move = 0.5 2.58669e-10 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3698 | 1.3698 | 1.3698 | 0.0 | 93.63 Neigh | 0.014442 | 0.014442 | 0.014442 | 0.0 | 0.99 Comm | 0.019017 | 0.019017 | 0.019017 | 0.0 | 1.30 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.06 Other | | 0.05861 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 418732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418732 -17.810967 -17.810967 12.245358 -3.1712909 3.7902004 36.117164 -17.810967 0 418800 -17.81177 -17.81177 -0.88873106 -2.3599739 0.88273671 -1.188956 -17.81177 0 418900 -17.811791 -17.811791 0.021683881 0.30745368 -0.31584068 0.073438647 -17.811791 0 419000 -17.811791 -17.811791 -0.0064655944 -0.0050936614 -0.0051660504 -0.0091370714 -17.811791 0 419100 -17.811792 -17.811792 -0.0018047089 0.00037107586 0.0023648451 -0.0081500477 -17.811792 0 419200 -17.811792 -17.811792 -0.0012173665 -0.0012668437 -0.0015124012 -0.00087285453 -17.811792 0 419300 -17.811792 -17.811792 -1.5007232e-05 -0.00013322063 -7.6215826e-05 0.00016441475 -17.811792 0 419381 -17.811792 -17.811792 2.612932e-05 8.7904471e-05 0.00014761305 -0.00015712956 -17.811792 0 Loop time of 1.39598 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 = -17.8109671756 -17.8117915012 -17.8117915012 Force two-norm initial, final = 0.157527 1.0512e-06 Force max component initial, final = 0.153588 6.68178e-07 Final line search alpha, max atom move = 1 6.68178e-07 Iterations, force evaluations = 649 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3006 | 1.3006 | 1.3006 | 0.0 | 93.17 Neigh | 0.02115 | 0.02115 | 0.02115 | 0.0 | 1.52 Comm | 0.018634 | 0.018634 | 0.018634 | 0.0 | 1.33 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.06 Other | | 0.05453 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 419381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419381 -17.803453 -17.803453 10.622569 -3.9441256 3.5245211 32.287311 -17.803453 0 419400 -17.803993 -17.803993 0.66311265 0.5412922 0.43868079 1.009365 -17.803993 0 419500 -17.804091 -17.804091 0.091835315 1.0325006 0.22624788 -0.98324253 -17.804091 0 419600 -17.804093 -17.804093 0.072623418 0.026282606 0.047784898 0.14380275 -17.804093 0 419700 -17.804093 -17.804093 -0.038311084 -0.06751946 -0.0385288 -0.0088849913 -17.804093 0 419800 -17.804093 -17.804093 0.00022358099 0.00029255969 -0.0001617509 0.00053993417 -17.804093 0 419900 -17.804093 -17.804093 0.00017603617 0.00091063434 7.0628299e-05 -0.00045315412 -17.804093 0 420000 -17.804093 -17.804093 0.00090093468 0.0006275611 0.001234397 0.00084084597 -17.804093 0 420100 -17.804093 -17.804093 -0.00056693154 -0.00044674636 -0.00072986426 -0.000524184 -17.804093 0 420200 -17.804093 -17.804093 -5.0449191e-07 -1.7927894e-06 -2.1105704e-06 2.389884e-06 -17.804093 0 420300 -17.804093 -17.804093 2.5655645e-08 3.3024046e-08 1.4411873e-08 2.9531017e-08 -17.804093 0 420400 -17.804093 -17.804093 -2.057939e-10 -1.0740098e-09 1.312562e-10 3.2537186e-10 -17.804093 0 420464 -17.804093 -17.804093 1.2059177e-10 3.4283665e-10 -2.308386e-10 2.4977726e-10 -17.804093 0 Loop time of 2.36057 on 1 procs for 1083 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8034527812 -17.8040927757 -17.8040927757 Force two-norm initial, final = 0.141269 2.05994e-12 Force max component initial, final = 0.137358 1.45916e-12 Final line search alpha, max atom move = 1 1.45916e-12 Iterations, force evaluations = 1083 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2177 | 2.2177 | 2.2177 | 0.0 | 93.95 Neigh | 0.019065 | 0.019065 | 0.019065 | 0.0 | 0.81 Comm | 0.029637 | 0.029637 | 0.029637 | 0.0 | 1.26 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.01 Modify | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.06 Other | | 0.09249 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 420464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420464 -17.797383 -17.797383 9.1320482 -2.244414 2.7117415 26.928817 -17.797383 0 420500 -17.797796 -17.797796 -0.15760909 0.022389813 -0.29386418 -0.20135289 -17.797796 0 420600 -17.79783 -17.79783 0.091691686 0.039803752 0.029554949 0.20571636 -17.79783 0 420700 -17.79783 -17.79783 -0.019771221 -0.038706498 -0.034795232 0.014188068 -17.79783 0 420800 -17.79783 -17.79783 -0.029318006 -0.024405113 -0.026239146 -0.037309759 -17.79783 0 420900 -17.79783 -17.79783 0.0036870937 0.0094791723 0.0049988658 -0.0034167571 -17.79783 0 421000 -17.79783 -17.79783 0.00047941511 0.0014655898 5.5545352e-05 -8.2889861e-05 -17.79783 0 421100 -17.79783 -17.79783 6.8806676e-06 1.2737799e-05 -1.8187725e-06 9.7229768e-06 -17.79783 0 421170 -17.79783 -17.79783 7.2470815e-12 4.8728484e-09 -7.2447483e-09 2.3936412e-09 -17.79783 0 Loop time of 1.47814 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7973830653 -17.7978297179 -17.7978297179 Force two-norm initial, final = 0.117275 4.90876e-09 Force max component initial, final = 0.114604 1.11401e-09 Final line search alpha, max atom move = 0.5 5.57007e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3849 | 1.3849 | 1.3849 | 0.0 | 93.69 Neigh | 0.014785 | 0.014785 | 0.014785 | 0.0 | 1.00 Comm | 0.019064 | 0.019064 | 0.019064 | 0.0 | 1.29 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.06 Other | | 0.05832 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421170 -17.792691 -17.792691 6.477402 -2.2558353 1.6338886 20.054153 -17.792691 0 421200 -17.792924 -17.792924 -0.28535034 -0.73430299 -0.96710182 0.84535379 -17.792924 0 421300 -17.792951 -17.792951 -0.47384836 -1.2529428 0.60118331 -0.76978557 -17.792951 0 421400 -17.792952 -17.792952 -0.0290046 -0.040459297 -0.0044598907 -0.042094611 -17.792952 0 421500 -17.792952 -17.792952 -0.0028689318 0.0178215 -0.0033951264 -0.023033169 -17.792952 0 421600 -17.792952 -17.792952 0.0011492451 0.0027688943 -0.00085474458 0.0015335857 -17.792952 0 421700 -17.792952 -17.792952 -3.1305362e-06 -0.00022640736 0.00024835707 -3.1341315e-05 -17.792952 0 421708 -17.792952 -17.792952 -0.00022737819 -0.00023194371 -0.00012647889 -0.00032371197 -17.792952 0 Loop time of 1.11806 on 1 procs for 538 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7926911103 -17.7929515233 -17.7929515233 Force two-norm initial, final = 0.0875123 1.96003e-06 Force max component initial, final = 0.0853742 1.37809e-06 Final line search alpha, max atom move = 1 1.37809e-06 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0461 | 1.0461 | 1.0461 | 0.0 | 93.57 Neigh | 0.01324 | 0.01324 | 0.01324 | 0.0 | 1.18 Comm | 0.014349 | 0.014349 | 0.014349 | 0.0 | 1.28 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.06 Other | | 0.04354 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 28 Dangerous builds = 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 : 421708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421708 -17.789348 -17.789348 3.8364944 -2.1920496 0.55994394 13.141589 -17.789348 0 421800 -17.789469 -17.789469 0.033135756 0.048177802 0.00025927188 0.050970194 -17.789469 0 421900 -17.78947 -17.78947 0.0084483107 -0.018455363 0.091366513 -0.047566218 -17.78947 0 422000 -17.78947 -17.78947 0.0079509268 0.016140422 0.025717625 -0.018005266 -17.78947 0 422100 -17.78947 -17.78947 0.10474904 0.11432796 0.02784292 0.17207623 -17.78947 0 422200 -17.78947 -17.78947 -0.0019091979 -0.001699715 -0.0036974569 -0.00033042166 -17.78947 0 422300 -17.78947 -17.78947 0.0015388179 0.0028404266 0.0004292197 0.0013468074 -17.78947 0 422400 -17.78947 -17.78947 -0.00027755097 -5.5132779e-05 -0.00051058751 -0.00026693263 -17.78947 0 422426 -17.78947 -17.78947 6.8368499e-06 6.6770221e-06 6.9782852e-06 6.8552425e-06 -17.78947 0 Loop time of 1.55086 on 1 procs for 718 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7893477158 -17.7894701748 -17.7894701748 Force two-norm initial, final = 0.0577412 1.47762e-07 Force max component initial, final = 0.0559596 3.22732e-08 Final line search alpha, max atom move = 0.5 1.61366e-08 Iterations, force evaluations = 718 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4602 | 1.4602 | 1.4602 | 0.0 | 94.15 Neigh | 0.0087538 | 0.0087538 | 0.0087538 | 0.0 | 0.56 Comm | 0.019387 | 0.019387 | 0.019387 | 0.0 | 1.25 Output | 0.00017118 | 0.00017118 | 0.00017118 | 0.0 | 0.01 Modify | 0.00095773 | 0.00095773 | 0.00095773 | 0.0 | 0.06 Other | | 0.06138 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 422426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422426 -17.78735 -17.78735 2.7324365 -0.97678639 0.65650996 8.517586 -17.78735 0 422500 -17.787397 -17.787397 0.077878333 0.12560654 -0.39672191 0.50475036 -17.787397 0 422600 -17.787398 -17.787398 -0.022601855 0.011821721 0.014416552 -0.094043839 -17.787398 0 422700 -17.787398 -17.787398 -0.0012894298 -0.0031852797 0.0011460129 -0.0018290225 -17.787398 0 422800 -17.787398 -17.787398 0.00024796633 0.00052776428 0.00032223857 -0.00010610384 -17.787398 0 422863 -17.787398 -17.787398 0.00026678993 7.4972909e-05 0.00027639194 0.00044900494 -17.787398 0 Loop time of 0.875361 on 1 procs for 437 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7873495906 -17.7873979352 -17.7873979352 Force two-norm initial, final = 0.0371713 2.2724e-06 Force max component initial, final = 0.0362751 1.91224e-06 Final line search alpha, max atom move = 1 1.91224e-06 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8232 | 0.8232 | 0.8232 | 0.0 | 94.04 Neigh | 0.0054018 | 0.0054018 | 0.0054018 | 0.0 | 0.62 Comm | 0.011263 | 0.011263 | 0.011263 | 0.0 | 1.29 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.06 Other | | 0.0349 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 422863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422863 -17.786675 -17.786675 0.93282026 -0.31489104 0.21178743 2.9015644 -17.786675 0 422900 -17.78668 -17.78668 0.026310073 -0.099888021 0.02858264 0.1502356 -17.78668 0 423000 -17.78668 -17.78668 0.035491988 0.12326288 -0.047933936 0.031147021 -17.78668 0 423100 -17.786681 -17.786681 0.048325068 0.082008952 0.067357927 -0.0043916768 -17.786681 0 423200 -17.786681 -17.786681 0.025949393 -0.021902901 0.068331869 0.03141921 -17.786681 0 423300 -17.786681 -17.786681 -0.0046148302 -0.004350793 -0.005216441 -0.0042772568 -17.786681 0 423400 -17.786681 -17.786681 0.0015308673 0.0022763159 0.0025233289 -0.00020704272 -17.786681 0 423500 -17.786681 -17.786681 -0.00084942977 -0.0029514844 -0.0019276618 0.0023308569 -17.786681 0 423598 -17.786681 -17.786681 -0.00014772662 -0.00014855018 -7.7355154e-05 -0.00021727454 -17.786681 0 Loop time of 1.49933 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7866749256 -17.7866806321 -17.7866806321 Force two-norm initial, final = 0.0126511 1.27308e-06 Force max component initial, final = 0.0123586 9.25437e-07 Final line search alpha, max atom move = 1 9.25437e-07 Iterations, force evaluations = 735 1467 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4162 | 1.4162 | 1.4162 | 0.0 | 94.46 Neigh | 0.0028522 | 0.0028522 | 0.0028522 | 0.0 | 0.19 Comm | 0.018625 | 0.018625 | 0.018625 | 0.0 | 1.24 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.06 Other | | 0.06054 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423598 -17.787308 -17.787308 -0.81935968 0.33293432 -0.21763888 -2.5733745 -17.787308 0 423600 -17.787308 -17.787308 -0.18863004 -0.21981517 -0.24417818 -0.10189677 -17.787308 0 423700 -17.787312 -17.787312 -0.002937543 0.11053638 -0.052223559 -0.067125447 -17.787312 0 423800 -17.787312 -17.787312 -0.0023205582 0.035710249 -0.0026457293 -0.040026194 -17.787312 0 423900 -17.787312 -17.787312 -0.0041806353 0.0010688673 0.007493607 -0.02110438 -17.787312 0 424000 -17.787312 -17.787312 -0.0052509526 -0.0070078267 -0.0068681923 -0.0018768387 -17.787312 0 424100 -17.787312 -17.787312 -1.108861e-05 0.00019324916 -0.00019641714 -3.0097847e-05 -17.787312 0 424200 -17.787312 -17.787312 6.986815e-05 1.8216306e-05 0.00012833617 6.3051972e-05 -17.787312 0 424300 -17.787312 -17.787312 -1.2208519e-06 -5.8511437e-07 -1.7626605e-06 -1.3147807e-06 -17.787312 0 424304 -17.787312 -17.787312 -2.4390465e-09 -1.1078574e-08 -4.7065108e-08 5.0826543e-08 -17.787312 0 Loop time of 1.4766 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7873075381 -17.7873120977 -17.7873120977 Force two-norm initial, final = 0.011256 8.19775e-09 Force max component initial, final = 0.0109612 1.65603e-09 Final line search alpha, max atom move = 0.5 8.28016e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3974 | 1.3974 | 1.3974 | 0.0 | 94.64 Neigh | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.05 Comm | 0.018313 | 0.018313 | 0.018313 | 0.0 | 1.24 Output | 0.0001924 | 0.0001924 | 0.0001924 | 0.0 | 0.01 Modify | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.06 Other | | 0.05908 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424304 -17.789254 -17.789254 -2.5261389 0.95241461 -0.63538812 -7.895443 -17.789254 0 424400 -17.789295 -17.789295 -0.11931745 -0.20663831 -0.42180793 0.27049388 -17.789295 0 424500 -17.789297 -17.789297 0.12923708 0.15215141 0.262469 -0.02690918 -17.789297 0 424600 -17.789297 -17.789297 -0.03857051 0.0048354523 -0.13101904 0.010472056 -17.789297 0 424700 -17.789297 -17.789297 -0.08256603 -0.083619681 -0.067269914 -0.096808496 -17.789297 0 424800 -17.789297 -17.789297 -0.0010058767 0.0010844255 -0.0018793685 -0.0022226871 -17.789297 0 424900 -17.789297 -17.789297 -0.0001202971 3.5814583e-05 -0.00060985581 0.00021314994 -17.789297 0 424917 -17.789297 -17.789297 0.00022835597 0.00031277273 0.0001721071 0.00020018807 -17.789297 0 Loop time of 1.27893 on 1 procs for 613 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7892535343 -17.7892973162 -17.7892973162 Force two-norm initial, final = 0.0344885 1.91852e-06 Force max component initial, final = 0.0336292 1.33205e-06 Final line search alpha, max atom move = 1 1.33205e-06 Iterations, force evaluations = 613 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2062 | 1.2062 | 1.2062 | 0.0 | 94.31 Neigh | 0.0046628 | 0.0046628 | 0.0046628 | 0.0 | 0.36 Comm | 0.016865 | 0.016865 | 0.016865 | 0.0 | 1.32 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00077105 | 0.00077105 | 0.00077105 | 0.0 | 0.06 Other | | 0.0503 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 424917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 424917 -17.792528 -17.792528 -4.18903 1.5293817 -1.0458044 -13.050667 -17.792528 0 425000 -17.792646 -17.792646 0.047003424 0.41270607 -0.052695933 -0.21899987 -17.792646 0 425100 -17.792651 -17.792651 -0.027983296 -0.048667762 -0.054665555 0.019383428 -17.792651 0 425200 -17.792651 -17.792651 -0.00087097011 0.0011841459 -0.0042063705 0.00040931429 -17.792651 0 425300 -17.792651 -17.792651 -0.01787681 -0.027254045 -0.025675959 -0.00070042535 -17.792651 0 425400 -17.792651 -17.792651 0.00048397036 0.0002839949 0.00093449696 0.00023341923 -17.792651 0 425500 -17.792651 -17.792651 0.00032008574 0.0014594157 -0.00073973349 0.00024057502 -17.792651 0 425600 -17.792651 -17.792651 -3.5815328e-05 -5.781497e-05 -5.9194334e-05 9.5633209e-06 -17.792651 0 425623 -17.792651 -17.792651 3.204996e-08 6.698506e-07 6.2564047e-08 -6.3626477e-07 -17.792651 0 Loop time of 1.50631 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7925280364 -17.7926506701 -17.7926506701 Force two-norm initial, final = 0.0569826 1.60246e-07 Force max component initial, final = 0.0555812 3.28043e-08 Final line search alpha, max atom move = 0.5 1.64021e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4216 | 1.4216 | 1.4216 | 0.0 | 94.37 Neigh | 0.0049701 | 0.0049701 | 0.0049701 | 0.0 | 0.33 Comm | 0.019399 | 0.019399 | 0.019399 | 0.0 | 1.29 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.06 Other | | 0.05931 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 13 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425623 -17.797172 -17.797172 -5.8223995 2.0597286 -1.4647172 -18.06221 -17.797172 0 425700 -17.797403 -17.797403 0.093882323 -0.50462392 0.32659456 0.45967632 -17.797403 0 425800 -17.797408 -17.797408 0.31419673 0.39769288 0.19348894 0.35140838 -17.797408 0 425900 -17.797409 -17.797409 -0.035918792 -0.042419815 -9.9616967e-05 -0.065236946 -17.797409 0 426000 -17.79741 -17.79741 0.0066072161 -0.053441246 0.30125462 -0.22799172 -17.79741 0 426100 -17.79741 -17.79741 -3.6270892e-05 0.0011118592 0.00093248393 -0.0021531558 -17.79741 0 426200 -17.79741 -17.79741 -9.9682249e-05 -0.00012884318 -0.00010650465 -6.3698915e-05 -17.79741 0 426211 -17.79741 -17.79741 2.1970326e-05 -2.3314007e-05 4.4018719e-05 4.5206267e-05 -17.79741 0 Loop time of 1.22341 on 1 procs for 588 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7971722547 -17.7974101777 -17.7974101777 Force two-norm initial, final = 0.0788376 2.89305e-07 Force max component initial, final = 0.0769099 1.92492e-07 Final line search alpha, max atom move = 1 1.92492e-07 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1468 | 1.1468 | 1.1468 | 0.0 | 93.74 Neigh | 0.011023 | 0.011023 | 0.011023 | 0.0 | 0.90 Comm | 0.016574 | 0.016574 | 0.016574 | 0.0 | 1.35 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00081182 | 0.00081182 | 0.00081182 | 0.0 | 0.07 Other | | 0.04807 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 426211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426211 -17.80321 -17.80321 -6.6343143 3.4302289 -1.6606486 -21.672523 -17.80321 0 426300 -17.803575 -17.803575 0.02291855 -0.14702509 0.14311732 0.072663422 -17.803575 0 426400 -17.803576 -17.803576 0.047274989 0.066815205 0.042325709 0.032684053 -17.803576 0 426500 -17.803576 -17.803576 -0.06848539 -0.10631449 -0.051879731 -0.04726195 -17.803576 0 426600 -17.803577 -17.803577 0.16195745 0.20122966 0.095147855 0.18949485 -17.803577 0 426700 -17.803577 -17.803577 -0.0055132442 -0.0013642165 -0.0032340621 -0.011941454 -17.803577 0 426800 -17.803577 -17.803577 0.0012600948 -0.0014936032 0.0010532232 0.0042206645 -17.803577 0 426900 -17.803577 -17.803577 -0.006318387 -0.0026198245 0.00050015714 -0.016835493 -17.803577 0 426924 -17.803577 -17.803577 -0.0010858223 -0.00081623848 -0.0017871328 -0.00065409562 -17.803577 0 Loop time of 1.46607 on 1 procs for 713 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.803210072 -17.8035768603 -17.8035768603 Force two-norm initial, final = 0.0952046 9.94794e-06 Force max component initial, final = 0.0922611 7.60608e-06 Final line search alpha, max atom move = 1 7.60608e-06 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3735 | 1.3735 | 1.3735 | 0.0 | 93.68 Neigh | 0.014544 | 0.014544 | 0.014544 | 0.0 | 0.99 Comm | 0.019811 | 0.019811 | 0.019811 | 0.0 | 1.35 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.06 Other | | 0.05717 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 426924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426924 -17.810577 -17.810577 -8.4270186 3.4903651 -1.9689971 -26.802424 -17.810577 0 427000 -17.811113 -17.811113 -0.50395456 -0.59054337 -0.4695656 -0.45175469 -17.811113 0 427100 -17.811119 -17.811119 -0.19161989 -0.56095114 0.51933134 -0.53323988 -17.811119 0 427200 -17.811121 -17.811121 0.36411146 0.38888269 0.50394266 0.19950903 -17.811121 0 427300 -17.811124 -17.811124 0.037113025 0.037330189 0.031861758 0.042147128 -17.811124 0 427400 -17.811124 -17.811124 -0.0087911886 -0.01679878 -0.0072814793 -0.0022933063 -17.811124 0 427500 -17.811124 -17.811124 0.001890018 0.0097832786 -0.0019857387 -0.0021274859 -17.811124 0 427600 -17.811124 -17.811124 -0.0014805691 -0.0041916058 -0.0034495264 0.0031994249 -17.811124 0 427656 -17.811124 -17.811124 0.00020679586 -0.00031299744 -2.1061271e-05 0.00095444628 -17.811124 0 Loop time of 1.53401 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8105767219 -17.8111241109 -17.8111241109 Force two-norm initial, final = 0.117124 4.64437e-06 Force max component initial, final = 0.114068 4.06214e-06 Final line search alpha, max atom move = 1 4.06214e-06 Iterations, force evaluations = 732 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4381 | 1.4381 | 1.4381 | 0.0 | 93.75 Neigh | 0.013587 | 0.013587 | 0.013587 | 0.0 | 0.89 Comm | 0.020661 | 0.020661 | 0.020661 | 0.0 | 1.35 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00093627 | 0.00093627 | 0.00093627 | 0.0 | 0.06 Other | | 0.06059 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 33 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 427656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427656 -17.8192 -17.8192 -10.387217 2.5740416 -3.1974977 -30.538195 -17.8192 0 427700 -17.819885 -17.819885 2.1048565 3.4027768 0.47647088 2.4353218 -17.819885 0 427800 -17.819939 -17.819939 0.059565521 0.089777173 -0.06331604 0.15223543 -17.819939 0 427900 -17.819939 -17.819939 -0.0048293147 0.019024097 -0.022271655 -0.011240386 -17.819939 0 428000 -17.819939 -17.819939 -0.0053653229 0.0015335748 -0.0068601098 -0.010769434 -17.819939 0 428100 -17.819939 -17.819939 -0.00029037547 -0.00059123408 -0.00080799185 0.00052809951 -17.819939 0 428197 -17.819939 -17.819939 0.00022337522 0.00020099197 0.00012464634 0.00034448735 -17.819939 0 Loop time of 1.17503 on 1 procs for 541 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8191997389 -17.8199391195 -17.8199391195 Force two-norm initial, final = 0.133173 2.01205e-06 Force max component initial, final = 0.129923 1.46561e-06 Final line search alpha, max atom move = 1 1.46561e-06 Iterations, force evaluations = 541 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0903 | 1.0903 | 1.0903 | 0.0 | 92.79 Neigh | 0.021278 | 0.021278 | 0.021278 | 0.0 | 1.81 Comm | 0.015949 | 0.015949 | 0.015949 | 0.0 | 1.36 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.07 Other | | 0.04656 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 428197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428197 -17.828875 -17.828875 -10.888708 3.0218816 -2.9172994 -32.770708 -17.828875 0 428200 -17.828925 -17.828925 3.2211338 -6.7154653 0.32141144 16.057455 -17.828925 0 428300 -17.829718 -17.829718 -0.36546501 -0.35336591 -0.24326512 -0.499764 -17.829718 0 428400 -17.82972 -17.82972 0.023633002 0.041844665 0.078416471 -0.04936213 -17.82972 0 428500 -17.829721 -17.829721 -0.025828007 -0.16153225 -0.040040258 0.12408849 -17.829721 0 428600 -17.829725 -17.829725 0.081066857 0.10422182 0.12906671 0.0099120451 -17.829725 0 428700 -17.829725 -17.829725 0.046519005 0.0645929 0.080022457 -0.0050583431 -17.829725 0 428800 -17.829725 -17.829725 0.021463462 0.011140217 -0.012061594 0.065311762 -17.829725 0 428900 -17.829725 -17.829725 0.0037525664 0.018465568 0.0047489573 -0.011956826 -17.829725 0 429000 -17.829725 -17.829725 -0.0066586625 -0.010348662 0.0012023642 -0.01082969 -17.829725 0 429100 -17.829725 -17.829725 -8.5157671e-05 0.00011010837 -0.00013994979 -0.00022563159 -17.829725 0 429119 -17.829725 -17.829725 0.00081894244 0.0011933461 0.00040197037 0.00086151087 -17.829725 0 Loop time of 1.97143 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8288747105 -17.8297247292 -17.8297247292 Force two-norm initial, final = 0.142779 6.49938e-06 Force max component initial, final = 0.139361 5.07215e-06 Final line search alpha, max atom move = 1 5.07215e-06 Iterations, force evaluations = 922 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8443 | 1.8443 | 1.8443 | 0.0 | 93.55 Neigh | 0.019624 | 0.019624 | 0.019624 | 0.0 | 1.00 Comm | 0.026278 | 0.026278 | 0.026278 | 0.0 | 1.33 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.07 Other | | 0.07968 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 429119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429119 -17.838897 -17.838897 -11.780565 1.8162254 -3.9659436 -33.191976 -17.838897 0 429200 -17.839773 -17.839773 0.23029083 0.44683372 0.4286779 -0.18463913 -17.839773 0 429300 -17.839784 -17.839784 0.064277574 0.1016701 -0.062399683 0.1535623 -17.839784 0 429400 -17.839784 -17.839784 -0.0041728454 -0.011672055 -0.011345952 0.010499471 -17.839784 0 429500 -17.839784 -17.839784 7.5246633e-06 -4.3310377e-06 9.3569598e-06 1.7548068e-05 -17.839784 0 429600 -17.839784 -17.839784 0.0020429248 0.0016143534 0.0023907931 0.002123628 -17.839784 0 429663 -17.839784 -17.839784 -0.00011649132 -0.00010102785 -0.00012689996 -0.00012154614 -17.839784 0 Loop time of 1.15124 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 = -17.8388974663 -17.8397837153 -17.8397837153 Force two-norm initial, final = 0.14467 8.92579e-07 Force max component initial, final = 0.141093 5.39237e-07 Final line search alpha, max atom move = 1 5.39237e-07 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0716 | 1.0716 | 1.0716 | 0.0 | 93.08 Neigh | 0.016727 | 0.016727 | 0.016727 | 0.0 | 1.45 Comm | 0.015598 | 0.015598 | 0.015598 | 0.0 | 1.35 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.06 Other | | 0.04653 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 429663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429663 -17.848275 -17.848275 -10.098514 2.4662693 -2.8626138 -29.899196 -17.848275 0 429700 -17.848962 -17.848962 -0.33885286 -1.3405813 -1.1111691 1.4351918 -17.848962 0 429800 -17.848999 -17.848999 1.5284817e-05 0.17836556 -0.013134626 -0.16518508 -17.848999 0 429900 -17.849 -17.849 -0.082945222 -0.064418505 -0.13284482 -0.051572345 -17.849 0 430000 -17.849 -17.849 0.045563258 0.044170856 -0.058935027 0.15145394 -17.849 0 430100 -17.849 -17.849 -0.022772697 -0.00083351119 -0.049373004 -0.018111576 -17.849 0 430200 -17.849 -17.849 -0.0026527001 -0.0056105465 0.00016664928 -0.0025142031 -17.849 0 430300 -17.849 -17.849 -0.0079778645 -0.0012627439 -0.010089434 -0.012581415 -17.849 0 430400 -17.849 -17.849 -0.00037205545 -0.0011978241 -0.00043811011 0.00051976789 -17.849 0 430500 -17.849 -17.849 4.865699e-05 8.2263955e-05 2.6436967e-05 3.7270049e-05 -17.849 0 430600 -17.849 -17.849 -1.6100488e-05 -2.6062106e-05 -2.4752619e-06 -1.9764097e-05 -17.849 0 430683 -17.849 -17.849 -5.1448895e-08 5.3913741e-07 -6.1335907e-07 -8.0125025e-08 -17.849 0 Loop time of 2.11199 on 1 procs for 1020 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8482753095 -17.8490004874 -17.8490004874 Force two-norm initial, final = 0.130236 4.98872e-09 Force max component initial, final = 0.127041 2.60538e-09 Final line search alpha, max atom move = 1 2.60538e-09 Iterations, force evaluations = 1020 2039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9823 | 1.9823 | 1.9823 | 0.0 | 93.86 Neigh | 0.019581 | 0.019581 | 0.019581 | 0.0 | 0.93 Comm | 0.026979 | 0.026979 | 0.026979 | 0.0 | 1.28 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.001241 | 0.001241 | 0.001241 | 0.0 | 0.06 Other | | 0.08168 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 46 Dangerous builds = 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 : 430683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430683 -17.855586 -17.855586 -7.686493 1.989094 -2.4685564 -22.580017 -17.855586 0 430700 -17.855939 -17.855939 -0.087150892 0.18345599 -1.6141614 1.1692527 -17.855939 0 430800 -17.855994 -17.855994 0.2858747 0.40170288 0.13971902 0.31620221 -17.855994 0 430900 -17.855995 -17.855995 0.0086976093 0.13729225 -0.071119739 -0.040079687 -17.855995 0 431000 -17.855995 -17.855995 0.12526304 0.088040381 0.12236483 0.1653839 -17.855995 0 431100 -17.855996 -17.855996 0.10801068 0.13525265 0.087374517 0.10140487 -17.855996 0 431200 -17.855996 -17.855996 0.0046824688 0.0035816501 0.0018619799 0.0086037764 -17.855996 0 431300 -17.855996 -17.855996 0.0018860756 0.0029422861 -0.0029790451 0.0056949858 -17.855996 0 431385 -17.855996 -17.855996 -0.00014771872 -0.00018863501 0.00010468438 -0.00035920551 -17.855996 0 Loop time of 1.49728 on 1 procs for 702 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8555863621 -17.8559960373 -17.8559960373 Force two-norm initial, final = 0.0985211 2.2253e-06 Force max component initial, final = 0.0959068 1.52579e-06 Final line search alpha, max atom move = 1 1.52579e-06 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4018 | 1.4018 | 1.4018 | 0.0 | 93.62 Neigh | 0.016343 | 0.016343 | 0.016343 | 0.0 | 1.09 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 1.30 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.06 Other | | 0.05855 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 38 Dangerous builds = 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 : 431385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431385 -17.859108 -17.859108 -3.9201526 0.020559199 -1.314341 -10.466676 -17.859108 0 431400 -17.859178 -17.859178 1.610211 1.2707686 0.70158408 2.8582804 -17.859178 0 431500 -17.859193 -17.859193 -0.02003549 -0.012994807 -0.048011197 0.00089953327 -17.859193 0 431600 -17.859193 -17.859193 -0.028835251 -0.047650758 -0.0061992998 -0.032655696 -17.859193 0 431700 -17.859193 -17.859193 -0.0074461922 0.001697818 -0.030728161 0.0066917664 -17.859193 0 431800 -17.859193 -17.859193 0.0072075675 0.0045301502 0.020584596 -0.003492043 -17.859193 0 431900 -17.859193 -17.859193 0.0035649435 0.006118739 0.0041144575 0.00046163406 -17.859193 0 432000 -17.859193 -17.859193 0.0025656232 0.0035006363 0.0026831095 0.0015131239 -17.859193 0 432020 -17.859193 -17.859193 7.407214e-05 0.00067530447 0.00010991311 -0.00056300117 -17.859193 0 Loop time of 1.29613 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8591079294 -17.859193067 -17.859193067 Force two-norm initial, final = 0.0455783 3.94496e-06 Force max component initial, final = 0.0444446 2.86704e-06 Final line search alpha, max atom move = 1 2.86704e-06 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2215 | 1.2215 | 1.2215 | 0.0 | 94.24 Neigh | 0.0065725 | 0.0065725 | 0.0065725 | 0.0 | 0.51 Comm | 0.016308 | 0.016308 | 0.016308 | 0.0 | 1.26 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.06 Other | | 0.05082 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 432020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432020 -17.857646 -17.857646 1.8558915 -0.095754845 0.23789843 5.4255308 -17.857646 0 432100 -17.857668 -17.857668 -0.019264678 -0.22910185 0.0049281261 0.16637969 -17.857668 0 432200 -17.857668 -17.857668 -0.0001616851 0.0018020742 -0.00097427457 -0.0013128549 -17.857668 0 432300 -17.857668 -17.857668 0.0006763195 -0.00073798001 1.9751382e-05 0.0027471871 -17.857668 0 432400 -17.857668 -17.857668 9.9859577e-06 -6.6894617e-05 -0.00033568186 0.00043253435 -17.857668 0 432404 -17.857668 -17.857668 -9.9589557e-06 -4.8453065e-05 1.2950206e-05 5.6259917e-06 -17.857668 0 Loop time of 0.848094 on 1 procs for 384 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8576459954 -17.8576682004 -17.8576682004 Force two-norm initial, final = 0.0234843 2.66955e-07 Force max component initial, final = 0.0230355 2.05737e-07 Final line search alpha, max atom move = 0.5 1.02868e-07 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7986 | 0.7986 | 0.7986 | 0.0 | 94.16 Neigh | 0.0042732 | 0.0042732 | 0.0042732 | 0.0 | 0.50 Comm | 0.010803 | 0.010803 | 0.010803 | 0.0 | 1.27 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00058031 | 0.00058031 | 0.00058031 | 0.0 | 0.07 Other | | 0.03372 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 432404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432404 -17.851524 -17.851524 7.5666442 -0.29677875 1.7908598 21.205852 -17.851524 0 432500 -17.851842 -17.851842 0.00058501852 0.0019896742 -0.13490369 0.13466907 -17.851842 0 432600 -17.851843 -17.851843 -0.00045449229 0.0030992186 -5.3397252e-05 -0.0044092982 -17.851843 0 432700 -17.851843 -17.851843 0.0032266659 0.00329356 0.0035794415 0.0028069961 -17.851843 0 432800 -17.851843 -17.851843 0.0055724664 0.013152748 -0.0012699438 0.0048345952 -17.851843 0 432900 -17.851843 -17.851843 0.00033458646 0.00070991673 -0.0020013837 0.0022952264 -17.851843 0 432987 -17.851843 -17.851843 0.00025438776 0.00057547069 -0.00036342057 0.00055111315 -17.851843 0 Loop time of 1.24657 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8515240656 -17.8518427387 -17.8518427387 Force two-norm initial, final = 0.0919925 4.01801e-06 Force max component initial, final = 0.0900402 2.44423e-06 Final line search alpha, max atom move = 1 2.44423e-06 Iterations, force evaluations = 583 1165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1702 | 1.1702 | 1.1702 | 0.0 | 93.87 Neigh | 0.010898 | 0.010898 | 0.010898 | 0.0 | 0.87 Comm | 0.015792 | 0.015792 | 0.015792 | 0.0 | 1.27 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.06 Other | | 0.04887 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 432987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432987 -17.842343 -17.842343 11.133416 -2.1824319 2.7586412 32.824038 -17.842343 0 433000 -17.842928 -17.842928 -0.58943575 -1.2250163 0.034460045 -0.57775094 -17.842928 0 433100 -17.843066 -17.843066 0.062894802 0.090280644 0.02961043 0.068793333 -17.843066 0 433200 -17.84307 -17.84307 -0.085408918 -0.10594098 0.008858526 -0.1591443 -17.84307 0 433300 -17.84307 -17.84307 -0.001647709 -0.0017221362 -0.0031663889 -5.4601872e-05 -17.84307 0 433400 -17.84307 -17.84307 0.0007177265 0.0015356949 0.003515793 -0.0028983083 -17.84307 0 433500 -17.84307 -17.84307 8.5992577e-05 3.1645374e-05 -8.1142023e-05 0.00030747438 -17.84307 0 433597 -17.84307 -17.84307 -2.1813646e-05 -2.6183847e-05 -2.0564211e-05 -1.8692882e-05 -17.84307 0 Loop time of 1.29053 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8423432745 -17.8430702021 -17.8430702021 Force two-norm initial, final = 0.14267 1.62606e-07 Force max component initial, final = 0.139403 1.11256e-07 Final line search alpha, max atom move = 1 1.11256e-07 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2017 | 1.2017 | 1.2017 | 0.0 | 93.11 Neigh | 0.019495 | 0.019495 | 0.019495 | 0.0 | 1.51 Comm | 0.017182 | 0.017182 | 0.017182 | 0.0 | 1.33 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.06 Other | | 0.0513 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 433597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433597 -17.831922 -17.831922 13.523493 -2.8626038 4.2213519 39.211731 -17.831922 0 433600 -17.831989 -17.831989 7.7067759 5.2652607 3.8607586 13.994308 -17.831989 0 433700 -17.83291 -17.83291 0.49644995 0.87283386 0.12646177 0.49005423 -17.83291 0 433800 -17.832912 -17.832912 0.099064506 0.075211333 0.065241733 0.15674045 -17.832912 0 433900 -17.832913 -17.832913 0.13374765 0.00099334299 0.19583735 0.20441227 -17.832913 0 434000 -17.832922 -17.832922 -0.22066237 -0.3476808 -0.11339279 -0.2009135 -17.832922 0 434100 -17.832922 -17.832922 -0.00032874748 -0.0045938534 -0.0030291774 0.0066367884 -17.832922 0 434161 -17.832922 -17.832922 1.6170077e-06 -0.00043016329 2.7790501e-05 0.00040722381 -17.832922 0 Loop time of 1.1941 on 1 procs for 564 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8319224509 -17.8329224596 -17.8329224596 Force two-norm initial, final = 0.170871 3.32966e-06 Force max component initial, final = 0.166589 1.82855e-06 Final line search alpha, max atom move = 1 1.82855e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1122 | 1.1122 | 1.1122 | 0.0 | 93.14 Neigh | 0.018024 | 0.018024 | 0.018024 | 0.0 | 1.51 Comm | 0.015853 | 0.015853 | 0.015853 | 0.0 | 1.33 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.06 Other | | 0.04716 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 434161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434161 -17.821669 -17.821669 13.813188 -2.4142343 3.3547276 40.49907 -17.821669 0 434200 -17.822651 -17.822651 -1.3294557 -2.0747031 -0.57423421 -1.3394297 -17.822651 0 434300 -17.82271 -17.82271 0.059545435 0.030407873 -0.11502947 0.26325791 -17.82271 0 434400 -17.822712 -17.822712 -0.031205192 0.057701906 -0.16594015 0.014622672 -17.822712 0 434500 -17.822712 -17.822712 -0.020563462 -0.042352653 -0.013883327 -0.0054544068 -17.822712 0 434600 -17.822712 -17.822712 0.0014254936 -0.0012156469 0.012914486 -0.0074223582 -17.822712 0 434700 -17.822712 -17.822712 0.00015905652 0.00024469577 -0.00011754546 0.00035001926 -17.822712 0 434800 -17.822712 -17.822712 0.0013945418 0.0018390047 0.0012055092 0.0011391116 -17.822712 0 434900 -17.822712 -17.822712 0.00017541482 0.00013490972 0.0002175461 0.00017378862 -17.822712 0 435000 -17.822712 -17.822712 -6.7079663e-06 -3.6683046e-06 6.0176455e-06 -2.247324e-05 -17.822712 0 435100 -17.822712 -17.822712 -3.8886013e-07 -7.4455348e-07 -5.1292337e-08 -3.7073457e-07 -17.822712 0 435160 -17.822712 -17.822712 3.3686335e-08 2.0209557e-08 4.5890147e-08 3.4959301e-08 -17.822712 0 Loop time of 2.03813 on 1 procs for 999 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8216693852 -17.8227123045 -17.8227123045 Force two-norm initial, final = 0.175935 2.68413e-10 Force max component initial, final = 0.172131 1.95119e-10 Final line search alpha, max atom move = 1 1.95119e-10 Iterations, force evaluations = 999 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9015 | 1.9015 | 1.9015 | 0.0 | 93.30 Neigh | 0.025891 | 0.025891 | 0.025891 | 0.0 | 1.27 Comm | 0.027216 | 0.027216 | 0.027216 | 0.0 | 1.34 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.06 Other | | 0.08201 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 435160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435160 -17.81226 -17.81226 12.616612 -3.4894395 3.1177949 38.221481 -17.81226 0 435200 -17.813105 -17.813105 0.30114051 0.0842461 0.28289946 0.53627596 -17.813105 0 435300 -17.813176 -17.813176 0.16979258 0.062000725 0.33798802 0.10938899 -17.813176 0 435400 -17.813182 -17.813182 -0.032378117 -0.14399935 -0.049219077 0.096084074 -17.813182 0 435500 -17.813182 -17.813182 -0.020837517 -0.022366859 -0.045336652 0.0051909609 -17.813182 0 435600 -17.813182 -17.813182 -0.0051579405 0.0017422496 -0.011430992 -0.0057850788 -17.813182 0 435700 -17.813182 -17.813182 -0.0035642086 0.00026704472 -0.0068733691 -0.0040863016 -17.813182 0 435800 -17.813182 -17.813182 -0.0023241434 -0.00055700673 -0.0036905437 -0.0027248798 -17.813182 0 435900 -17.813182 -17.813182 -0.00010969247 -0.00028530122 3.4267961e-05 -7.8044154e-05 -17.813182 0 436000 -17.813182 -17.813182 4.9224195e-05 5.5935074e-06 8.7964471e-05 5.4114607e-05 -17.813182 0 436035 -17.813182 -17.813182 3.5801729e-05 0.00012684542 -0.00011632287 9.6882639e-05 -17.813182 0 Loop time of 1.84342 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 = -17.8122596883 -17.8131822898 -17.8131822898 Force two-norm initial, final = 0.166409 8.41025e-07 Force max component initial, final = 0.162523 5.39655e-07 Final line search alpha, max atom move = 1 5.39655e-07 Iterations, force evaluations = 875 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7243 | 1.7243 | 1.7243 | 0.0 | 93.54 Neigh | 0.022178 | 0.022178 | 0.022178 | 0.0 | 1.20 Comm | 0.023865 | 0.023865 | 0.023865 | 0.0 | 1.29 Output | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.01 Modify | 0.0010772 | 0.0010772 | 0.0010772 | 0.0 | 0.06 Other | | 0.07178 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 436035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436035 -17.804138 -17.804138 11.091929 -3.6043721 2.9408866 33.939271 -17.804138 0 436100 -17.804839 -17.804839 1.9582148 0.68078997 3.6105662 1.5832882 -17.804839 0 436200 -17.804863 -17.804863 -0.030492451 -0.0043627816 -0.093388193 0.00627362 -17.804863 0 436300 -17.804865 -17.804865 -0.043517344 -0.073511337 -0.089893603 0.032852906 -17.804865 0 436400 -17.804865 -17.804865 0.014625737 0.016470683 0.023801259 0.0036052675 -17.804865 0 436500 -17.804865 -17.804865 -0.0014610001 -0.001313619 -0.0019276977 -0.0011416836 -17.804865 0 436585 -17.804865 -17.804865 -1.749819e-05 -5.0351559e-05 -1.595929e-05 1.3816278e-05 -17.804865 0 Loop time of 1.1504 on 1 procs for 550 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8041382244 -17.8048647704 -17.8048647704 Force two-norm initial, final = 0.148043 2.52152e-07 Force max component initial, final = 0.144378 2.14294e-07 Final line search alpha, max atom move = 1 2.14294e-07 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.071 | 1.071 | 1.071 | 0.0 | 93.10 Neigh | 0.020384 | 0.020384 | 0.020384 | 0.0 | 1.77 Comm | 0.014718 | 0.014718 | 0.014718 | 0.0 | 1.28 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.05 Other | | 0.04361 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 52 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436585 -17.797399 -17.797399 10.047373 -2.3925642 2.7602748 29.774407 -17.797399 0 436600 -17.797833 -17.797833 -1.2127108 -5.555508 2.6632478 -0.74587233 -17.797833 0 436700 -17.797941 -17.797941 -0.046558576 -0.010018222 -0.01950756 -0.11014995 -17.797941 0 436800 -17.797943 -17.797943 -0.010615778 -0.015086241 -0.020657334 0.0038962407 -17.797943 0 436900 -17.797943 -17.797943 0.0054634478 -0.014796617 0.015862138 0.015324822 -17.797943 0 437000 -17.797943 -17.797943 0.003544696 -0.0049481986 0.01368028 0.0019020069 -17.797943 0 437100 -17.797943 -17.797943 0.0095018657 0.010192686 0.0053143209 0.01299859 -17.797943 0 437200 -17.797943 -17.797943 -0.0003624384 -0.0051010848 0.00039146146 0.0036223081 -17.797943 0 437277 -17.797943 -17.797943 -0.0013361226 -0.0017469152 -0.0017557001 -0.00050575241 -17.797943 0 Loop time of 1.39234 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7973988254 -17.7979425575 -17.7979425575 Force two-norm initial, final = 0.129551 1.09427e-05 Force max component initial, final = 0.126709 7.474e-06 Final line search alpha, max atom move = 1 7.474e-06 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3056 | 1.3056 | 1.3056 | 0.0 | 93.77 Neigh | 0.01418 | 0.01418 | 0.01418 | 0.0 | 1.02 Comm | 0.017803 | 0.017803 | 0.017803 | 0.0 | 1.28 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00079203 | 0.00079203 | 0.00079203 | 0.0 | 0.06 Other | | 0.05385 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 437277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437277 -17.792077 -17.792077 7.3869558 -2.4687541 1.7073821 22.922239 -17.792077 0 437300 -17.792372 -17.792372 -1.1641876 -1.4966135 -1.4175096 -0.57843973 -17.792372 0 437400 -17.792413 -17.792413 0.01066213 -0.078213203 0.18977059 -0.079571001 -17.792413 0 437500 -17.792414 -17.792414 -0.036070254 -0.12682313 -0.020458836 0.039071199 -17.792414 0 437600 -17.792415 -17.792415 0.023575078 0.08472194 -0.0056541573 -0.0083425494 -17.792415 0 437700 -17.792415 -17.792415 0.0082311015 -0.0036932291 0.015543559 0.012842975 -17.792415 0 437800 -17.792415 -17.792415 -0.00040712881 0.0011889042 -0.0012039696 -0.001206321 -17.792415 0 437900 -17.792415 -17.792415 -0.0012628751 -0.0027659474 0.00011250758 -0.0011351856 -17.792415 0 438000 -17.792415 -17.792415 7.2998888e-05 4.4624915e-05 0.00012707897 4.729278e-05 -17.792415 0 438100 -17.792415 -17.792415 -6.3114625e-05 -6.4113925e-05 -5.0652408e-05 -7.4577542e-05 -17.792415 0 438199 -17.792415 -17.792415 4.0682817e-09 3.3216134e-07 -4.5866853e-07 1.3871203e-07 -17.792415 0 Loop time of 1.96025 on 1 procs for 922 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7920773234 -17.792414672 -17.792414672 Force two-norm initial, final = 0.0999264 3.39568e-09 Force max component initial, final = 0.0975836 1.95311e-09 Final line search alpha, max atom move = 1 1.95311e-09 Iterations, force evaluations = 922 1841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8407 | 1.8407 | 1.8407 | 0.0 | 93.90 Neigh | 0.015173 | 0.015173 | 0.015173 | 0.0 | 0.77 Comm | 0.025244 | 0.025244 | 0.025244 | 0.0 | 1.29 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0012438 | 0.0012438 | 0.0012438 | 0.0 | 0.06 Other | | 0.07771 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 438199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438199 -17.788089 -17.788089 4.7448795 -2.4596866 0.68892916 16.005396 -17.788089 0 438200 -17.788097 -17.788097 -3.1072024 -4.0520179 -3.1887429 -2.0808465 -17.788097 0 438300 -17.788265 -17.788265 -0.13515558 0.41334045 -0.24342945 -0.57537773 -17.788265 0 438400 -17.788267 -17.788267 0.16520526 0.17790727 0.19712406 0.12058445 -17.788267 0 438500 -17.788267 -17.788267 0.01190712 -0.010595214 -0.0031446097 0.049461183 -17.788267 0 438600 -17.788267 -17.788267 0.035085609 0.050386063 -0.023275748 0.078146512 -17.788267 0 438700 -17.788267 -17.788267 -0.00038415414 -0.00082764203 -0.00031811271 -6.7076672e-06 -17.788267 0 438714 -17.788267 -17.788267 0.00036911577 0.00074231077 0.00031987864 4.5157903e-05 -17.788267 0 Loop time of 1.09805 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7880886679 -17.7882667007 -17.7882667007 Force two-norm initial, final = 0.0701613 3.46242e-06 Force max component initial, final = 0.0681561 3.16172e-06 Final line search alpha, max atom move = 1 3.16172e-06 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0317 | 1.0317 | 1.0317 | 0.0 | 93.96 Neigh | 0.00775 | 0.00775 | 0.00775 | 0.0 | 0.71 Comm | 0.013971 | 0.013971 | 0.013971 | 0.0 | 1.27 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.07 Other | | 0.04373 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438714 -17.785466 -17.785466 2.8617 -1.8283044 0.23308987 10.180314 -17.785466 0 438800 -17.785541 -17.785541 0.20407307 0.20396327 0.23570461 0.17255135 -17.785541 0 438900 -17.785542 -17.785542 0.0016360254 -0.018166667 -0.0053995545 0.028474298 -17.785542 0 439000 -17.785542 -17.785542 0.012644203 -0.025164304 0.01922205 0.043874863 -17.785542 0 439100 -17.785542 -17.785542 0.052231017 0.080570506 -0.02069349 0.096816035 -17.785542 0 439200 -17.785542 -17.785542 -0.00048671069 -0.0021645208 0.0028045834 -0.0021001947 -17.785542 0 439300 -17.785542 -17.785542 0.00082136291 -3.7711912e-05 0.00060296574 0.0018988349 -17.785542 0 439400 -17.785542 -17.785542 -3.7156978e-05 7.8089929e-05 -0.00012202953 -6.7531337e-05 -17.785542 0 439430 -17.785542 -17.785542 4.0884804e-08 -2.5439772e-07 -1.9203668e-08 3.962558e-07 -17.785542 0 Loop time of 1.46802 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7854663527 -17.7855420698 -17.7855420698 Force two-norm initial, final = 0.0448261 2.07805e-08 Force max component initial, final = 0.04336 4.53269e-09 Final line search alpha, max atom move = 0.5 2.26634e-09 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.385 | 1.385 | 1.385 | 0.0 | 94.34 Neigh | 0.004391 | 0.004391 | 0.004391 | 0.0 | 0.30 Comm | 0.018463 | 0.018463 | 0.018463 | 0.0 | 1.26 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.06 Other | | 0.05914 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 439430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439430 -17.784147 -17.784147 1.8058235 -0.6246692 0.38909626 5.6530433 -17.784147 0 439500 -17.784168 -17.784168 0.092718328 -0.15433743 0.23113577 0.20135665 -17.784168 0 439600 -17.784168 -17.784168 0.014973934 -0.011681388 0.026369377 0.030233812 -17.784168 0 439700 -17.784168 -17.784168 -0.00043731426 -0.0013602294 -0.00045911813 0.00050740474 -17.784168 0 439791 -17.784168 -17.784168 -2.9654257e-06 -3.4806718e-06 -3.005518e-06 -2.4100873e-06 -17.784168 0 Loop time of 0.800335 on 1 procs for 361 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7841466281 -17.7841680431 -17.7841680431 Force two-norm initial, final = 0.0246462 7.03607e-07 Force max component initial, final = 0.0240803 2.00056e-07 Final line search alpha, max atom move = 0.5 1.00028e-07 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75246 | 0.75246 | 0.75246 | 0.0 | 94.02 Neigh | 0.0040233 | 0.0040233 | 0.0040233 | 0.0 | 0.50 Comm | 0.010569 | 0.010569 | 0.010569 | 0.0 | 1.32 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.07 Other | | 0.03269 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 439791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439791 -17.784132 -17.784132 0.041818305 0.015005411 -0.0077709067 0.11822041 -17.784132 0 439800 -17.784132 -17.784132 -0.00010599918 -0.00010343921 -0.00027496004 6.0401693e-05 -17.784132 0 439900 -17.784132 -17.784132 -0.0011570716 -0.00092253887 -0.0016110868 -0.00093758903 -17.784132 0 439971 -17.784132 -17.784132 0.00026120304 0.00039126058 0.0011895559 -0.00079720738 -17.784132 0 Loop time of 0.361742 on 1 procs for 180 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 = -17.7841315568 -17.7841315665 -17.7841315665 Force two-norm initial, final = 0.000516425 6.34237e-06 Force max component initial, final = 0.000503619 5.06752e-06 Final line search alpha, max atom move = 1 5.06752e-06 Iterations, force evaluations = 180 359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34267 | 0.34267 | 0.34267 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044615 | 0.0044615 | 0.0044615 | 0.0 | 1.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00021386 | 0.00021386 | 0.00021386 | 0.0 | 0.06 Other | | 0.01435 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439971 -17.785413 -17.785413 -1.675579 0.63396422 -0.39112158 -5.2695797 -17.785413 0 440000 -17.78543 -17.78543 0.30610086 1.1143523 -0.044131805 -0.15191795 -17.78543 0 440100 -17.785432 -17.785432 0.04950735 0.13794655 0.086219761 -0.075644256 -17.785432 0 440200 -17.785432 -17.785432 -0.041226445 -0.11007241 0.0016597626 -0.015266692 -17.785432 0 440300 -17.785432 -17.785432 -0.012607145 -0.019016831 -0.031546803 0.012742198 -17.785432 0 440400 -17.785432 -17.785432 -0.0042008409 -0.0040956038 -0.00937921 0.00087229114 -17.785432 0 440500 -17.785432 -17.785432 0.003810325 0.0071537867 0.0034114719 0.00086571652 -17.785432 0 440600 -17.785432 -17.785432 -0.00032332753 -0.00023124177 -0.00030864485 -0.00043009597 -17.785432 0 440677 -17.785432 -17.785432 -4.3905326e-08 -3.2791721e-07 1.4931439e-07 4.6886841e-08 -17.785432 0 Loop time of 1.4687 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7854127853 -17.7854320557 -17.7854320557 Force two-norm initial, final = 0.0230078 9.49524e-08 Force max component initial, final = 0.0224485 1.97583e-08 Final line search alpha, max atom move = 0.5 9.87916e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.388 | 1.388 | 1.388 | 0.0 | 94.51 Neigh | 0.0024538 | 0.0024538 | 0.0024538 | 0.0 | 0.17 Comm | 0.019125 | 0.019125 | 0.019125 | 0.0 | 1.30 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00091171 | 0.00091171 | 0.00091171 | 0.0 | 0.06 Other | | 0.05803 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 440677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440677 -17.788003 -17.788003 -3.3517342 1.2159684 -0.76846196 -10.502709 -17.788003 0 440700 -17.788075 -17.788075 -1.6128695 -2.5484322 -2.596792 0.30661576 -17.788075 0 440800 -17.788085 -17.788085 -0.051628833 0.12865602 -0.72451432 0.44097181 -17.788085 0 440900 -17.788088 -17.788088 -0.088889962 -0.39695786 -0.088150176 0.21843815 -17.788088 0 441000 -17.788089 -17.788089 -0.015443372 -0.083303181 0.0064163619 0.030556702 -17.788089 0 441100 -17.788089 -17.788089 -0.0059927288 0.019174819 -0.024791497 -0.012361509 -17.788089 0 441200 -17.788089 -17.788089 -6.3568737e-05 -0.00027125532 0.00035160072 -0.00027105161 -17.788089 0 441300 -17.788089 -17.788089 2.1627772e-05 1.5094825e-05 1.057504e-05 3.921345e-05 -17.788089 0 441339 -17.788089 -17.788089 -4.5581525e-07 -5.2815807e-06 5.4815113e-06 -1.5673763e-06 -17.788089 0 Loop time of 1.34548 on 1 procs for 662 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7880027187 -17.7880889371 -17.7880889371 Force two-norm initial, final = 0.0458294 4.08049e-08 Force max component initial, final = 0.0447386 2.33467e-08 Final line search alpha, max atom move = 1 2.33467e-08 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2698 | 1.2698 | 1.2698 | 0.0 | 94.38 Neigh | 0.0043156 | 0.0043156 | 0.0043156 | 0.0 | 0.32 Comm | 0.017654 | 0.017654 | 0.017654 | 0.0 | 1.31 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00085139 | 0.00085139 | 0.00085139 | 0.0 | 0.06 Other | | 0.0527 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 441339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441339 -17.791953 -17.791953 -5.0051033 1.7581963 -1.152264 -15.621242 -17.791953 0 441400 -17.792123 -17.792123 -0.075175295 -0.42789036 -0.24774613 0.45011061 -17.792123 0 441500 -17.792126 -17.792126 -0.054634717 -0.10807366 -0.03436054 -0.021469948 -17.792126 0 441600 -17.792128 -17.792128 0.0026682004 0.0057387958 -0.0016606942 0.0039264995 -17.792128 0 441700 -17.792128 -17.792128 0.00201191 0.0095815987 -0.003712363 0.00016649435 -17.792128 0 441800 -17.792128 -17.792128 -0.0021777683 -0.003189486 -0.0027707435 -0.00057307551 -17.792128 0 441900 -17.792128 -17.792128 0.00055198924 0.00039860333 0.00050642174 0.00075094263 -17.792128 0 442000 -17.792128 -17.792128 -0.00017519187 0.00013781767 -0.00044323814 -0.00022015513 -17.792128 0 442011 -17.792128 -17.792128 9.5676566e-06 0.00013969091 0.00017889681 -0.00028988475 -17.792128 0 Loop time of 1.35623 on 1 procs for 672 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7919526074 -17.7921282975 -17.7921282975 Force two-norm initial, final = 0.0681391 1.6364e-06 Force max component initial, final = 0.0665315 1.23464e-06 Final line search alpha, max atom move = 1 1.23464e-06 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2732 | 1.2732 | 1.2732 | 0.0 | 93.88 Neigh | 0.0098145 | 0.0098145 | 0.0098145 | 0.0 | 0.72 Comm | 0.01848 | 0.01848 | 0.01848 | 0.0 | 1.36 Output | 0.00019956 | 0.00019956 | 0.00019956 | 0.0 | 0.01 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.06 Other | | 0.05368 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442011 -17.797249 -17.797249 -5.8428384 3.1571419 -1.313922 -19.371735 -17.797249 0 442100 -17.797549 -17.797549 -0.67623577 -1.0907766 -0.33508193 -0.6028488 -17.797549 0 442200 -17.797552 -17.797552 0.0061291743 -0.015155688 0.017386653 0.016156558 -17.797552 0 442300 -17.797552 -17.797552 -0.070360401 -0.11050391 -0.079567914 -0.021009376 -17.797552 0 442400 -17.797552 -17.797552 -0.00021100341 -0.00011607976 -0.00027557756 -0.00024135291 -17.797552 0 442500 -17.797552 -17.797552 -4.7428618e-06 -4.2477738e-06 -4.7362621e-06 -5.2445494e-06 -17.797552 0 442562 -17.797552 -17.797552 -6.551201e-08 4.0410803e-07 -2.2331689e-07 -3.7732716e-07 -17.797552 0 Loop time of 1.22211 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7972487256 -17.7975524075 -17.7975524075 Force two-norm initial, final = 0.085126 2.56837e-09 Force max component initial, final = 0.0824881 1.72024e-09 Final line search alpha, max atom move = 1 1.72024e-09 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1473 | 1.1473 | 1.1473 | 0.0 | 93.88 Neigh | 0.0099974 | 0.0099974 | 0.0099974 | 0.0 | 0.82 Comm | 0.016059 | 0.016059 | 0.016059 | 0.0 | 1.31 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.06 Other | | 0.04796 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442562 -17.803956 -17.803956 -7.3754485 3.5177552 -1.6784678 -23.965633 -17.803956 0 442600 -17.804374 -17.804374 -0.010499921 -0.19036557 0.33330738 -0.17444157 -17.804374 0 442700 -17.804406 -17.804406 0.2694674 0.35313544 0.099368604 0.35589815 -17.804406 0 442800 -17.804406 -17.804406 -0.030038213 -0.044369573 -0.015290761 -0.030454305 -17.804406 0 442900 -17.804406 -17.804406 -0.013549052 0.023544448 -0.035656811 -0.028534794 -17.804406 0 443000 -17.804406 -17.804406 0.0013884227 -0.00033646994 0.0049857424 -0.00048400433 -17.804406 0 443100 -17.804406 -17.804406 0.0011048719 0.00058959861 0.00082362192 0.0019013951 -17.804406 0 443118 -17.804406 -17.804406 0.00031347685 0.0004645874 0.0003258537 0.00014998943 -17.804406 0 Loop time of 1.15755 on 1 procs for 556 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8039558361 -17.80440581 -17.80440581 Force two-norm initial, final = 0.105043 5.41358e-06 Force max component initial, final = 0.102022 1.97703e-06 Final line search alpha, max atom move = 1 1.97703e-06 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0792 | 1.0792 | 1.0792 | 0.0 | 93.23 Neigh | 0.014926 | 0.014926 | 0.014926 | 0.0 | 1.29 Comm | 0.016222 | 0.016222 | 0.016222 | 0.0 | 1.40 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0008142 | 0.0008142 | 0.0008142 | 0.0 | 0.07 Other | | 0.04626 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 443118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443118 -17.811952 -17.811952 -9.0936813 3.4893649 -1.9326582 -28.83775 -17.811952 0 443200 -17.812564 -17.812564 0.28195995 0.31562801 1.7195337 -1.1892819 -17.812564 0 443300 -17.812585 -17.812585 -0.24986596 0.3154976 0.59390114 -1.6589966 -17.812585 0 443400 -17.812591 -17.812591 -0.10601789 -0.18390527 -0.0084658456 -0.12568256 -17.812591 0 443500 -17.812592 -17.812592 0.012054588 0.016475446 0.025584149 -0.0058958296 -17.812592 0 443600 -17.812592 -17.812592 -0.0028816165 -0.0046717142 -0.010355374 0.006382239 -17.812592 0 443700 -17.812592 -17.812592 -0.0090160213 -0.015077407 -0.0083955429 -0.0035751135 -17.812592 0 443800 -17.812592 -17.812592 -0.00046892845 -0.00079407906 -0.0006465687 3.3862412e-05 -17.812592 0 443828 -17.812592 -17.812592 0.00012707724 -6.3002413e-05 0.00030134756 0.00014288658 -17.812592 0 Loop time of 1.51476 on 1 procs for 710 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8119523424 -17.8125920621 -17.8125920621 Force two-norm initial, final = 0.125826 3.07424e-06 Force max component initial, final = 0.122725 1.28203e-06 Final line search alpha, max atom move = 1 1.28203e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4125 | 1.4125 | 1.4125 | 0.0 | 93.25 Neigh | 0.020823 | 0.020823 | 0.020823 | 0.0 | 1.37 Comm | 0.01998 | 0.01998 | 0.01998 | 0.0 | 1.32 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00090671 | 0.00090671 | 0.00090671 | 0.0 | 0.06 Other | | 0.06041 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 443828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443828 -17.821166 -17.821166 -11.710232 1.308991 -3.1208393 -33.318848 -17.821166 0 443900 -17.821967 -17.821967 -0.20168602 2.671731 -0.24027986 -3.0365092 -17.821967 0 444000 -17.821991 -17.821991 -0.4371835 -0.20747306 -0.2553262 -0.84875124 -17.821991 0 444100 -17.822001 -17.822001 0.41823836 0.59257655 0.28225888 0.37987967 -17.822001 0 444200 -17.82201 -17.82201 0.14517932 0.26209799 -0.060847238 0.23428722 -17.82201 0 444300 -17.822011 -17.822011 -0.041765099 -0.060257094 -0.011895904 -0.053142298 -17.822011 0 444400 -17.822011 -17.822011 -0.019561139 0.0065450442 -0.023442062 -0.041786398 -17.822011 0 444500 -17.822011 -17.822011 -0.0090566814 0.0021344302 0.012581535 -0.04188601 -17.822011 0 444600 -17.822011 -17.822011 0.00025258795 -8.0832807e-05 8.7469575e-05 0.00075112708 -17.822011 0 444700 -17.822011 -17.822011 0.0011923716 -0.0016675884 0.0028026297 0.0024420734 -17.822011 0 444800 -17.822011 -17.822011 5.5648778e-05 1.8807915e-05 0.00013773761 1.0400808e-05 -17.822011 0 444828 -17.822011 -17.822011 3.3956028e-05 5.3878954e-05 -3.4889022e-05 8.2878153e-05 -17.822011 0 Loop time of 2.15486 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8211664213 -17.8220111494 -17.8220111494 Force two-norm initial, final = 0.144652 5.18386e-07 Force max component initial, final = 0.141743 3.52581e-07 Final line search alpha, max atom move = 1 3.52581e-07 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0131 | 2.0131 | 2.0131 | 0.0 | 93.42 Neigh | 0.026499 | 0.026499 | 0.026499 | 0.0 | 1.23 Comm | 0.028127 | 0.028127 | 0.028127 | 0.0 | 1.31 Output | 0.00024962 | 0.00024962 | 0.00024962 | 0.0 | 0.01 Modify | 0.0012591 | 0.0012591 | 0.0012591 | 0.0 | 0.06 Other | | 0.08559 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 444828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444828 -17.831267 -17.831267 -11.637144 1.8062318 -2.7191389 -33.998526 -17.831267 0 444900 -17.83217 -17.83217 4.1398156 0.731975 6.1407348 5.5467372 -17.83217 0 445000 -17.832188 -17.832188 -0.011598984 -0.05117431 0.017252947 -0.00087558854 -17.832188 0 445100 -17.832188 -17.832188 -0.0065893144 -0.0029649935 0.0037507259 -0.020553676 -17.832188 0 445200 -17.832189 -17.832189 -0.0033022614 -0.0044490235 -0.0024240252 -0.0030337355 -17.832189 0 445300 -17.832189 -17.832189 0.0038012203 -0.0019265585 0.0033448113 0.0099854081 -17.832189 0 445400 -17.832189 -17.832189 0.00060866678 0.0029368318 -0.0020351775 0.00092434603 -17.832189 0 445459 -17.832189 -17.832189 -6.94325e-05 -0.00025918983 0.00017386004 -0.00012296772 -17.832189 0 Loop time of 1.37818 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8312671168 -17.8321885143 -17.8321885143 Force two-norm initial, final = 0.147619 1.68462e-06 Force max component initial, final = 0.144569 1.10153e-06 Final line search alpha, max atom move = 1 1.10153e-06 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2888 | 1.2888 | 1.2888 | 0.0 | 93.52 Neigh | 0.01554 | 0.01554 | 0.01554 | 0.0 | 1.13 Comm | 0.018065 | 0.018065 | 0.018065 | 0.0 | 1.31 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.00084138 | 0.00084138 | 0.00084138 | 0.0 | 0.06 Other | | 0.05471 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 445459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445459 -17.841453 -17.841453 -11.490367 2.3576908 -3.6077115 -33.22108 -17.841453 0 445500 -17.842298 -17.842298 0.22723276 -0.20857169 0.72729977 0.16297021 -17.842298 0 445600 -17.842345 -17.842345 -0.016355111 -0.014981098 0.25991363 -0.29399787 -17.842345 0 445700 -17.842346 -17.842346 -0.013702387 -0.0097288706 -0.021947091 -0.0094311993 -17.842346 0 445800 -17.842346 -17.842346 -0.00066540729 0.0010493715 -0.0067588423 0.003713249 -17.842346 0 445900 -17.842346 -17.842346 -5.2749219e-05 -8.8966995e-05 4.2762759e-07 -6.9708289e-05 -17.842346 0 445949 -17.842346 -17.842346 0.00015986423 0.00017413556 0.00013828798 0.00016716916 -17.842346 0 Loop time of 1.05785 on 1 procs for 490 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8414528636 -17.842345756 -17.842345756 Force two-norm initial, final = 0.144765 1.23637e-06 Force max component initial, final = 0.141201 7.39718e-07 Final line search alpha, max atom move = 1 7.39718e-07 Iterations, force evaluations = 490 979 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97962 | 0.97962 | 0.97962 | 0.0 | 92.61 Neigh | 0.021469 | 0.021469 | 0.021469 | 0.0 | 2.03 Comm | 0.014716 | 0.014716 | 0.014716 | 0.0 | 1.39 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.07 Other | | 0.04124 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 445949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445949 -17.85058 -17.85058 -9.7451107 2.0232708 -2.5146052 -28.743998 -17.85058 0 446000 -17.85122 -17.85122 -0.17107189 -0.11449366 0.34043779 -0.73915981 -17.85122 0 446100 -17.851247 -17.851247 0.0027532313 -0.081558139 -0.01600347 0.1058213 -17.851247 0 446200 -17.851248 -17.851248 0.087526379 0.037115453 0.12585336 0.099610325 -17.851248 0 446300 -17.851249 -17.851249 0.035143552 0.056810435 0.0049787475 0.043641474 -17.851249 0 446400 -17.85125 -17.85125 -0.009336717 -0.006467022 -0.010039112 -0.011504017 -17.85125 0 446421 -17.85125 -17.85125 0.0005865273 0.00025222427 0.00081751572 0.00068984191 -17.85125 0 Loop time of 1.01245 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 = -17.8505797663 -17.8512500333 -17.8512500333 Force two-norm initial, final = 0.125 6.46135e-06 Force max component initial, final = 0.12212 3.47227e-06 Final line search alpha, max atom move = 1 3.47227e-06 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94233 | 0.94233 | 0.94233 | 0.0 | 93.07 Neigh | 0.016613 | 0.016613 | 0.016613 | 0.0 | 1.64 Comm | 0.013492 | 0.013492 | 0.013492 | 0.0 | 1.33 Output | 0.00010157 | 0.00010157 | 0.00010157 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.06 Other | | 0.03928 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 42 Dangerous builds = 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 : 446421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446421 -17.857091 -17.857091 -7.1511954 0.098777528 -1.6377871 -19.914577 -17.857091 0 446500 -17.857397 -17.857397 0.052503471 0.26954803 0.61140691 -0.72344453 -17.857397 0 446600 -17.857401 -17.857401 0.17263492 0.055325441 0.35681161 0.1057677 -17.857401 0 446700 -17.857403 -17.857403 -0.021272325 -0.081344561 0.24968099 -0.23215341 -17.857403 0 446800 -17.857406 -17.857406 0.02023707 0.49586614 -0.01953812 -0.41561681 -17.857406 0 446900 -17.857407 -17.857407 0.0054776146 0.0043793796 -0.0039991852 0.01605265 -17.857407 0 447000 -17.857407 -17.857407 0.00011044684 0.00026991439 -8.2801052e-05 0.00014422717 -17.857407 0 447100 -17.857407 -17.857407 9.4148732e-05 2.96896e-05 0.00014209705 0.00011065955 -17.857407 0 447132 -17.857407 -17.857407 5.6150161e-08 3.9681237e-06 -2.4733639e-06 -1.3263093e-06 -17.857407 0 Loop time of 1.51201 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.8570908508 -17.8574065271 -17.8574065271 Force two-norm initial, final = 0.0863542 2.68628e-08 Force max component initial, final = 0.0845784 1.68474e-08 Final line search alpha, max atom move = 0.5 8.42368e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4209 | 1.4209 | 1.4209 | 0.0 | 93.97 Neigh | 0.011034 | 0.011034 | 0.011034 | 0.0 | 0.73 Comm | 0.019201 | 0.019201 | 0.019201 | 0.0 | 1.27 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00096607 | 0.00096607 | 0.00096607 | 0.0 | 0.06 Other | | 0.05979 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 29 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 : 447132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447132 -17.859282 -17.859282 -2.1213217 -0.014442528 -0.26910723 -6.0804153 -17.859282 0 447200 -17.85931 -17.85931 0.087014428 -0.082160157 0.096653244 0.2465502 -17.85931 0 447300 -17.85931 -17.85931 -0.030991429 -0.045846998 -0.037723948 -0.0094033394 -17.85931 0 447400 -17.85931 -17.85931 -0.0024905786 0.0006219979 0.004535913 -0.012629647 -17.85931 0 447500 -17.859311 -17.859311 0.0083549197 0.012660637 0.0063424352 0.0060616873 -17.859311 0 447600 -17.859311 -17.859311 0.0035395397 0.003677404 0.0022992435 0.0046419715 -17.859311 0 447628 -17.859311 -17.859311 -1.5584022e-05 5.0467573e-05 7.8346518e-05 -0.00017556616 -17.859311 0 Loop time of 1.02953 on 1 procs for 496 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8592822378 -17.8593105019 -17.8593105019 Force two-norm initial, final = 0.026301 1.06917e-06 Force max component initial, final = 0.0258177 7.45474e-07 Final line search alpha, max atom move = 1 7.45474e-07 Iterations, force evaluations = 496 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97351 | 0.97351 | 0.97351 | 0.0 | 94.56 Neigh | 0.0022497 | 0.0022497 | 0.0022497 | 0.0 | 0.22 Comm | 0.012524 | 0.012524 | 0.012524 | 0.0 | 1.22 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00061131 | 0.00061131 | 0.00061131 | 0.0 | 0.06 Other | | 0.04052 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 447628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447628 -17.856403 -17.856403 3.7859032 -0.17544183 1.3478054 10.185346 -17.856403 0 447700 -17.856479 -17.856479 -0.030399403 -0.011668705 -0.04528279 -0.034246713 -17.856479 0 447800 -17.85648 -17.85648 -0.0081694386 -0.029793567 0.047458142 -0.042172891 -17.85648 0 447900 -17.85648 -17.85648 -0.00031763957 3.2842716e-05 -0.0052468427 0.0042610813 -17.85648 0 448000 -17.85648 -17.85648 -0.0011451556 -0.00025603998 -0.0025996084 -0.00057981841 -17.85648 0 448100 -17.85648 -17.85648 -3.6960174e-05 -9.7293029e-05 7.6503098e-05 -9.009059e-05 -17.85648 0 448200 -17.85648 -17.85648 2.6130152e-06 1.4573111e-06 5.9323924e-06 4.4934207e-07 -17.85648 0 448293 -17.85648 -17.85648 7.3402152e-07 5.9150574e-07 9.4552304e-07 6.6503577e-07 -17.85648 0 Loop time of 1.38285 on 1 procs for 665 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8564029404 -17.8564796377 -17.8564796377 Force two-norm initial, final = 0.0444096 5.51873e-09 Force max component initial, final = 0.0432444 4.01481e-09 Final line search alpha, max atom move = 1 4.01481e-09 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.304 | 1.304 | 1.304 | 0.0 | 94.30 Neigh | 0.0062101 | 0.0062101 | 0.0062101 | 0.0 | 0.45 Comm | 0.017277 | 0.017277 | 0.017277 | 0.0 | 1.25 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.06 Other | | 0.05436 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 448293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448293 -17.849318 -17.849318 8.3694981 -2.1047327 2.5742839 24.638943 -17.849318 0 448300 -17.849609 -17.849609 1.6673393 0.012801334 0.90555914 4.0836573 -17.849609 0 448400 -17.849737 -17.849737 0.070260021 -0.73105817 0.20305498 0.73878325 -17.849737 0 448500 -17.849741 -17.849741 0.11397954 -0.024636816 -0.064606934 0.43118238 -17.849741 0 448600 -17.849741 -17.849741 0.10431951 0.069588685 -0.069062366 0.3124322 -17.849741 0 448700 -17.849742 -17.849742 -0.067006502 -0.030374563 -0.1178805 -0.052764447 -17.849742 0 448800 -17.849743 -17.849743 0.011027908 -0.0057693527 0.030475508 0.0083775687 -17.849743 0 448900 -17.849743 -17.849743 -0.00080543322 0.0043471175 -0.017645296 0.010881879 -17.849743 0 449000 -17.849743 -17.849743 -0.00059155504 0.010695474 -0.0081075551 -0.0043625842 -17.849743 0 449100 -17.849743 -17.849743 -0.00022751112 -0.0023000012 0.00047505804 0.0011424098 -17.849743 0 449186 -17.849743 -17.849743 0.00013768643 0.00022773587 6.2426835e-05 0.00012289657 -17.849743 0 Loop time of 1.85815 on 1 procs for 893 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8493178522 -17.8497425158 -17.8497425158 Force two-norm initial, final = 0.10744 1.1535e-06 Force max component initial, final = 0.104623 9.67391e-07 Final line search alpha, max atom move = 1 9.67391e-07 Iterations, force evaluations = 893 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7454 | 1.7454 | 1.7454 | 0.0 | 93.93 Neigh | 0.01436 | 0.01436 | 0.01436 | 0.0 | 0.77 Comm | 0.023893 | 0.023893 | 0.023893 | 0.0 | 1.29 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0012069 | 0.0012069 | 0.0012069 | 0.0 | 0.06 Other | | 0.07308 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 449186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449186 -17.839779 -17.839779 11.677738 -2.912198 3.4199053 34.525507 -17.839779 0 449200 -17.84042 -17.84042 1.057638 1.281775 0.95180955 0.93932946 -17.84042 0 449300 -17.840561 -17.840561 0.29557093 0.18280657 -0.21372486 0.91763108 -17.840561 0 449400 -17.840565 -17.840565 0.12317825 0.19520452 0.17750181 -0.0031715646 -17.840565 0 449500 -17.840566 -17.840566 0.11321571 0.066913969 0.23785181 0.034881363 -17.840566 0 449600 -17.840573 -17.840573 -0.23263921 -0.15908386 -0.25635135 -0.28248242 -17.840573 0 449700 -17.840574 -17.840574 0.036353088 0.047260183 -0.12416775 0.18596683 -17.840574 0 449800 -17.840575 -17.840575 0.01152154 0.013889211 0.009101749 0.011573658 -17.840575 0 449900 -17.840575 -17.840575 -9.2581878e-05 -2.3181612e-05 -5.3745158e-05 -0.00020081886 -17.840575 0 449940 -17.840575 -17.840575 2.677429e-05 1.8165088e-05 -0.00027889181 0.00034104959 -17.840575 0 Loop time of 1.59357 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 = -17.8397788582 -17.8405747989 -17.8405747989 Force two-norm initial, final = 0.150452 1.98985e-06 Force max component initial, final = 0.146641 1.44845e-06 Final line search alpha, max atom move = 1 1.44845e-06 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.49 | 1.49 | 1.49 | 0.0 | 93.50 Neigh | 0.018123 | 0.018123 | 0.018123 | 0.0 | 1.14 Comm | 0.020818 | 0.020818 | 0.020818 | 0.0 | 1.31 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.06 Other | | 0.0635 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 449940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449940 -17.829516 -17.829516 13.444146 -2.4693609 3.7303507 39.071449 -17.829516 0 450000 -17.830469 -17.830469 -0.16382552 -1.5199765 1.4752202 -0.44672027 -17.830469 0 450100 -17.830505 -17.830505 0.19481546 -0.090546505 0.59178607 0.083206831 -17.830505 0 450200 -17.830506 -17.830506 0.036859712 0.04691842 -0.038555356 0.10221607 -17.830506 0 450300 -17.830506 -17.830506 0.090203668 0.12372068 0.043483846 0.10340648 -17.830506 0 450400 -17.830507 -17.830507 -0.0064692637 -0.010646589 -0.0095096622 0.00074845977 -17.830507 0 450500 -17.830507 -17.830507 0.00013313281 -6.4376343e-05 0.00059990944 -0.00013613468 -17.830507 0 450551 -17.830507 -17.830507 -3.9943459e-05 0.00025474006 0.00095028959 -0.00132486 -17.830507 0 Loop time of 1.28185 on 1 procs for 611 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8295164456 -17.830506872 -17.830506872 Force two-norm initial, final = 0.169949 7.11426e-06 Force max component initial, final = 0.166009 5.62894e-06 Final line search alpha, max atom move = 1 5.62894e-06 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1889 | 1.1889 | 1.1889 | 0.0 | 92.75 Neigh | 0.021984 | 0.021984 | 0.021984 | 0.0 | 1.72 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 1.42 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.07 Other | | 0.05163 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 450551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450551 -17.824702 -17.824702 6.9637407 1.6046067 -1.2911298 20.577745 -17.824702 0 450600 -17.824973 -17.824973 0.15448182 -0.26300607 0.32004174 0.40640979 -17.824973 0 450700 -17.824985 -17.824985 -0.0026280587 0.013299483 -0.028719993 0.0075363339 -17.824985 0 450800 -17.824985 -17.824985 -0.041388031 -0.072075912 0.049094214 -0.10118239 -17.824985 0 450900 -17.824985 -17.824985 0.032365567 0.00092813411 0.050983853 0.045184715 -17.824985 0 451000 -17.824985 -17.824985 0.0016117375 0.0042145666 0.00045571587 0.00016493012 -17.824985 0 451003 -17.824985 -17.824985 -0.00092750728 -0.0010997653 -0.0017115521 2.8795551e-05 -17.824985 0 Loop time of 0.934241 on 1 procs for 452 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8247019942 -17.8249853936 -17.8249853936 Force two-norm initial, final = 0.0893712 1.06499e-05 Force max component initial, final = 0.0874701 7.27724e-06 Final line search alpha, max atom move = 1 7.27724e-06 Iterations, force evaluations = 452 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8695 | 0.8695 | 0.8695 | 0.0 | 93.07 Neigh | 0.014879 | 0.014879 | 0.014879 | 0.0 | 1.59 Comm | 0.012262 | 0.012262 | 0.012262 | 0.0 | 1.31 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.06 Other | | 0.03699 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 34 Dangerous builds = 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 : 451003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451003 -17.813933 -17.813933 13.312041 -3.2915205 2.9441702 40.283473 -17.813933 0 451100 -17.814962 -17.814962 0.057009832 -0.14220429 0.1696218 0.14361198 -17.814962 0 451200 -17.814968 -17.814968 -0.038333179 -0.048690484 -0.0085047759 -0.057804276 -17.814968 0 451300 -17.814969 -17.814969 -0.027757453 -0.041542805 0.021477259 -0.063206812 -17.814969 0 451400 -17.814969 -17.814969 0.10591967 0.14632705 0.048301964 0.12313 -17.814969 0 451500 -17.814969 -17.814969 -0.02254511 0.0067232961 -0.043762247 -0.030596381 -17.814969 0 451600 -17.814969 -17.814969 -0.0020322175 -0.01437556 0.008627472 -0.00034856497 -17.814969 0 451700 -17.814969 -17.814969 0.0011105711 0.0018857816 -0.00050823164 0.0019541632 -17.814969 0 451800 -17.814969 -17.814969 0.00020002179 0.00049045652 -5.6059081e-05 0.00016566795 -17.814969 0 451881 -17.814969 -17.814969 -0.00021742493 -5.6246604e-05 -0.00034284548 -0.0002531827 -17.814969 0 Loop time of 1.88281 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 = -17.8139331611 -17.8149689116 -17.8149689116 Force two-norm initial, final = 0.175138 1.83066e-06 Force max component initial, final = 0.171274 1.45824e-06 Final line search alpha, max atom move = 1 1.45824e-06 Iterations, force evaluations = 878 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7584 | 1.7584 | 1.7584 | 0.0 | 93.39 Neigh | 0.023129 | 0.023129 | 0.023129 | 0.0 | 1.23 Comm | 0.024805 | 0.024805 | 0.024805 | 0.0 | 1.32 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.0011771 | 0.0011771 | 0.0011771 | 0.0 | 0.06 Other | | 0.07512 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 49 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 : 451881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451881 -17.805191 -17.805191 11.947905 -3.5689506 2.8939033 36.518762 -17.805191 0 451900 -17.805903 -17.805903 0.66289974 0.77852991 0.76594104 0.44422826 -17.805903 0 452000 -17.806028 -17.806028 -0.077227072 -0.043556957 -0.19858041 0.010456146 -17.806028 0 452100 -17.806028 -17.806028 0.027659764 0.094396242 -0.036619502 0.025202553 -17.806028 0 452200 -17.806028 -17.806028 -0.051887836 0.0030730824 -0.088709843 -0.070026748 -17.806028 0 452300 -17.806029 -17.806029 -0.0420765 -0.066541432 -0.014684253 -0.045003815 -17.806029 0 452400 -17.806029 -17.806029 0.00033804401 0.0010648984 0.00033523481 -0.00038600117 -17.806029 0 452480 -17.806029 -17.806029 4.6304544e-05 -0.00018196909 1.1340708e-05 0.00030954201 -17.806029 0 Loop time of 1.288 on 1 procs for 599 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8051913464 -17.8060285466 -17.8060285466 Force two-norm initial, final = 0.15907 1.53448e-06 Force max component initial, final = 0.155339 1.31665e-06 Final line search alpha, max atom move = 1 1.31665e-06 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2065 | 1.2065 | 1.2065 | 0.0 | 93.67 Neigh | 0.014139 | 0.014139 | 0.014139 | 0.0 | 1.10 Comm | 0.016278 | 0.016278 | 0.016278 | 0.0 | 1.26 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.06 Other | | 0.05018 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 32 Dangerous builds = 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 : 452480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452480 -17.797801 -17.797801 10.961703 -2.486888 2.7730446 32.598952 -17.797801 0 452500 -17.798351 -17.798351 -1.1572178 1.4662594 -5.9310025 0.99308977 -17.798351 0 452600 -17.798449 -17.798449 0.1395105 -0.0020133763 0.23831967 0.18222521 -17.798449 0 452700 -17.79845 -17.79845 -0.013419449 -0.061028846 -0.0086229465 0.029393444 -17.79845 0 452800 -17.79845 -17.79845 -0.0056699409 -0.015519313 -0.00053647889 -0.00095403064 -17.79845 0 452900 -17.79845 -17.79845 0.0011802147 -0.0012774974 0.0035444014 0.00127374 -17.79845 0 453000 -17.79845 -17.79845 5.3689386e-05 -0.00021933793 5.4104727e-05 0.00032630136 -17.79845 0 453019 -17.79845 -17.79845 -8.1627259e-06 0.00028249816 -0.00022231835 -8.4667987e-05 -17.79845 0 Loop time of 1.12863 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 = -17.7978011547 -17.7984502245 -17.7984502245 Force two-norm initial, final = 0.141712 1.58033e-06 Force max component initial, final = 0.138722 1.20267e-06 Final line search alpha, max atom move = 1 1.20267e-06 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.053 | 1.053 | 1.053 | 0.0 | 93.30 Neigh | 0.016094 | 0.016094 | 0.016094 | 0.0 | 1.43 Comm | 0.014758 | 0.014758 | 0.014758 | 0.0 | 1.31 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.06 Other | | 0.04394 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 36 Dangerous builds = 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 : 453019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453019 -17.791849 -17.791849 8.3043709 -2.6389432 1.7517599 25.800296 -17.791849 0 453100 -17.792268 -17.792268 0.030135506 1.5838295 -0.55237987 -0.94104311 -17.792268 0 453200 -17.792273 -17.792273 0.0068336797 0.014525318 0.0002681336 0.0057075873 -17.792273 0 453300 -17.792273 -17.792273 0.0084337104 0.027481337 -0.014308867 0.012128662 -17.792273 0 453400 -17.792273 -17.792273 -0.012382531 -0.021376477 -0.015213548 -0.00055756965 -17.792273 0 453500 -17.792273 -17.792273 0.0018174496 -0.0045361444 8.0697245e-05 0.0099077959 -17.792273 0 453600 -17.792273 -17.792273 0.0073240814 0.0083011127 0.0088600812 0.0048110503 -17.792273 0 453700 -17.792273 -17.792273 0.00054460859 0.0043752532 0.005602069 -0.0083434964 -17.792273 0 453800 -17.792273 -17.792273 -2.6573473e-05 -0.00018863351 0.00021986933 -0.00011095624 -17.792273 0 453883 -17.792273 -17.792273 -1.8582849e-05 -1.4888318e-05 -4.679618e-05 5.9359507e-06 -17.792273 0 Loop time of 1.77371 on 1 procs for 864 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7918494167 -17.7922733992 -17.7922733992 Force two-norm initial, final = 0.112361 2.11643e-07 Force max component initial, final = 0.109833 1.99269e-07 Final line search alpha, max atom move = 1 1.99269e-07 Iterations, force evaluations = 864 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.664 | 1.664 | 1.664 | 0.0 | 93.81 Neigh | 0.015259 | 0.015259 | 0.015259 | 0.0 | 0.86 Comm | 0.02291 | 0.02291 | 0.02291 | 0.0 | 1.29 Output | 0.00017834 | 0.00017834 | 0.00017834 | 0.0 | 0.01 Modify | 0.0011165 | 0.0011165 | 0.0011165 | 0.0 | 0.06 Other | | 0.07028 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 453883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453883 -17.78722 -17.78722 6.4067916 -2.1189921 1.3429662 19.9964 -17.78722 0 453900 -17.787438 -17.787438 -0.64339248 -1.1762038 -0.52099945 -0.23297422 -17.787438 0 454000 -17.787468 -17.787468 -0.64539087 -0.088933402 -0.82606668 -1.0211725 -17.787468 0 454100 -17.787478 -17.787478 0.025668069 0.018648051 0.0049997405 0.053356416 -17.787478 0 454200 -17.787478 -17.787478 -0.0071665046 -0.010739517 -0.012299241 0.0015392448 -17.787478 0 454300 -17.787478 -17.787478 0.012976681 0.0042576452 0.035639168 -0.00096676991 -17.787478 0 454400 -17.787478 -17.787478 0.00038512575 -0.0011051329 0.00092733933 0.0013331709 -17.787478 0 454500 -17.787478 -17.787478 -0.0030779794 -0.0019688176 -0.0042112754 -0.0030538453 -17.787478 0 454589 -17.787478 -17.787478 -2.4437827e-08 -4.0701695e-07 5.6690133e-07 -2.3319786e-07 -17.787478 0 Loop time of 1.47669 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7872204097 -17.7874778264 -17.7874778264 Force two-norm initial, final = 0.0871176 8.96469e-08 Force max component initial, final = 0.0851516 1.65202e-08 Final line search alpha, max atom move = 0.5 8.26009e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3871 | 1.3871 | 1.3871 | 0.0 | 93.93 Neigh | 0.011688 | 0.011688 | 0.011688 | 0.0 | 0.79 Comm | 0.018899 | 0.018899 | 0.018899 | 0.0 | 1.28 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.06 Other | | 0.05797 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 29 Dangerous builds = 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 : 454589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454589 -17.78397 -17.78397 3.7594281 -2.1074118 0.36430626 13.02139 -17.78397 0 454600 -17.784067 -17.784067 -0.52696355 -0.10291817 -0.8451422 -0.63283027 -17.784067 0 454700 -17.784089 -17.784089 -0.036023333 0.0095724621 0.044462272 -0.16210473 -17.784089 0 454800 -17.78409 -17.78409 -0.0011298764 0.0022405964 0.00051379744 -0.0061440232 -17.78409 0 454900 -17.78409 -17.78409 0.0002867407 0.0089767239 -0.0042060892 -0.0039104127 -17.78409 0 455000 -17.78409 -17.78409 0.00054826629 0.0021650292 -0.0017594179 0.0012391876 -17.78409 0 455053 -17.78409 -17.78409 9.6450438e-05 -3.4220971e-05 7.095297e-05 0.00025261932 -17.78409 0 Loop time of 0.987281 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 = -17.7839697357 -17.7840896133 -17.7840896133 Force two-norm initial, final = 0.0571473 1.34196e-06 Force max component initial, final = 0.055463 1.07599e-06 Final line search alpha, max atom move = 1 1.07599e-06 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93021 | 0.93021 | 0.93021 | 0.0 | 94.22 Neigh | 0.004668 | 0.004668 | 0.004668 | 0.0 | 0.47 Comm | 0.012536 | 0.012536 | 0.012536 | 0.0 | 1.27 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.07 Other | | 0.0391 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 455053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455053 -17.782021 -17.782021 2.6816641 -0.9196903 0.53461802 8.4300645 -17.782021 0 455100 -17.782066 -17.782066 0.25660788 0.50862317 -0.071242337 0.33244279 -17.782066 0 455200 -17.782068 -17.782068 -0.034989701 -0.1614219 0.098947598 -0.042494796 -17.782068 0 455300 -17.782068 -17.782068 0.020999994 0.005061891 0.017336337 0.040601752 -17.782068 0 455400 -17.782068 -17.782068 -0.015988907 -0.015634976 -0.013225583 -0.019106162 -17.782068 0 455500 -17.782068 -17.782068 -0.00027794822 1.2201411e-05 0.00010176645 -0.00094781251 -17.782068 0 455600 -17.782068 -17.782068 -0.00049099435 -0.00024476007 -0.00025537678 -0.00097284619 -17.782068 0 455618 -17.782068 -17.782068 -5.1537089e-05 -0.00016697238 -8.8274134e-05 0.00010063525 -17.782068 0 Loop time of 1.18276 on 1 procs for 565 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7820205041 -17.7820676155 -17.7820676155 Force two-norm initial, final = 0.0367359 9.17264e-07 Force max component initial, final = 0.0359122 7.11387e-07 Final line search alpha, max atom move = 1 7.11387e-07 Iterations, force evaluations = 565 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.114 | 1.114 | 1.114 | 0.0 | 94.19 Neigh | 0.0054719 | 0.0054719 | 0.0054719 | 0.0 | 0.46 Comm | 0.015107 | 0.015107 | 0.015107 | 0.0 | 1.28 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.06 Other | | 0.04731 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 455618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455618 -17.78137 -17.78137 0.90335668 -0.29240099 0.16786556 2.8346055 -17.78137 0 455700 -17.781376 -17.781376 0.00411396 0.0048954622 0.0088987855 -0.0014523677 -17.781376 0 455800 -17.781376 -17.781376 0.00068165151 0.0014483424 -0.0019713746 0.0025679867 -17.781376 0 455900 -17.781376 -17.781376 0.0017529411 0.0016667382 9.1013717e-05 0.0035010713 -17.781376 0 455971 -17.781376 -17.781376 -2.1021598e-05 -0.0003182361 -0.00010915812 0.00036432943 -17.781376 0 Loop time of 0.761368 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 = -17.7813702484 -17.7813756648 -17.7813756648 Force two-norm initial, final = 0.0123423 2.2318e-06 Force max component initial, final = 0.0120767 1.55221e-06 Final line search alpha, max atom move = 1 1.55221e-06 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71646 | 0.71646 | 0.71646 | 0.0 | 94.10 Neigh | 0.0036724 | 0.0036724 | 0.0036724 | 0.0 | 0.48 Comm | 0.0097017 | 0.0097017 | 0.0097017 | 0.0 | 1.27 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.07 Other | | 0.03095 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 455971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455971 -17.782002 -17.782002 -0.82537301 0.32259313 -0.18585196 -2.6128602 -17.782002 0 456000 -17.782006 -17.782006 0.057954788 -0.07725308 0.084449047 0.1666684 -17.782006 0 456100 -17.782006 -17.782006 0.025844263 0.016980392 0.058207906 0.0023444911 -17.782006 0 456200 -17.782006 -17.782006 0.0058127933 0.0084085212 0.0098203029 -0.00079044407 -17.782006 0 456300 -17.782006 -17.782006 0.027024649 0.030920345 0.037101277 0.013052325 -17.782006 0 456400 -17.782006 -17.782006 -0.0054079977 -0.0018777698 -0.0072354831 -0.0071107402 -17.782006 0 456500 -17.782006 -17.782006 0.0018732189 0.012316349 -0.001784385 -0.0049123071 -17.782006 0 456600 -17.782006 -17.782006 0.00071939458 0.0005315006 0.00053617041 0.0010905127 -17.782006 0 456690 -17.782006 -17.782006 -0.00014151544 -7.3287499e-05 -5.081232e-05 -0.0003004465 -17.782006 0 Loop time of 1.48467 on 1 procs for 719 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7820017926 -17.7820064792 -17.7820064792 Force two-norm initial, final = 0.0114105 1.53077e-06 Force max component initial, final = 0.0111324 1.28009e-06 Final line search alpha, max atom move = 1 1.28009e-06 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4048 | 1.4048 | 1.4048 | 0.0 | 94.62 Neigh | 0.00074482 | 0.00074482 | 0.00074482 | 0.0 | 0.05 Comm | 0.018456 | 0.018456 | 0.018456 | 0.0 | 1.24 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.06 Other | | 0.05957 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456690 -17.783932 -17.783932 -3.2646944 0.89159722 -1.6396897 -9.0459907 -17.783932 0 456700 -17.78397 -17.78397 2.5376583 5.6224788 4.8203162 -2.82982 -17.78397 0 456800 -17.783982 -17.783982 0.028821196 -0.09824628 0.055883618 0.12882625 -17.783982 0 456900 -17.783983 -17.783983 -0.15505461 -0.083392352 -0.048807597 -0.33296388 -17.783983 0 457000 -17.783983 -17.783983 0.058914122 0.086050748 0.057429438 0.033262179 -17.783983 0 457100 -17.783983 -17.783983 0.023614992 0.0057267734 -0.0081529412 0.073271143 -17.783983 0 457200 -17.783983 -17.783983 -0.0028981141 -0.0068502594 -0.0051325661 0.003288483 -17.783983 0 457300 -17.783983 -17.783983 -0.0011895606 -0.0015470519 -0.0010998417 -0.00092178813 -17.783983 0 457400 -17.783983 -17.783983 0.0052763787 0.0049069812 0.0066210401 0.0043011148 -17.783983 0 457500 -17.783983 -17.783983 8.4804647e-06 -0.00042226797 -0.00055680799 0.0010045174 -17.783983 0 457521 -17.783983 -17.783983 -0.00018069982 7.5567881e-05 -0.00027898368 -0.00033868366 -17.783983 0 Loop time of 1.76019 on 1 procs for 831 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7839320446 -17.7839830088 -17.7839830088 Force two-norm initial, final = 0.0398218 1.95027e-06 Force max component initial, final = 0.0385402 1.44294e-06 Final line search alpha, max atom move = 1 1.44294e-06 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6588 | 1.6588 | 1.6588 | 0.0 | 94.24 Neigh | 0.0076692 | 0.0076692 | 0.0076692 | 0.0 | 0.44 Comm | 0.023154 | 0.023154 | 0.023154 | 0.0 | 1.32 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.06 Other | | 0.06924 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 457521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457521 -17.78719 -17.78719 -4.1770085 1.4619106 -0.8816293 -13.111307 -17.78719 0 457600 -17.78731 -17.78731 -0.042330211 -0.052774094 -0.0097854902 -0.06443105 -17.78731 0 457700 -17.787311 -17.787311 -0.080217365 -0.10305634 0.0035366938 -0.14113245 -17.787311 0 457800 -17.787312 -17.787312 -0.065527569 0.030905555 -0.16577637 -0.061711893 -17.787312 0 457900 -17.787312 -17.787312 0.012665419 0.015107454 0.0056411837 0.017247618 -17.787312 0 458000 -17.787312 -17.787312 0.0005342764 7.4946227e-06 0.001233307 0.00036202755 -17.787312 0 458100 -17.787312 -17.787312 0.0001941558 -3.5906785e-05 0.00070974531 -9.1371133e-05 -17.787312 0 458200 -17.787312 -17.787312 2.4430515e-06 4.5179891e-06 1.8870138e-06 9.2415158e-07 -17.787312 0 458226 -17.787312 -17.787312 7.056251e-09 3.3878629e-08 2.3947027e-07 -2.5218015e-07 -17.787312 0 Loop time of 1.48544 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.7871899593 -17.7873121819 -17.7873121819 Force two-norm initial, final = 0.0571623 1.7307e-09 Force max component initial, final = 0.0558534 1.07427e-09 Final line search alpha, max atom move = 0.5 5.37137e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4004 | 1.4004 | 1.4004 | 0.0 | 94.27 Neigh | 0.0058806 | 0.0058806 | 0.0058806 | 0.0 | 0.40 Comm | 0.019434 | 0.019434 | 0.019434 | 0.0 | 1.31 Output | 0.00030541 | 0.00030541 | 0.00030541 | 0.0 | 0.02 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.06 Other | | 0.05855 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 458226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458226 -17.791776 -17.791776 -5.7878559 1.9438512 -1.2134249 -18.093994 -17.791776 0 458300 -17.792009 -17.792009 0.65296558 1.1571001 0.51323147 0.28856514 -17.792009 0 458400 -17.792012 -17.792012 0.001147023 0.14713939 -0.21764392 0.0739456 -17.792012 0 458500 -17.792012 -17.792012 0.17419239 0.060779355 0.14618832 0.3156095 -17.792012 0 458600 -17.792013 -17.792013 0.0078191971 0.012469466 -0.0023411025 0.013329228 -17.792013 0 458700 -17.792014 -17.792014 0.0058645612 0.012402211 -0.00023010398 0.0054215765 -17.792014 0 458800 -17.792014 -17.792014 0.00059771383 0.0018721413 -0.0017984733 0.0017194735 -17.792014 0 458863 -17.792014 -17.792014 -0.00018426528 -0.00075203239 0.00041426879 -0.00021503222 -17.792014 0 Loop time of 1.35524 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.791775866 -17.7920135835 -17.7920135835 Force two-norm initial, final = 0.0788485 3.78027e-06 Force max component initial, final = 0.0770661 3.20221e-06 Final line search alpha, max atom move = 1 3.20221e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2722 | 1.2722 | 1.2722 | 0.0 | 93.87 Neigh | 0.011185 | 0.011185 | 0.011185 | 0.0 | 0.83 Comm | 0.017989 | 0.017989 | 0.017989 | 0.0 | 1.33 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00083685 | 0.00083685 | 0.00083685 | 0.0 | 0.06 Other | | 0.05294 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 458863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458863 -17.797751 -17.797751 -6.6102718 3.2740566 -1.3457113 -21.759161 -17.797751 0 458900 -17.798097 -17.798097 0.53055273 -0.39055795 0.60067848 1.3815377 -17.798097 0 459000 -17.798119 -17.798119 -0.0070007265 -0.012449131 0.0022103579 -0.010763406 -17.798119 0 459100 -17.79812 -17.79812 0.018475646 0.071048638 -0.023075511 0.0074538111 -17.79812 0 459200 -17.79812 -17.79812 0.018729249 0.024035101 0.029282022 0.002870623 -17.79812 0 459300 -17.79812 -17.79812 -0.0043259324 -0.010712446 -0.0064398568 0.0041745057 -17.79812 0 459400 -17.79812 -17.79812 0.0035309487 0.0022362266 0.0027161242 0.0056404954 -17.79812 0 459500 -17.79812 -17.79812 0.0013996355 0.00033589355 0.0022774929 0.0015855201 -17.79812 0 459558 -17.79812 -17.79812 -6.7419202e-06 0.00045027991 -0.00090658607 0.00043608039 -17.79812 0 Loop time of 1.47126 on 1 procs for 695 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7977514183 -17.7981195473 -17.7981195473 Force two-norm initial, final = 0.0953902 4.72514e-06 Force max component initial, final = 0.0926547 3.85947e-06 Final line search alpha, max atom move = 1 3.85947e-06 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3783 | 1.3783 | 1.3783 | 0.0 | 93.68 Neigh | 0.014327 | 0.014327 | 0.014327 | 0.0 | 0.97 Comm | 0.019889 | 0.019889 | 0.019889 | 0.0 | 1.35 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 0.06 Other | | 0.05769 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 459558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459558 -17.805074 -17.805074 -8.8136061 2.6039696 -1.8533553 -27.191433 -17.805074 0 459600 -17.805605 -17.805605 0.02273216 0.30938212 0.090163408 -0.33134905 -17.805605 0 459700 -17.805632 -17.805632 -0.20021249 -0.056226059 -0.51747694 -0.026934471 -17.805632 0 459800 -17.805634 -17.805634 -0.17452533 -0.25158216 -0.45610095 0.18410711 -17.805634 0 459900 -17.805634 -17.805634 -0.038998674 0.038816817 -0.13777512 -0.018037716 -17.805634 0 460000 -17.805635 -17.805635 0.022611347 0.0090760368 0.0011688039 0.0575892 -17.805635 0 460100 -17.805635 -17.805635 -0.0010196103 -0.002095417 -0.0010731637 0.00010974978 -17.805635 0 460200 -17.805635 -17.805635 -0.00040700562 -0.00047607528 0.00042592939 -0.001170871 -17.805635 0 460261 -17.805635 -17.805635 -1.7841001e-05 -1.067529e-05 -9.3280079e-06 -3.3519705e-05 -17.805635 0 Loop time of 1.51442 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 = -17.8050737654 -17.8056345783 -17.8056345783 Force two-norm initial, final = 0.118348 2.02274e-07 Force max component initial, final = 0.115754 1.42696e-07 Final line search alpha, max atom move = 1 1.42696e-07 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4144 | 1.4144 | 1.4144 | 0.0 | 93.40 Neigh | 0.018963 | 0.018963 | 0.018963 | 0.0 | 1.25 Comm | 0.020676 | 0.020676 | 0.020676 | 0.0 | 1.37 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00098872 | 0.00098872 | 0.00098872 | 0.0 | 0.07 Other | | 0.05918 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 41 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 460261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460261 -17.81371 -17.81371 -9.7347522 3.4277107 -1.8626985 -30.769269 -17.81371 0 460300 -17.814405 -17.814405 1.7384091 3.1888807 1.3790815 0.64726504 -17.814405 0 460400 -17.81445 -17.81445 -0.050388189 -0.22811636 0.090580317 -0.013628526 -17.81445 0 460500 -17.814451 -17.814451 -0.00021930897 0.0074049039 -0.0015211433 -0.0065416875 -17.814451 0 460600 -17.814451 -17.814451 0.023182929 0.01869575 0.020175401 0.030677634 -17.814451 0 460700 -17.814451 -17.814451 -0.023301843 0.006607368 -0.038604273 -0.037908624 -17.814451 0 460800 -17.814451 -17.814451 -0.00082636409 0.0022941727 -0.0022621637 -0.0025111013 -17.814451 0 460900 -17.814451 -17.814451 6.7008008e-05 0.0014107724 -0.00053175431 -0.00067799407 -17.814451 0 460972 -17.814451 -17.814451 -1.0061573e-06 -6.9148801e-07 -1.2056411e-06 -1.1213427e-06 -17.814451 0 Loop time of 1.59735 on 1 procs for 711 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8137097233 -17.8144513291 -17.8144513291 Force two-norm initial, final = 0.134058 6.54951e-08 Force max component initial, final = 0.130938 1.43227e-08 Final line search alpha, max atom move = 1 1.43227e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4858 | 1.4858 | 1.4858 | 0.0 | 93.02 Neigh | 0.02411 | 0.02411 | 0.02411 | 0.0 | 1.51 Comm | 0.021859 | 0.021859 | 0.021859 | 0.0 | 1.37 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.07 Other | | 0.06427 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 460972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460972 -17.823508 -17.823508 -11.875522 1.5197048 -2.4050775 -34.741194 -17.823508 0 461000 -17.82433 -17.82433 -0.43153013 -1.4570571 -0.43230463 0.59477135 -17.82433 0 461100 -17.824428 -17.824428 -0.152273 -0.21200707 -0.33739547 0.092583551 -17.824428 0 461200 -17.824431 -17.824431 0.22000145 0.29169609 0.27328185 0.095026397 -17.824431 0 461300 -17.824432 -17.824432 0.071404759 0.025444042 0.029587866 0.15918237 -17.824432 0 461400 -17.824434 -17.824434 -0.010597674 -0.0094269978 -0.017907485 -0.00445854 -17.824434 0 461500 -17.824434 -17.824434 -0.0015363609 -0.0020305256 -0.0021445237 -0.00043403352 -17.824434 0 461600 -17.824434 -17.824434 -0.00030423384 0.00026532797 -0.00052595193 -0.00065207756 -17.824434 0 461693 -17.824434 -17.824434 -1.1881721e-07 2.1232223e-06 3.70109e-06 -6.180764e-06 -17.824434 0 Loop time of 1.51351 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8235079244 -17.8244340169 -17.8244340169 Force two-norm initial, final = 0.150563 3.99871e-07 Force max component initial, final = 0.14778 9.39009e-08 Final line search alpha, max atom move = 0.5 4.69504e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.416 | 1.416 | 1.416 | 0.0 | 93.55 Neigh | 0.01689 | 0.01689 | 0.01689 | 0.0 | 1.12 Comm | 0.019741 | 0.019741 | 0.019741 | 0.0 | 1.30 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.06 Other | | 0.05986 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 461693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461693 -17.833979 -17.833979 -11.947745 1.43715 -2.4541191 -34.826265 -17.833979 0 461700 -17.834624 -17.834624 -1.7497141 -2.7744284 -2.7436772 0.26896332 -17.834624 0 461800 -17.834923 -17.834923 -0.14241144 1.006141 -1.319136 -0.11423936 -17.834923 0 461900 -17.834938 -17.834938 0.34402133 0.014138719 0.55157774 0.46634752 -17.834938 0 462000 -17.834943 -17.834943 -0.16869699 0.15103195 -0.44513649 -0.21198644 -17.834943 0 462100 -17.83495 -17.83495 -0.12476852 0.034242204 -0.10701101 -0.30153675 -17.83495 0 462200 -17.834952 -17.834952 -0.15343796 -0.12307399 -0.018724432 -0.31851545 -17.834952 0 462300 -17.834952 -17.834952 0.054375729 0.091656833 -0.027717876 0.099188228 -17.834952 0 462400 -17.834953 -17.834953 0.0063945664 -0.13693198 0.13266669 0.023448992 -17.834953 0 462500 -17.834953 -17.834953 0.0016339513 -0.0034504393 0.0065259153 0.0018263777 -17.834953 0 462600 -17.834953 -17.834953 1.9531281e-05 -0.0015647602 0.0012066971 0.00041665698 -17.834953 0 462700 -17.834953 -17.834953 0.00030928076 0.00080227608 -0.00029526768 0.00042083388 -17.834953 0 462800 -17.834953 -17.834953 -0.00019146558 -0.00016080867 -0.00031644598 -9.714209e-05 -17.834953 0 462876 -17.834953 -17.834953 3.898859e-07 2.1856413e-06 2.4480194e-06 -3.4640031e-06 -17.834953 0 Loop time of 2.469 on 1 procs for 1183 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8339789476 -17.834952967 -17.834952967 Force two-norm initial, final = 0.151028 2.49693e-08 Force max component initial, final = 0.148074 1.47289e-08 Final line search alpha, max atom move = 1 1.47289e-08 Iterations, force evaluations = 1183 2363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.311 | 2.311 | 2.311 | 0.0 | 93.60 Neigh | 0.027044 | 0.027044 | 0.027044 | 0.0 | 1.10 Comm | 0.03218 | 0.03218 | 0.03218 | 0.0 | 1.30 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.01 Modify | 0.0014153 | 0.0014153 | 0.0014153 | 0.0 | 0.06 Other | | 0.09709 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 62 Dangerous builds = 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 : 462876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462876 -17.844199 -17.844199 -10.320163 3.0662742 -2.2267651 -31.799998 -17.844199 0 462900 -17.844922 -17.844922 -0.1860238 2.330488 1.532344 -4.4209033 -17.844922 0 463000 -17.845059 -17.845059 0.20089453 0.079430195 0.089600621 0.43365279 -17.845059 0 463100 -17.845062 -17.845062 0.034697179 0.059329473 0.033768446 0.010993617 -17.845062 0 463200 -17.845062 -17.845062 0.025220504 0.02961444 0.0082390967 0.037807975 -17.845062 0 463300 -17.845062 -17.845062 0.0048574964 0.016179665 -0.0093260622 0.0077188859 -17.845062 0 463400 -17.845062 -17.845062 -0.00038309271 -0.0011463982 -0.00025599316 0.00025311322 -17.845062 0 463415 -17.845062 -17.845062 0.00039232696 0.00082704082 0.0001776042 0.00017233587 -17.845062 0 Loop time of 1.16874 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 = -17.8441987224 -17.8450619978 -17.8450619978 Force two-norm initial, final = 0.138512 4.10683e-06 Force max component initial, final = 0.135145 3.51285e-06 Final line search alpha, max atom move = 1 3.51285e-06 Iterations, force evaluations = 539 1077 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0829 | 1.0829 | 1.0829 | 0.0 | 92.65 Neigh | 0.023532 | 0.023532 | 0.023532 | 0.0 | 2.01 Comm | 0.015905 | 0.015905 | 0.015905 | 0.0 | 1.36 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.04557 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 54 Dangerous builds = 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 : 463415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463415 -17.852947 -17.852947 -9.2524438 1.2689896 -1.898009 -27.128312 -17.852947 0 463500 -17.85353 -17.85353 -0.083293033 -0.079192785 -0.060140043 -0.11054627 -17.85353 0 463600 -17.853541 -17.853541 0.0048080421 -0.0045868521 0.015224229 0.0037867495 -17.853541 0 463700 -17.853541 -17.853541 0.005788098 0.0071272159 0.014577062 -0.004339984 -17.853541 0 463800 -17.853542 -17.853542 0.00073582214 0.0030600914 0.030794174 -0.031646799 -17.853542 0 463900 -17.853542 -17.853542 0.0086031823 0.0060162698 0.00829374 0.011499537 -17.853542 0 464000 -17.853542 -17.853542 0.00018938507 0.00019006863 2.0007521e-05 0.00035807905 -17.853542 0 464025 -17.853542 -17.853542 5.8462529e-05 7.8240985e-05 7.9180318e-05 1.7966283e-05 -17.853542 0 Loop time of 1.28609 on 1 procs for 610 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.852946971 -17.8535418005 -17.8535418005 Force two-norm initial, final = 0.117653 5.37177e-07 Force max component initial, final = 0.115243 3.36274e-07 Final line search alpha, max atom move = 1 3.36274e-07 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1987 | 1.1987 | 1.1987 | 0.0 | 93.20 Neigh | 0.019323 | 0.019323 | 0.019323 | 0.0 | 1.50 Comm | 0.017091 | 0.017091 | 0.017091 | 0.0 | 1.33 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00084853 | 0.00084853 | 0.00084853 | 0.0 | 0.07 Other | | 0.05001 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 44 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 : 464025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464025 -17.85846 -17.85846 -6.0629777 -0.80294117 -0.80273866 -16.583253 -17.85846 0 464100 -17.858669 -17.858669 0.14168651 0.49538501 -0.001026185 -0.069299305 -17.858669 0 464200 -17.858675 -17.858675 -0.076142128 -0.548383 0.20303643 0.11692019 -17.858675 0 464300 -17.858676 -17.858676 0.089548817 0.17390258 0.099370136 -0.004626266 -17.858676 0 464400 -17.858677 -17.858677 0.17838408 0.17526172 0.23253544 0.12735507 -17.858677 0 464500 -17.858677 -17.858677 -0.0017896222 -0.0073235554 -0.011607209 0.013561898 -17.858677 0 464600 -17.858677 -17.858677 -0.0057037086 -0.0023680373 -0.0045150558 -0.010228033 -17.858677 0 464700 -17.858677 -17.858677 0.00095254526 0.0011261689 0.0014615594 0.00026990745 -17.858677 0 464800 -17.858677 -17.858677 4.3483653e-08 -2.4733444e-06 8.9503946e-06 -6.3465993e-06 -17.858677 0 464900 -17.858677 -17.858677 -4.7133023e-07 3.7666502e-06 -3.2831686e-06 -1.8974724e-06 -17.858677 0 464927 -17.858677 -17.858677 2.5792725e-07 1.1881239e-07 4.9295075e-07 1.6201861e-07 -17.858677 0 Loop time of 1.8862 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8584598645 -17.8586769831 -17.8586769831 Force two-norm initial, final = 0.0718362 2.33603e-09 Force max component initial, final = 0.0704241 2.09304e-09 Final line search alpha, max atom move = 1 2.09304e-09 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7743 | 1.7743 | 1.7743 | 0.0 | 94.06 Neigh | 0.012668 | 0.012668 | 0.012668 | 0.0 | 0.67 Comm | 0.024047 | 0.024047 | 0.024047 | 0.0 | 1.27 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.001193 | 0.001193 | 0.001193 | 0.0 | 0.06 Other | | 0.07384 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 32 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 464927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464927 -17.85923 -17.85923 -0.61519881 -0.96586137 0.72531121 -1.6050463 -17.85923 0 465000 -17.859232 -17.859232 0.023991892 -0.075277431 0.20042176 -0.053168657 -17.859232 0 465100 -17.859232 -17.859232 0.028201663 0.084167697 -0.013083886 0.01352118 -17.859232 0 465200 -17.859232 -17.859232 0.027985369 0.012479585 0.025656584 0.045819938 -17.859232 0 465300 -17.859232 -17.859232 0.00029955944 0.010816949 -0.012301211 0.0023829407 -17.859232 0 465400 -17.859232 -17.859232 -0.0001256366 -0.00037504988 -0.00013741629 0.00013555637 -17.859232 0 465500 -17.859232 -17.859232 6.795357e-05 7.3687631e-05 9.5422145e-05 3.4750934e-05 -17.859232 0 465600 -17.859232 -17.859232 -6.7052585e-06 -6.4697179e-06 -3.1917839e-06 -1.0454274e-05 -17.859232 0 465663 -17.859232 -17.859232 -1.0174372e-08 -1.58105e-08 3.9318789e-08 -5.4031406e-08 -17.859232 0 Loop time of 1.54629 on 1 procs for 736 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8592302642 -17.8592322043 -17.8592322043 Force two-norm initial, final = 0.0086228 4.08223e-09 Force max component initial, final = 0.00681478 7.73099e-10 Final line search alpha, max atom move = 0.5 3.86549e-10 Iterations, force evaluations = 736 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4637 | 1.4637 | 1.4637 | 0.0 | 94.66 Neigh | 0.0017097 | 0.0017097 | 0.0017097 | 0.0 | 0.11 Comm | 0.018777 | 0.018777 | 0.018777 | 0.0 | 1.21 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00094986 | 0.00094986 | 0.00094986 | 0.0 | 0.06 Other | | 0.06105 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465663 -17.85507 -17.85507 5.2366925 -1.1526894 2.3320127 14.530754 -17.85507 0 465700 -17.855214 -17.855214 -0.33493627 -0.10921204 -0.15640351 -0.73919325 -17.855214 0 465800 -17.855218 -17.855218 0.3336359 0.39153833 0.20291613 0.40645323 -17.855218 0 465900 -17.855221 -17.855221 -0.03542047 -0.079506892 0.23511921 -0.26187373 -17.855221 0 466000 -17.855221 -17.855221 0.1757731 0.11124659 0.054849068 0.36122365 -17.855221 0 466100 -17.855224 -17.855224 -0.022741561 -0.216092 -0.083411594 0.23127892 -17.855224 0 466200 -17.855224 -17.855224 0.018916623 0.016187822 0.012244653 0.028317393 -17.855224 0 466300 -17.855224 -17.855224 0.0066703753 0.015904916 0.01048963 -0.0063834196 -17.855224 0 466400 -17.855224 -17.855224 -0.00098264443 -0.00020074549 -5.9007812e-05 -0.00268818 -17.855224 0 466500 -17.855224 -17.855224 2.5813972e-05 0.00029879835 -0.00013486074 -8.6495692e-05 -17.855224 0 466600 -17.855224 -17.855224 -1.8245365e-06 2.8748173e-05 -3.4955184e-05 7.3340136e-07 -17.855224 0 466700 -17.855224 -17.855224 -8.1265563e-08 1.0241004e-07 -1.0226884e-06 6.7648169e-07 -17.855224 0 466789 -17.855224 -17.855224 -1.1101299e-07 3.5335052e-08 -2.107078e-07 -1.5766623e-07 -17.855224 0 Loop time of 2.42115 on 1 procs for 1126 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8550698561 -17.8552236236 -17.8552236236 Force two-norm initial, final = 0.0637791 1.12835e-09 Force max component initial, final = 0.0616942 8.94716e-10 Final line search alpha, max atom move = 1 8.94716e-10 Iterations, force evaluations = 1126 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2882 | 2.2882 | 2.2882 | 0.0 | 94.51 Neigh | 0.0053172 | 0.0053172 | 0.0053172 | 0.0 | 0.22 Comm | 0.029865 | 0.029865 | 0.029865 | 0.0 | 1.23 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.01 Modify | 0.0015554 | 0.0015554 | 0.0015554 | 0.0 | 0.06 Other | | 0.09594 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466789 -17.84721 -17.84721 9.3475283 -2.9193695 3.3871564 27.574798 -17.84721 0 466800 -17.847608 -17.847608 -14.466622 -18.780871 -19.322868 -5.2961258 -17.847608 0 466900 -17.847725 -17.847725 -0.30208295 1.5511196 -0.83677174 -1.6205967 -17.847725 0 467000 -17.847735 -17.847735 0.022687233 0.08698452 0.00038942845 -0.01931225 -17.847735 0 467100 -17.847735 -17.847735 0.01138803 -0.03432848 0.021307125 0.047185446 -17.847735 0 467200 -17.847735 -17.847735 0.0027370249 -0.03013685 0.0018221235 0.036525801 -17.847735 0 467300 -17.847735 -17.847735 0.0026274596 0.016584187 -0.0013977975 -0.0073040108 -17.847735 0 467400 -17.847735 -17.847735 0.0045274953 0.0061654481 0.0026889635 0.0047280742 -17.847735 0 467500 -17.847735 -17.847735 4.4553458e-06 2.7523271e-05 -1.9161062e-05 5.003828e-06 -17.847735 0 467600 -17.847735 -17.847735 -0.00011558258 -0.00059360342 0.00025134786 -4.4921793e-06 -17.847735 0 467641 -17.847735 -17.847735 -0.00037653257 -0.001282247 -5.5021064e-05 0.0002076703 -17.847735 0 Loop time of 1.87195 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 = -17.8472097453 -17.8477348664 -17.8477348664 Force two-norm initial, final = 0.1207 5.54936e-06 Force max component initial, final = 0.117095 5.44733e-06 Final line search alpha, max atom move = 1 5.44733e-06 Iterations, force evaluations = 852 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7611 | 1.7611 | 1.7611 | 0.0 | 94.08 Neigh | 0.011126 | 0.011126 | 0.011126 | 0.0 | 0.59 Comm | 0.023611 | 0.023611 | 0.023611 | 0.0 | 1.26 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.06 Other | | 0.07478 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 467641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467641 -17.837506 -17.837506 11.995739 -3.5304253 3.9861548 35.531487 -17.837506 0 467700 -17.838305 -17.838305 0.23783825 -0.033411814 0.4507772 0.29614937 -17.838305 0 467800 -17.838341 -17.838341 0.13475242 0.069109889 0.16259114 0.17255623 -17.838341 0 467900 -17.838341 -17.838341 0.039262853 -0.015057027 0.050807025 0.082038561 -17.838341 0 468000 -17.838342 -17.838342 -0.023577139 0.0045751544 -0.038965047 -0.036341525 -17.838342 0 468100 -17.838343 -17.838343 0.0074279116 0.01578135 0.015465027 -0.0089626426 -17.838343 0 468200 -17.838343 -17.838343 -0.0043423786 -0.0063356887 -0.0062398014 -0.00045164565 -17.838343 0 468300 -17.838343 -17.838343 0.0018047977 0.0020127011 0.0019736233 0.0014280687 -17.838343 0 468373 -17.838343 -17.838343 0.00055683964 0.00082044619 0.00026045217 0.00058962055 -17.838343 0 Loop time of 1.57429 on 1 procs for 732 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8375064205 -17.8383426668 -17.8383426668 Force two-norm initial, final = 0.155241 5.68132e-06 Force max component initial, final = 0.150926 3.48679e-06 Final line search alpha, max atom move = 1 3.48679e-06 Iterations, force evaluations = 732 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.468 | 1.468 | 1.468 | 0.0 | 93.25 Neigh | 0.021148 | 0.021148 | 0.021148 | 0.0 | 1.34 Comm | 0.021285 | 0.021285 | 0.021285 | 0.0 | 1.35 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.06 Other | | 0.06273 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 468373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 468373 -17.827536 -17.827536 13.190633 -2.8967843 4.0722696 38.396415 -17.827536 0 468400 -17.828387 -17.828387 -2.6019926 -1.9947705 -5.3695716 -0.44163568 -17.828387 0 468500 -17.828484 -17.828484 0.01705622 -0.11543968 1.0201341 -0.85352573 -17.828484 0 468600 -17.828486 -17.828486 0.064636278 0.058667842 0.05203636 0.083204631 -17.828486 0 468700 -17.828487 -17.828487 -0.00079494655 -0.00015139639 -0.0012876812 -0.00094576213 -17.828487 0 468800 -17.828487 -17.828487 0.0018131202 0.0012108818 0.0027928438 0.0014356351 -17.828487 0 468900 -17.828487 -17.828487 3.7319853e-06 5.8671583e-05 -8.2367452e-05 3.4891826e-05 -17.828487 0 469000 -17.828487 -17.828487 -4.6219562e-07 2.7346742e-09 -2.7504065e-07 -1.1142809e-06 -17.828487 0 469087 -17.828487 -17.828487 7.8443749e-10 2.7872764e-10 1.2653854e-09 8.0919937e-10 -17.828487 0 Loop time of 1.51178 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8275360376 -17.8284865017 -17.8284865017 Force two-norm initial, final = 0.167317 1.2846e-11 Force max component initial, final = 0.163156 5.37884e-12 Final line search alpha, max atom move = 0.5 2.68942e-12 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4043 | 1.4043 | 1.4043 | 0.0 | 92.89 Neigh | 0.025983 | 0.025983 | 0.025983 | 0.0 | 1.72 Comm | 0.020515 | 0.020515 | 0.020515 | 0.0 | 1.36 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00089407 | 0.00089407 | 0.00089407 | 0.0 | 0.06 Other | | 0.05992 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 58 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469087 -17.818215 -17.818215 12.696379 -3.8084847 4.680329 37.217292 -17.818215 0 469100 -17.818924 -17.818924 -0.73589603 -1.2288021 -0.18031103 -0.79857495 -17.818924 0 469200 -17.819095 -17.819095 -0.022931988 -0.0055003771 -0.06925966 0.0059640734 -17.819095 0 469300 -17.819096 -17.819096 -0.15792882 -0.20766032 -0.07816691 -0.18795924 -17.819096 0 469400 -17.819096 -17.819096 -0.033936813 -0.052258679 0.028881648 -0.078433409 -17.819096 0 469500 -17.819097 -17.819097 0.066452443 0.12061321 0.018069821 0.060674296 -17.819097 0 469600 -17.819097 -17.819097 0.0018704463 -0.0031857579 0.006546645 0.0022504519 -17.819097 0 469700 -17.819097 -17.819097 7.6671966e-05 0.00020213243 -0.00042068454 0.00044856801 -17.819097 0 469793 -17.819097 -17.819097 -2.2979055e-08 8.9127171e-08 6.3288711e-07 -7.9095144e-07 -17.819097 0 Loop time of 1.51303 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8182145149 -17.8190967179 -17.8190967179 Force two-norm initial, final = 0.162902 9.84409e-08 Force max component initial, final = 0.158212 2.57033e-08 Final line search alpha, max atom move = 0.5 1.28516e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4119 | 1.4119 | 1.4119 | 0.0 | 93.31 Neigh | 0.020808 | 0.020808 | 0.020808 | 0.0 | 1.38 Comm | 0.019651 | 0.019651 | 0.019651 | 0.0 | 1.30 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00099111 | 0.00099111 | 0.00099111 | 0.0 | 0.07 Other | | 0.05954 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 469793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469793 -17.809996 -17.809996 11.041101 -3.8797838 3.5347359 33.468351 -17.809996 0 469800 -17.810486 -17.810486 2.0875298 0.22713942 0.67952001 5.3559298 -17.810486 0 469900 -17.8107 -17.8107 -0.12633575 -0.66290687 0.024971003 0.25892863 -17.8107 0 470000 -17.810707 -17.810707 0.012065467 0.022027121 0.019113558 -0.0049442773 -17.810707 0 470100 -17.810707 -17.810707 1.386925e-06 -0.00040265626 -0.00042222159 0.00082903862 -17.810707 0 470200 -17.810707 -17.810707 0.00076321319 -0.00056013629 0.00050570029 0.0023440756 -17.810707 0 470300 -17.810707 -17.810707 -3.7901847e-05 -4.0729389e-05 -1.8318641e-05 -5.4657511e-05 -17.810707 0 470361 -17.810707 -17.810707 -1.0642438e-05 -1.4702298e-05 -7.5902311e-06 -9.6347848e-06 -17.810707 0 Loop time of 1.19688 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8099961494 -17.810707079 -17.810707079 Force two-norm initial, final = 0.146381 8.15915e-08 Force max component initial, final = 0.142334 6.25544e-08 Final line search alpha, max atom move = 1 6.25544e-08 Iterations, force evaluations = 568 1135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1125 | 1.1125 | 1.1125 | 0.0 | 92.95 Neigh | 0.019986 | 0.019986 | 0.019986 | 0.0 | 1.67 Comm | 0.016224 | 0.016224 | 0.016224 | 0.0 | 1.36 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.07 Other | | 0.04724 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 470361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470361 -17.803118 -17.803118 9.3395082 -3.2149909 2.6856741 28.547841 -17.803118 0 470400 -17.803615 -17.803615 2.6555482 3.0310174 2.1257696 2.8098574 -17.803615 0 470500 -17.803658 -17.803658 -0.8748209 -0.56328372 -1.1203698 -0.94080919 -17.803658 0 470600 -17.803665 -17.803665 -0.14774971 -0.33051345 -0.35280272 0.24006705 -17.803665 0 470700 -17.803666 -17.803666 -0.0060034133 -0.01326921 -0.066312633 0.061571604 -17.803666 0 470800 -17.803666 -17.803666 -0.045978497 -0.039319233 -0.0352856 -0.063330656 -17.803666 0 470900 -17.803666 -17.803666 -0.01220123 -0.014946149 -0.018636164 -0.0030213782 -17.803666 0 471000 -17.803666 -17.803666 -0.0027233498 -0.014855452 -0.013276644 0.019962046 -17.803666 0 471100 -17.803666 -17.803666 0.0025796433 0.00010124292 -0.0021458485 0.0097835354 -17.803666 0 471200 -17.803666 -17.803666 0.0038731897 0.0039861996 0.0047831875 0.002850182 -17.803666 0 471300 -17.803666 -17.803666 0.00013780294 0.0017037186 0.00081046843 -0.0021007782 -17.803666 0 471400 -17.803666 -17.803666 -0.0021594865 -0.0018316542 -0.0013162735 -0.0033305317 -17.803666 0 471500 -17.803666 -17.803666 1.5076875e-05 -5.9528642e-06 -6.7379635e-06 5.7921453e-05 -17.803666 0 471600 -17.803666 -17.803666 3.5640508e-07 -6.9210309e-07 -5.9705766e-07 2.358376e-06 -17.803666 0 471651 -17.803666 -17.803666 1.1242731e-06 8.5021619e-07 9.6674961e-07 1.5558536e-06 -17.803666 0 Loop time of 2.69734 on 1 procs for 1290 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8031184 -17.8036661417 -17.8036661417 Force two-norm initial, final = 0.124685 9.02722e-09 Force max component initial, final = 0.121454 6.61924e-09 Final line search alpha, max atom move = 1 6.61924e-09 Iterations, force evaluations = 1290 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5419 | 2.5419 | 2.5419 | 0.0 | 94.24 Neigh | 0.013581 | 0.013581 | 0.013581 | 0.0 | 0.50 Comm | 0.033668 | 0.033668 | 0.033668 | 0.0 | 1.25 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.01 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.06 Other | | 0.1062 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 471651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471651 -17.797748 -17.797748 7.4118725 -2.6285195 2.0602787 22.803858 -17.797748 0 471700 -17.798068 -17.798068 0.26646564 -0.0047674278 -0.65065279 1.4548172 -17.798068 0 471800 -17.798082 -17.798082 0.15941459 0.44895851 0.15597221 -0.12668695 -17.798082 0 471900 -17.798084 -17.798084 -0.032548627 -0.029177812 -0.087414885 0.018946815 -17.798084 0 472000 -17.798084 -17.798084 -0.0017108105 -0.027477554 -0.0023455962 0.024690719 -17.798084 0 472100 -17.798084 -17.798084 -0.0064551078 0.015170158 0.0057457827 -0.040281265 -17.798084 0 472200 -17.798084 -17.798084 0.0024980632 0.0022502389 0.0024620656 0.0027818852 -17.798084 0 472300 -17.798084 -17.798084 -0.0018379883 -0.005380511 -0.0058975836 0.0057641296 -17.798084 0 472400 -17.798084 -17.798084 -0.00053159503 -0.0021417267 0.00022711796 0.00031982364 -17.798084 0 472500 -17.798084 -17.798084 0.00011983566 0.00063407237 -0.00059573502 0.00032116962 -17.798084 0 472561 -17.798084 -17.798084 -0.00040230221 -5.7262579e-05 -0.00073814246 -0.00041150159 -17.798084 0 Loop time of 1.92127 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 = -17.7977481128 -17.7980843059 -17.7980843059 Force two-norm initial, final = 0.0996088 3.62948e-06 Force max component initial, final = 0.0970528 3.14229e-06 Final line search alpha, max atom move = 1 3.14229e-06 Iterations, force evaluations = 910 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8061 | 1.8061 | 1.8061 | 0.0 | 94.01 Neigh | 0.01298 | 0.01298 | 0.01298 | 0.0 | 0.68 Comm | 0.024625 | 0.024625 | 0.024625 | 0.0 | 1.28 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0012667 | 0.0012667 | 0.0012667 | 0.0 | 0.07 Other | | 0.07613 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 472561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472561 -17.793696 -17.793696 5.5314806 -1.9989674 1.517323 17.076086 -17.793696 0 472600 -17.793872 -17.793872 0.40759398 1.200954 -0.017487255 0.03931522 -17.793872 0 472700 -17.793886 -17.793886 0.10025583 -0.055677975 0.10083772 0.25560774 -17.793886 0 472800 -17.793886 -17.793886 -0.05395318 -0.085677382 -0.016618254 -0.059563903 -17.793886 0 472900 -17.793886 -17.793886 0.036661368 0.034404736 0.033964481 0.041614886 -17.793886 0 473000 -17.793886 -17.793886 0.016932664 0.016094644 -0.020536964 0.055240313 -17.793886 0 473100 -17.793886 -17.793886 0.0023539657 0.0021910868 0.0046910544 0.00017975587 -17.793886 0 473200 -17.793886 -17.793886 0.00065139203 0.0014272515 9.9892127e-05 0.00042703246 -17.793886 0 473260 -17.793886 -17.793886 5.8720135e-05 -9.1134024e-05 0.00024160279 2.5691643e-05 -17.793886 0 Loop time of 1.46873 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7936958135 -17.7938863978 -17.7938863978 Force two-norm initial, final = 0.0745977 1.50987e-06 Force max component initial, final = 0.0726951 1.02873e-06 Final line search alpha, max atom move = 1 1.02873e-06 Iterations, force evaluations = 699 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3834 | 1.3834 | 1.3834 | 0.0 | 94.19 Neigh | 0.0075402 | 0.0075402 | 0.0075402 | 0.0 | 0.51 Comm | 0.01846 | 0.01846 | 0.01846 | 0.0 | 1.26 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.00095224 | 0.00095224 | 0.00095224 | 0.0 | 0.06 Other | | 0.05822 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 20 Dangerous builds = 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 : 473260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473260 -17.791031 -17.791031 2.8938503 -1.8865279 0.38929285 10.178786 -17.791031 0 473300 -17.791099 -17.791099 0.10435692 -0.082582225 -0.16972685 0.56537984 -17.791099 0 473400 -17.791103 -17.791103 0.27336248 0.075688606 0.38068751 0.36371133 -17.791103 0 473500 -17.791105 -17.791105 -0.065061962 -0.20519894 0.12825016 -0.11823711 -17.791105 0 473600 -17.791106 -17.791106 -0.026144665 0.007844339 0.074492141 -0.16077047 -17.791106 0 473700 -17.791107 -17.791107 -0.043838937 -0.069795922 0.0020504848 -0.063771374 -17.791107 0 473800 -17.791107 -17.791107 -0.001282281 -0.0016166944 -0.001406536 -0.00082361262 -17.791107 0 473900 -17.791107 -17.791107 -0.0032026582 0.0026554808 -0.0058622234 -0.0064012319 -17.791107 0 474000 -17.791107 -17.791107 -0.00027148908 -0.0004273534 -0.00013777505 -0.0002493388 -17.791107 0 474035 -17.791107 -17.791107 -6.4524744e-07 1.3657586e-06 -4.0023145e-07 -2.9012695e-06 -17.791107 0 Loop time of 1.6391 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7910308805 -17.7911068561 -17.7911068561 Force two-norm initial, final = 0.044879 4.91777e-08 Force max component initial, final = 0.0433413 1.23535e-08 Final line search alpha, max atom move = 0.5 6.17673e-09 Iterations, force evaluations = 775 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5478 | 1.5478 | 1.5478 | 0.0 | 94.43 Neigh | 0.0038257 | 0.0038257 | 0.0038257 | 0.0 | 0.23 Comm | 0.020484 | 0.020484 | 0.020484 | 0.0 | 1.25 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.06 Other | | 0.06575 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 474035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474035 -17.789701 -17.789701 1.8097292 -0.65333068 0.46845107 5.6140671 -17.789701 0 474100 -17.789721 -17.789721 -0.10053776 -0.088672005 -0.06183991 -0.15110136 -17.789721 0 474200 -17.789722 -17.789722 0.023439436 0.031003996 -0.015869066 0.055183377 -17.789722 0 474300 -17.789722 -17.789722 -0.0066701402 -0.0081570456 -0.0066540939 -0.0051992812 -17.789722 0 474400 -17.789722 -17.789722 -0.0017984042 0.00081578721 0.00036844492 -0.0065794449 -17.789722 0 474500 -17.789722 -17.789722 -0.00080832885 0.00036040694 -0.0018244268 -0.00096096671 -17.789722 0 474600 -17.789722 -17.789722 -1.9942465e-05 -3.8495162e-05 -2.6327467e-05 4.9952347e-06 -17.789722 0 474667 -17.789722 -17.789722 7.3923849e-05 8.1679132e-05 -1.2186361e-05 0.00015227878 -17.789722 0 Loop time of 1.25316 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 = -17.78970083 -17.7897220776 -17.7897220776 Force two-norm initial, final = 0.0245165 7.47487e-07 Force max component initial, final = 0.0239075 6.48478e-07 Final line search alpha, max atom move = 1 6.48478e-07 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1829 | 1.1829 | 1.1829 | 0.0 | 94.39 Neigh | 0.0030015 | 0.0030015 | 0.0030015 | 0.0 | 0.24 Comm | 0.015841 | 0.015841 | 0.015841 | 0.0 | 1.26 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.06 Other | | 0.05046 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474667 -17.789701 -17.789701 0.023385858 0.022262493 -0.010960854 0.058855934 -17.789701 0 474700 -17.789701 -17.789701 0.0016146049 -3.6418484e-05 -0.0025646021 0.0074448355 -17.789701 0 474712 -17.789701 -17.789701 -0.0012205446 -0.00143047 -0.00093796826 -0.0012931955 -17.789701 0 Loop time of 0.101544 on 1 procs for 45 steps with 116 atoms 102.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7897010973 -17.7897010998 -17.7897010998 Force two-norm initial, final = 0.000276042 9.66787e-06 Force max component initial, final = 0.000250655 6.09208e-06 Final line search alpha, max atom move = 1 6.09208e-06 Iterations, force evaluations = 45 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096409 | 0.096409 | 0.096409 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011473 | 0.0011473 | 0.0011473 | 0.0 | 1.13 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.02 Modify | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.06 Other | | 0.003912 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 474712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474712 -17.791024 -17.791024 -1.7176505 0.67407298 -0.47645153 -5.350573 -17.791024 0 474800 -17.791043 -17.791043 -0.0067510986 0.005762963 -0.0075231338 -0.018493125 -17.791043 0 474900 -17.791044 -17.791044 0.00061768758 0.0031167599 0.00087815476 -0.002141852 -17.791044 0 475000 -17.791044 -17.791044 0.00052955568 0.0030711672 0.00036227733 -0.0018447775 -17.791044 0 475100 -17.791044 -17.791044 -0.00024292777 -0.00034154131 -0.00031543939 -7.1802596e-05 -17.791044 0 475195 -17.791044 -17.791044 -2.5701184e-05 -4.0680691e-05 -4.9920271e-05 1.3497409e-05 -17.791044 0 Loop time of 0.974963 on 1 procs for 483 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7910235818 -17.7910435206 -17.7910435206 Force two-norm initial, final = 0.0234018 2.94682e-07 Force max component initial, final = 0.022787 2.12587e-07 Final line search alpha, max atom move = 1 2.12587e-07 Iterations, force evaluations = 483 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92228 | 0.92228 | 0.92228 | 0.0 | 94.60 Neigh | 0.0026212 | 0.0026212 | 0.0026212 | 0.0 | 0.27 Comm | 0.012225 | 0.012225 | 0.012225 | 0.0 | 1.25 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.05 Other | | 0.03727 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 475195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475195 -17.793678 -17.793678 -3.4103597 1.2933281 -0.93038834 -10.594019 -17.793678 0 475200 -17.793731 -17.793731 -0.59011671 1.0979977 1.2888772 -4.157225 -17.793731 0 475300 -17.793758 -17.793758 0.005306403 0.048591296 -0.036658665 0.0039865777 -17.793758 0 475400 -17.793758 -17.793758 0.0030337751 -0.0054358754 0.032904043 -0.018366842 -17.793758 0 475500 -17.793758 -17.793758 0.00041503442 -0.0037165617 -0.018304267 0.023265932 -17.793758 0 475600 -17.793758 -17.793758 -0.0024901164 0.00054168501 0.0010867153 -0.0090987495 -17.793758 0 475700 -17.793758 -17.793758 -0.00085761215 0.0010724147 0.00046272885 -0.00410798 -17.793758 0 475800 -17.793758 -17.793758 -0.0002107146 0.00046226536 0.00040078286 -0.001495192 -17.793758 0 475900 -17.793758 -17.793758 2.4722746e-08 8.515907e-07 -8.2468889e-07 4.7266427e-08 -17.793758 0 475906 -17.793758 -17.793758 2.5431557e-05 2.0396314e-05 -1.7864775e-05 7.3763133e-05 -17.793758 0 Loop time of 1.42043 on 1 procs for 711 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 = -17.793678231 -17.7937580586 -17.7937580586 Force two-norm initial, final = 0.0463091 4.2455e-07 Force max component initial, final = 0.0451147 3.14122e-07 Final line search alpha, max atom move = 1 3.14122e-07 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3383 | 1.3383 | 1.3383 | 0.0 | 94.22 Neigh | 0.0085554 | 0.0085554 | 0.0085554 | 0.0 | 0.60 Comm | 0.018371 | 0.018371 | 0.018371 | 0.0 | 1.29 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00069094 | 0.00069094 | 0.00069094 | 0.0 | 0.05 Other | | 0.05435 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 475906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475906 -17.797679 -17.797679 -5.0536863 1.862675 -1.3790889 -15.644645 -17.797679 0 476000 -17.797846 -17.797846 0.088272365 0.13231676 0.44588043 -0.3133801 -17.797846 0 476100 -17.797852 -17.797852 -0.052691977 -0.2203563 0.17882098 -0.11654062 -17.797852 0 476200 -17.797854 -17.797854 -0.079879939 0.10309892 0.007449231 -0.35018797 -17.797854 0 476300 -17.797857 -17.797857 0.014891281 0.018628084 0.025764693 0.00028106605 -17.797857 0 476400 -17.797857 -17.797857 -0.019215759 -0.0059690828 0.018328798 -0.070006994 -17.797857 0 476500 -17.797857 -17.797857 -0.0061491578 -0.015114689 -0.0063161434 0.0029833595 -17.797857 0 476600 -17.797857 -17.797857 0.00042259969 -0.0045093162 0.00036244058 0.0054146746 -17.797857 0 476700 -17.797857 -17.797857 -1.1573515e-06 -1.1949075e-05 -6.7133631e-06 1.5190384e-05 -17.797857 0 476709 -17.797857 -17.797857 4.6328903e-06 6.6629721e-06 7.7268861e-06 -4.9118712e-07 -17.797857 0 Loop time of 1.62287 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7976791926 -17.7978568698 -17.7978568698 Force two-norm initial, final = 0.0683631 7.0486e-08 Force max component initial, final = 0.0666137 3.28944e-08 Final line search alpha, max atom move = 0.5 1.64472e-08 Iterations, force evaluations = 803 1605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5311 | 1.5311 | 1.5311 | 0.0 | 94.35 Neigh | 0.0053549 | 0.0053549 | 0.0053549 | 0.0 | 0.33 Comm | 0.021274 | 0.021274 | 0.021274 | 0.0 | 1.31 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.06 Other | | 0.06394 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 476709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476709 -17.803046 -17.803046 -6.6349956 3.2923736 -2.7523711 -20.444989 -17.803046 0 476800 -17.80336 -17.80336 -0.035916755 -0.092847233 -0.36529401 0.35039098 -17.80336 0 476900 -17.803362 -17.803362 0.018297133 -0.10894496 0.077504105 0.086332251 -17.803362 0 477000 -17.803362 -17.803362 0.0025489515 0.0082534862 0.0021228688 -0.0027295006 -17.803362 0 477100 -17.803362 -17.803362 0.00073977541 0.00034028636 0.00028130532 0.0015977345 -17.803362 0 477200 -17.803362 -17.803362 1.9808129e-05 1.9322048e-05 1.1601232e-06 3.8942215e-05 -17.803362 0 477287 -17.803362 -17.803362 -2.9000905e-06 -5.121115e-06 -5.7618915e-06 2.1827351e-06 -17.803362 0 Loop time of 1.2426 on 1 procs for 578 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8030460305 -17.8033619882 -17.8033619882 Force two-norm initial, final = 0.090267 3.43092e-08 Force max component initial, final = 0.0870355 2.45227e-08 Final line search alpha, max atom move = 1 2.45227e-08 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1604 | 1.1604 | 1.1604 | 0.0 | 93.38 Neigh | 0.015651 | 0.015651 | 0.015651 | 0.0 | 1.26 Comm | 0.016855 | 0.016855 | 0.016855 | 0.0 | 1.36 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.06 Other | | 0.04888 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 38 Dangerous builds = 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 : 477287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477287 -17.80984 -17.80984 -7.4076825 3.7218431 -2.0665396 -23.878351 -17.80984 0 477300 -17.810207 -17.810207 -0.66766995 -0.48283835 -0.69777058 -0.82240093 -17.810207 0 477400 -17.810286 -17.810286 -0.029748969 0.18443329 -0.028955212 -0.24472499 -17.810286 0 477500 -17.810288 -17.810288 -0.19989231 -0.29797551 -0.23642575 -0.065275694 -17.810288 0 477600 -17.810288 -17.810288 0.15144237 0.19287612 0.11056879 0.15088221 -17.810288 0 477700 -17.810289 -17.810289 -5.3309682e-05 -0.0066976934 -0.017812346 0.02435011 -17.810289 0 477800 -17.810289 -17.810289 -0.0030723695 0.0024082511 -0.0035975238 -0.0080278357 -17.810289 0 477900 -17.810289 -17.810289 0.0017489011 -0.0071350364 0.011076706 0.0013050332 -17.810289 0 478000 -17.810289 -17.810289 -0.0090740517 -0.010698318 -0.0061341779 -0.010389659 -17.810289 0 478100 -17.810289 -17.810289 1.3734118e-05 -8.9670067e-05 -8.962032e-05 0.00022049274 -17.810289 0 478146 -17.810289 -17.810289 -2.245402e-05 -0.00014901302 -0.00016600466 0.00024765562 -17.810289 0 Loop time of 1.87836 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 = -17.8098402007 -17.8102891937 -17.8102891937 Force two-norm initial, final = 0.104918 1.45168e-06 Force max component initial, final = 0.101622 1.05401e-06 Final line search alpha, max atom move = 1 1.05401e-06 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.762 | 1.762 | 1.762 | 0.0 | 93.80 Neigh | 0.014565 | 0.014565 | 0.014565 | 0.0 | 0.78 Comm | 0.025343 | 0.025343 | 0.025343 | 0.0 | 1.35 Output | 0.00021839 | 0.00021839 | 0.00021839 | 0.0 | 0.01 Modify | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 0.07 Other | | 0.07499 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 478146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478146 -17.817893 -17.817893 -9.442804 3.3092869 -2.9786339 -28.659065 -17.817893 0 478200 -17.818495 -17.818495 -0.35071763 -1.2715007 -0.017421282 0.23676906 -17.818495 0 478300 -17.818526 -17.818526 -0.084219334 -0.30013808 0.076441064 -0.028960983 -17.818526 0 478400 -17.818527 -17.818527 -0.094523986 -0.063699158 -0.010121859 -0.20975094 -17.818527 0 478500 -17.818528 -17.818528 0.020159137 0.026251207 0.02756853 0.0066576739 -17.818528 0 478600 -17.818528 -17.818528 0.0092181999 0.010386825 0.0012334586 0.016034316 -17.818528 0 478700 -17.818528 -17.818528 0.0061599126 0.0046031742 0.0087425955 0.005133968 -17.818528 0 478800 -17.818528 -17.818528 0.00072471127 0.0012756718 0.0011028652 -0.00020440323 -17.818528 0 478855 -17.818528 -17.818528 -1.3795244e-06 -1.3672178e-05 1.5355346e-05 -5.8217409e-06 -17.818528 0 Loop time of 1.50271 on 1 procs for 709 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8178932296 -17.8185280469 -17.8185280469 Force two-norm initial, final = 0.125337 4.63581e-07 Force max component initial, final = 0.121931 9.05452e-08 Final line search alpha, max atom move = 0.5 4.52726e-08 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.398 | 1.398 | 1.398 | 0.0 | 93.03 Neigh | 0.023165 | 0.023165 | 0.023165 | 0.0 | 1.54 Comm | 0.020329 | 0.020329 | 0.020329 | 0.0 | 1.35 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.0009222 | 0.0009222 | 0.0009222 | 0.0 | 0.06 Other | | 0.06011 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 59 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478855 -17.827046 -17.827046 -11.168897 2.0400312 -3.099999 -32.446722 -17.827046 0 478900 -17.827794 -17.827794 0.13444469 0.65609848 -0.86710153 0.61433712 -17.827794 0 479000 -17.827851 -17.827851 0.08834255 0.065011527 0.070886804 0.12912932 -17.827851 0 479100 -17.827853 -17.827853 0.021255561 0.019154253 0.030832601 0.01377983 -17.827853 0 479200 -17.827854 -17.827854 0.0071834402 0.0078084837 -0.011850137 0.025591974 -17.827854 0 479300 -17.827854 -17.827854 -0.0015339444 -0.0061237614 -0.00045960652 0.0019815347 -17.827854 0 479341 -17.827854 -17.827854 -8.8479727e-05 -0.00027258562 -0.00017710756 0.00018425399 -17.827854 0 Loop time of 1.05774 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 = -17.8270462223 -17.8278535308 -17.8278535308 Force two-norm initial, final = 0.14104 1.6152e-06 Force max component initial, final = 0.137994 1.15869e-06 Final line search alpha, max atom move = 1 1.15869e-06 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98044 | 0.98044 | 0.98044 | 0.0 | 92.69 Neigh | 0.020046 | 0.020046 | 0.020046 | 0.0 | 1.90 Comm | 0.014465 | 0.014465 | 0.014465 | 0.0 | 1.37 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.06 Other | | 0.04207 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 50 Dangerous builds = 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 : 479341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479341 -17.836845 -17.836845 -11.218012 2.2318472 -3.3407237 -32.545159 -17.836845 0 479400 -17.837662 -17.837662 0.40926005 -2.0516621 0.96640002 2.3130422 -17.837662 0 479500 -17.837691 -17.837691 -0.017088782 -0.17345009 0.018411192 0.10377256 -17.837691 0 479600 -17.837691 -17.837691 -0.088827278 -0.06333398 -0.15156344 -0.051584416 -17.837691 0 479700 -17.837692 -17.837692 0.0015340367 0.0047850777 -0.0067100416 0.0065270741 -17.837692 0 479800 -17.837692 -17.837692 0.020087674 0.026913872 -0.023166684 0.056515832 -17.837692 0 479892 -17.837692 -17.837692 -0.00039149892 -0.00035452323 0.00057837542 -0.0013983489 -17.837692 0 Loop time of 1.15205 on 1 procs for 551 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8368454753 -17.8376917924 -17.8376917924 Force two-norm initial, final = 0.141711 6.7295e-06 Force max component initial, final = 0.138353 5.94478e-06 Final line search alpha, max atom move = 1 5.94478e-06 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0686 | 1.0686 | 1.0686 | 0.0 | 92.76 Neigh | 0.021516 | 0.021516 | 0.021516 | 0.0 | 1.87 Comm | 0.015668 | 0.015668 | 0.015668 | 0.0 | 1.36 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.06 Other | | 0.04546 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 479892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479892 -17.846338 -17.846338 -10.288968 2.9580575 -3.3135018 -30.51146 -17.846338 0 479900 -17.846837 -17.846837 0.61556375 0.35136772 0.35769233 1.1376312 -17.846837 0 480000 -17.847083 -17.847083 -0.43314149 -0.76596229 -0.49048757 -0.042974607 -17.847083 0 480100 -17.847091 -17.847091 0.12187285 0.26563904 0.058806742 0.041172769 -17.847091 0 480200 -17.847091 -17.847091 -0.0067745204 0.0043047523 0.004242137 -0.028870451 -17.847091 0 480300 -17.847091 -17.847091 0.0014539213 0.0017908381 -0.007034023 0.0096049487 -17.847091 0 480400 -17.847091 -17.847091 0.0083082748 0.0084937397 0.010356195 0.0060748893 -17.847091 0 480500 -17.847091 -17.847091 0.00016608284 -0.0030828562 0.0041244172 -0.0005433125 -17.847091 0 480600 -17.847091 -17.847091 2.1950694e-05 0.00027659508 0.00048899883 -0.00069974183 -17.847091 0 480695 -17.847091 -17.847091 0.00023224034 -0.0005071794 0.0010226051 0.00018129534 -17.847091 0 Loop time of 1.73911 on 1 procs for 803 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8463380427 -17.8470909993 -17.8470909993 Force two-norm initial, final = 0.133231 4.96577e-06 Force max component initial, final = 0.129653 4.34408e-06 Final line search alpha, max atom move = 1 4.34408e-06 Iterations, force evaluations = 803 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6285 | 1.6285 | 1.6285 | 0.0 | 93.64 Neigh | 0.018801 | 0.018801 | 0.018801 | 0.0 | 1.08 Comm | 0.022271 | 0.022271 | 0.022271 | 0.0 | 1.28 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0010636 | 0.0010636 | 0.0010636 | 0.0 | 0.06 Other | | 0.06831 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 480695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 480695 -17.854162 -17.854162 -8.3261082 2.7161546 -3.1186684 -24.575811 -17.854162 0 480700 -17.854464 -17.854464 8.5282896 16.452541 18.091424 -8.9590954 -17.854464 0 480800 -17.854638 -17.854638 -0.62691944 -0.60231436 -0.60376403 -0.67467992 -17.854638 0 480900 -17.854651 -17.854651 -0.024664032 -0.08178976 -0.12345993 0.1312576 -17.854651 0 481000 -17.854651 -17.854651 -0.019731567 -0.036002766 -0.019675536 -0.0035163977 -17.854651 0 481100 -17.854651 -17.854651 0.0087629767 0.026811512 0.017964032 -0.018486614 -17.854651 0 481200 -17.854651 -17.854651 0.00036764623 0.00078016822 0.0002299173 9.2853148e-05 -17.854651 0 481300 -17.854651 -17.854651 4.3677767e-05 0.00026992623 0.00043784177 -0.00057673469 -17.854651 0 481400 -17.854651 -17.854651 -4.8974113e-07 2.0813423e-05 2.7414961e-05 -4.9697608e-05 -17.854651 0 481401 -17.854651 -17.854651 -4.8974113e-07 2.0813423e-05 2.7414961e-05 -4.9697608e-05 -17.854651 0 Loop time of 1.45889 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8541622233 -17.8546514702 -17.8546514702 Force two-norm initial, final = 0.107674 4.39114e-07 Force max component initial, final = 0.104391 2.11114e-07 Final line search alpha, max atom move = 0.5 1.05557e-07 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3545 | 1.3545 | 1.3545 | 0.0 | 92.85 Neigh | 0.026316 | 0.026316 | 0.026316 | 0.0 | 1.80 Comm | 0.019887 | 0.019887 | 0.019887 | 0.0 | 1.36 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00091362 | 0.00091362 | 0.00091362 | 0.0 | 0.06 Other | | 0.05706 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 481401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481401 -17.858782 -17.858782 -4.3568718 2.1085776 -2.1560986 -13.023094 -17.858782 0 481500 -17.858925 -17.858925 -0.20343598 -0.29593554 -0.086839645 -0.22753276 -17.858925 0 481600 -17.858925 -17.858925 -0.016116129 -0.013464197 -0.0052593955 -0.029624793 -17.858925 0 481700 -17.858925 -17.858925 -0.0067642467 -0.0049879578 -0.047788738 0.032483956 -17.858925 0 481800 -17.858926 -17.858926 0.0039921055 0.0015286812 0.0062120069 0.0042356283 -17.858926 0 481900 -17.858926 -17.858926 0.0030474866 0.00022225654 0.0061632945 0.0027569088 -17.858926 0 482000 -17.858926 -17.858926 -0.001426553 0.0052859279 -0.0050849485 -0.0044806384 -17.858926 0 482100 -17.858926 -17.858926 -0.0022760984 0.0012417927 -0.0040731677 -0.0039969202 -17.858926 0 482193 -17.858926 -17.858926 0.00011396775 0.00011374517 0.00027610795 -4.7949857e-05 -17.858926 0 Loop time of 1.72574 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8587815365 -17.8589255198 -17.8589255198 Force two-norm initial, final = 0.057837 1.96795e-06 Force max component initial, final = 0.0553013 1.17236e-06 Final line search alpha, max atom move = 1 1.17236e-06 Iterations, force evaluations = 792 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6252 | 1.6252 | 1.6252 | 0.0 | 94.18 Neigh | 0.0080662 | 0.0080662 | 0.0080662 | 0.0 | 0.47 Comm | 0.022002 | 0.022002 | 0.022002 | 0.0 | 1.27 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.0011389 | 0.0011389 | 0.0011389 | 0.0 | 0.07 Other | | 0.06914 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 482193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482193 -17.858653 -17.858653 0.40954971 0.83937938 -0.73887232 1.1281421 -17.858653 0 482200 -17.858653 -17.858653 -0.06731281 -0.078105421 -0.054433309 -0.069399701 -17.858653 0 482300 -17.858654 -17.858654 -0.012014783 0.018876048 -0.010371787 -0.044548609 -17.858654 0 482400 -17.858654 -17.858654 -0.0085675217 -0.020587515 -0.008894112 0.0037790622 -17.858654 0 482500 -17.858654 -17.858654 -0.0008964795 -0.0020114017 -0.001968221 0.0012901842 -17.858654 0 482600 -17.858654 -17.858654 -0.0017546423 -0.0021600469 -0.0019354382 -0.0011684416 -17.858654 0 482673 -17.858654 -17.858654 0.00016134101 0.00018608529 0.00017072807 0.00012720968 -17.858654 0 Loop time of 0.976986 on 1 procs for 480 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8586525577 -17.858653613 -17.858653613 Force two-norm initial, final = 0.00681148 1.21333e-06 Force max component initial, final = 0.00478985 7.90078e-07 Final line search alpha, max atom move = 1 7.90078e-07 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92566 | 0.92566 | 0.92566 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011927 | 0.011927 | 0.011927 | 0.0 | 1.22 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.06 Other | | 0.0387 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482673 -17.853565 -17.853565 6.3419182 0.6781772 0.86553534 17.482042 -17.853565 0 482700 -17.853763 -17.853763 -0.45384536 -0.42275127 -0.34740611 -0.5913787 -17.853763 0 482800 -17.853785 -17.853785 0.0064712935 0.023198954 0.0039259158 -0.0077109891 -17.853785 0 482900 -17.853785 -17.853785 -0.011594641 -0.0062122563 -0.0070413005 -0.021530365 -17.853785 0 483000 -17.853785 -17.853785 -0.00045876726 0.00092981972 -0.00050207912 -0.0018040424 -17.853785 0 483100 -17.853785 -17.853785 -0.0010855869 -0.001569289 -2.3721973e-05 -0.0016637497 -17.853785 0 483200 -17.853785 -17.853785 -0.00064260527 -0.00051985265 -0.00075704014 -0.00065092301 -17.853785 0 483300 -17.853785 -17.853785 -0.00015337698 4.2889072e-05 -0.00038340902 -0.00011961099 -17.853785 0 483379 -17.853785 -17.853785 -4.1424101e-07 -1.546248e-06 -1.023228e-06 1.326753e-06 -17.853785 0 Loop time of 1.47007 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.853565262 -17.8537849254 -17.8537849254 Force two-norm initial, final = 0.075718 1.71954e-07 Force max component initial, final = 0.074226 4.07296e-08 Final line search alpha, max atom move = 0.5 2.03648e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3811 | 1.3811 | 1.3811 | 0.0 | 93.95 Neigh | 0.010792 | 0.010792 | 0.010792 | 0.0 | 0.73 Comm | 0.01864 | 0.01864 | 0.01864 | 0.0 | 1.27 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.06 Other | | 0.05842 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 483379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483379 -17.844876 -17.844876 10.451149 -1.3644667 2.0185687 30.699345 -17.844876 0 483400 -17.845435 -17.845435 5.3730573 9.8490475 0.4872289 5.7828955 -17.845435 0 483500 -17.845518 -17.845518 0.034958636 0.040848412 0.040286319 0.023741176 -17.845518 0 483600 -17.845519 -17.845519 -0.01696387 -0.041061135 0.039567291 -0.049397766 -17.845519 0 483700 -17.845519 -17.845519 -0.0016133897 0.0021932309 0.00087959012 -0.0079129902 -17.845519 0 483800 -17.845519 -17.845519 0.0085315865 -0.006626845 0.025678501 0.0065431031 -17.845519 0 483900 -17.845519 -17.845519 -0.013708969 -0.022229448 -0.002654312 -0.016243148 -17.845519 0 484000 -17.845519 -17.845519 -0.0031397366 -0.0027396653 -0.0039177273 -0.0027618172 -17.845519 0 484100 -17.845519 -17.845519 -0.00058333798 -0.0011056284 -0.0016859989 0.0010416134 -17.845519 0 484200 -17.845519 -17.845519 0.00063290234 -0.00016306104 0.0028507432 -0.00078897512 -17.845519 0 484278 -17.845519 -17.845519 0.00092315501 0.0013958377 0.0010643698 0.00030925753 -17.845519 0 Loop time of 1.88213 on 1 procs for 899 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.844875922 -17.8455188674 -17.8455188674 Force two-norm initial, final = 0.133106 7.57857e-06 Force max component initial, final = 0.13037 5.93029e-06 Final line search alpha, max atom move = 1 5.93029e-06 Iterations, force evaluations = 899 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.768 | 1.768 | 1.768 | 0.0 | 93.94 Neigh | 0.015049 | 0.015049 | 0.015049 | 0.0 | 0.80 Comm | 0.023936 | 0.023936 | 0.023936 | 0.0 | 1.27 Output | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.01 Modify | 0.0012224 | 0.0012224 | 0.0012224 | 0.0 | 0.06 Other | | 0.07373 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 484278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484278 -17.834424 -17.834424 13.454993 -2.2427644 3.7056742 38.902069 -17.834424 0 484300 -17.835292 -17.835292 -4.4437645 -0.21465324 -5.7663566 -7.3502836 -17.835292 0 484400 -17.835408 -17.835408 0.81766768 1.8528858 -0.19592651 0.79604377 -17.835408 0 484500 -17.835414 -17.835414 0.15632365 0.021591747 0.36140957 0.085969635 -17.835414 0 484600 -17.835414 -17.835414 -0.030543443 -0.099674454 0.017248598 -0.0092044723 -17.835414 0 484700 -17.835414 -17.835414 -0.0056488993 -0.0056203126 -0.0059205124 -0.0054058729 -17.835414 0 484800 -17.835414 -17.835414 -0.0034305207 -0.0027873751 -0.0024870408 -0.0050171463 -17.835414 0 484879 -17.835414 -17.835414 0.00035130979 0.00011557287 8.8567064e-05 0.00084978944 -17.835414 0 Loop time of 1.26641 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 = -17.8344239962 -17.8354144698 -17.8354144698 Force two-norm initial, final = 0.169158 3.90914e-06 Force max component initial, final = 0.165257 3.60972e-06 Final line search alpha, max atom move = 1 3.60972e-06 Iterations, force evaluations = 601 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1765 | 1.1765 | 1.1765 | 0.0 | 92.90 Neigh | 0.021413 | 0.021413 | 0.021413 | 0.0 | 1.69 Comm | 0.017234 | 0.017234 | 0.017234 | 0.0 | 1.36 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00083518 | 0.00083518 | 0.00083518 | 0.0 | 0.07 Other | | 0.0503 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 56 Dangerous builds = 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 : 484879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484879 -17.823772 -17.823772 14.230599 -1.9793723 3.04087 41.630299 -17.823772 0 484900 -17.82472 -17.82472 4.1009364 -2.3604249 1.6646254 12.998609 -17.82472 0 485000 -17.824874 -17.824874 0.033336632 0.055518624 0.026589738 0.017901535 -17.824874 0 485100 -17.824876 -17.824876 -0.006812566 0.013251932 -0.0066678645 -0.027021765 -17.824876 0 485200 -17.824876 -17.824876 0.0016732542 0.0054981083 0.0055899582 -0.0060683037 -17.824876 0 485300 -17.824876 -17.824876 0.0012691896 0.0016854396 0.0014760525 0.00064607661 -17.824876 0 485400 -17.824876 -17.824876 -0.00046611325 0.00055505626 -0.00027492816 -0.0016784678 -17.824876 0 485481 -17.824876 -17.824876 -2.6830122e-05 1.8588855e-05 -0.00025866165 0.00015958243 -17.824876 0 Loop time of 1.33592 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 = -17.8237724225 -17.8248761081 -17.8248761081 Force two-norm initial, final = 0.180605 1.37973e-06 Force max component initial, final = 0.17692 1.09969e-06 Final line search alpha, max atom move = 1 1.09969e-06 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2383 | 1.2383 | 1.2383 | 0.0 | 92.69 Neigh | 0.025782 | 0.025782 | 0.025782 | 0.0 | 1.93 Comm | 0.018261 | 0.018261 | 0.018261 | 0.0 | 1.37 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.06 Other | | 0.05262 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 485481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485481 -17.819543 -17.819543 7.1809033 1.5374699 -0.23127376 20.236514 -17.819543 0 485500 -17.819763 -17.819763 -1.1658426 -2.6157109 1.7583848 -2.6402018 -17.819763 0 485600 -17.819801 -17.819801 -0.15683116 -0.28220187 -0.035492007 -0.1527996 -17.819801 0 485700 -17.819802 -17.819802 -0.083106729 -0.070689247 -0.23636792 0.057736983 -17.819802 0 485800 -17.819802 -17.819802 -0.054820651 -0.051497984 0.085654004 -0.19861797 -17.819802 0 485900 -17.819803 -17.819803 0.016864153 0.008516187 0.043828724 -0.0017524536 -17.819803 0 486000 -17.819803 -17.819803 0.002018033 0.00012099148 0.0025057696 0.0034273379 -17.819803 0 486100 -17.819803 -17.819803 -2.4164969e-06 -1.1259803e-05 -1.6504298e-05 2.051461e-05 -17.819803 0 486155 -17.819803 -17.819803 -7.6327396e-06 -5.1571766e-06 -1.995257e-05 2.2115272e-06 -17.819803 0 Loop time of 1.4433 on 1 procs for 674 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8195432328 -17.8198032356 -17.8198032356 Force two-norm initial, final = 0.0876112 9.00863e-08 Force max component initial, final = 0.0860401 8.48542e-08 Final line search alpha, max atom move = 1 8.48542e-08 Iterations, force evaluations = 674 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3549 | 1.3549 | 1.3549 | 0.0 | 93.87 Neigh | 0.011517 | 0.011517 | 0.011517 | 0.0 | 0.80 Comm | 0.018322 | 0.018322 | 0.018322 | 0.0 | 1.27 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.06 Other | | 0.05758 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 486155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486155 -17.808631 -17.808631 13.938407 -2.5501241 2.9310129 41.434332 -17.808631 0 486200 -17.809642 -17.809642 -0.47661152 -0.74730862 -0.18174908 -0.50077688 -17.809642 0 486300 -17.809702 -17.809702 -0.15570696 -0.11658331 -0.24181177 -0.10872582 -17.809702 0 486400 -17.809702 -17.809702 -0.023226877 -0.018965956 -0.040305645 -0.010409032 -17.809702 0 486500 -17.809702 -17.809702 -0.00018185206 -0.007076116 0.0065578705 -2.7310709e-05 -17.809702 0 486600 -17.809702 -17.809702 -0.018150855 -0.029843293 -0.022900458 -0.0017088146 -17.809702 0 486700 -17.809702 -17.809702 0.00087781246 0.0016175171 0.00043577729 0.00058014302 -17.809702 0 486800 -17.809702 -17.809702 -5.8539116e-05 -8.9689847e-05 -7.3518956e-05 -1.2408545e-05 -17.809702 0 486900 -17.809702 -17.809702 3.0402805e-06 9.96547e-06 1.3651523e-06 -2.2097808e-06 -17.809702 0 486942 -17.809702 -17.809702 6.1255219e-06 7.0904743e-06 8.356086e-06 2.9300055e-06 -17.809702 0 Loop time of 1.64639 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8086311459 -17.8097022488 -17.8097022488 Force two-norm initial, final = 0.179871 4.97009e-08 Force max component initial, final = 0.17621 3.55507e-08 Final line search alpha, max atom move = 1 3.55507e-08 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5355 | 1.5355 | 1.5355 | 0.0 | 93.27 Neigh | 0.021644 | 0.021644 | 0.021644 | 0.0 | 1.31 Comm | 0.022519 | 0.022519 | 0.022519 | 0.0 | 1.37 Output | 0.00019789 | 0.00019789 | 0.00019789 | 0.0 | 0.01 Modify | 0.0011303 | 0.0011303 | 0.0011303 | 0.0 | 0.07 Other | | 0.06539 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 486942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486942 -17.799937 -17.799937 11.648187 -3.7315757 1.8264851 36.849652 -17.799937 0 487000 -17.800767 -17.800767 -0.022801334 -0.043584513 -0.34519193 0.32037244 -17.800767 0 487100 -17.800798 -17.800798 -0.17955559 -0.21445637 -0.21249091 -0.1117195 -17.800798 0 487200 -17.800798 -17.800798 0.015865188 0.027467387 0.011674175 0.0084540027 -17.800798 0 487300 -17.800798 -17.800798 9.2303914e-05 -0.0015956579 -0.0007331302 0.0026056999 -17.800798 0 487400 -17.800798 -17.800798 0.0037652971 0.0043557186 -0.00035050009 0.0072906727 -17.800798 0 487500 -17.800798 -17.800798 0.0065946465 0.007853755 0.0054006808 0.0065295038 -17.800798 0 487600 -17.800798 -17.800798 0.00028982248 0.00048934173 0.00022803769 0.00015208801 -17.800798 0 487698 -17.800798 -17.800798 1.6475549e-06 -8.2523632e-06 -2.0732705e-06 1.5268298e-05 -17.800798 0 Loop time of 1.57773 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 = -17.7999365103 -17.8007984723 -17.8007984723 Force two-norm initial, final = 0.16028 1.31544e-07 Force max component initial, final = 0.156786 6.49611e-08 Final line search alpha, max atom move = 1 6.49611e-08 Iterations, force evaluations = 756 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4796 | 1.4796 | 1.4796 | 0.0 | 93.78 Neigh | 0.014992 | 0.014992 | 0.014992 | 0.0 | 0.95 Comm | 0.020052 | 0.020052 | 0.020052 | 0.0 | 1.27 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00097942 | 0.00097942 | 0.00097942 | 0.0 | 0.06 Other | | 0.06195 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 487698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487698 -17.792696 -17.792696 10.151968 -2.8460308 1.7505797 31.551356 -17.792696 0 487700 -17.792731 -17.792731 -0.4825936 0.95774873 0.95036554 -3.3558951 -17.792731 0 487800 -17.793304 -17.793304 0.18035506 0.49041828 -0.61324604 0.66389294 -17.793304 0 487900 -17.793321 -17.793321 0.047502223 0.095291077 0.0089611638 0.038254427 -17.793321 0 488000 -17.793321 -17.793321 0.0088147289 0.013626572 0.019224908 -0.0064072929 -17.793321 0 488100 -17.793321 -17.793321 0.0094269632 0.0044767396 -0.01590366 0.039707811 -17.793321 0 488200 -17.793321 -17.793321 -0.0033006046 -0.0019404468 0.0011304232 -0.0090917901 -17.793321 0 488300 -17.793321 -17.793321 0.002417774 0.0011261003 0.001583099 0.0045441227 -17.793321 0 488400 -17.793321 -17.793321 1.2183789e-05 1.5141936e-05 1.7960909e-05 3.4485228e-06 -17.793321 0 488404 -17.793321 -17.793321 1.5234292e-09 -6.1677564e-07 7.1717288e-07 -9.5826956e-08 -17.793321 0 Loop time of 1.49243 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7926959243 -17.793321063 -17.793321063 Force two-norm initial, final = 0.137152 1.18065e-07 Force max component initial, final = 0.1343 3.12105e-08 Final line search alpha, max atom move = 0.5 1.56052e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3936 | 1.3936 | 1.3936 | 0.0 | 93.38 Neigh | 0.020217 | 0.020217 | 0.020217 | 0.0 | 1.35 Comm | 0.019548 | 0.019548 | 0.019548 | 0.0 | 1.31 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00090742 | 0.00090742 | 0.00090742 | 0.0 | 0.06 Other | | 0.058 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 488404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488404 -17.786805 -17.786805 8.2459909 -2.4821485 1.4246684 25.795453 -17.786805 0 488500 -17.787225 -17.787225 0.19864387 -0.25308518 -0.071668455 0.92068524 -17.787225 0 488600 -17.787226 -17.787226 0.045197684 0.097946433 0.012845769 0.024800849 -17.787226 0 488700 -17.787226 -17.787226 -0.0095154326 0.0010651224 -0.031128315 0.0015168943 -17.787226 0 488800 -17.787226 -17.787226 -3.1871743e-05 -0.00027060835 -0.0002354101 0.00041040322 -17.787226 0 488843 -17.787226 -17.787226 0.0012875024 0.0016391577 0.00088480681 0.0013385425 -17.787226 0 Loop time of 0.893315 on 1 procs for 439 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 = -17.7868047817 -17.7872262475 -17.7872262475 Force two-norm initial, final = 0.112198 1.07759e-05 Force max component initial, final = 0.10984 6.98213e-06 Final line search alpha, max atom move = 1 6.98213e-06 Iterations, force evaluations = 439 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82874 | 0.82874 | 0.82874 | 0.0 | 92.77 Neigh | 0.016304 | 0.016304 | 0.016304 | 0.0 | 1.83 Comm | 0.012281 | 0.012281 | 0.012281 | 0.0 | 1.37 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.06 Other | | 0.03533 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 40 Dangerous builds = 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 : 488843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488843 -17.782279 -17.782279 5.578392 -2.5926245 0.54636789 18.781433 -17.782279 0 488900 -17.782509 -17.782509 0.55846694 1.3816849 -1.1213329 1.4150489 -17.782509 0 489000 -17.782516 -17.782516 0.16329291 0.344077 0.016404689 0.12939704 -17.782516 0 489100 -17.782517 -17.782517 0.037617412 0.01524117 0.050410996 0.04720007 -17.782517 0 489200 -17.782517 -17.782517 -0.65188356 -0.32449862 -0.75213871 -0.87901333 -17.782517 0 489300 -17.782517 -17.782517 0.0047514596 0.0013731658 0.026104526 -0.013223313 -17.782517 0 489400 -17.782517 -17.782517 0.015927885 0.021503254 0.0036764464 0.022603954 -17.782517 0 489500 -17.782517 -17.782517 0.0050548915 0.0035740639 0.0086919134 0.0028986973 -17.782517 0 489583 -17.782517 -17.782517 5.8688003e-06 0.00021651288 2.4489791e-05 -0.00022339627 -17.782517 0 Loop time of 1.55413 on 1 procs for 740 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7822786864 -17.7825174344 -17.7825174344 Force two-norm initial, final = 0.0821002 1.34504e-06 Force max component initial, final = 0.0799982 9.51528e-07 Final line search alpha, max atom move = 1 9.51528e-07 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4628 | 1.4628 | 1.4628 | 0.0 | 94.12 Neigh | 0.0089676 | 0.0089676 | 0.0089676 | 0.0 | 0.58 Comm | 0.019614 | 0.019614 | 0.019614 | 0.0 | 1.26 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00093246 | 0.00093246 | 0.00093246 | 0.0 | 0.06 Other | | 0.06172 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 489583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489583 -17.779089 -17.779089 3.6979931 -1.5061153 -0.33471683 12.934811 -17.779089 0 489600 -17.779197 -17.779197 0.90994516 1.924303 4.6176164 -3.8120839 -17.779197 0 489700 -17.779215 -17.779215 0.063405424 -0.28818231 0.73743915 -0.25904056 -17.779215 0 489800 -17.779215 -17.779215 -0.070124353 -0.00089009686 -0.10528929 -0.10419367 -17.779215 0 489900 -17.779215 -17.779215 -0.012820585 -0.023311216 -0.01904434 0.0038938025 -17.779215 0 490000 -17.779215 -17.779215 0.0016240386 0.014925372 -0.0042463053 -0.0058069508 -17.779215 0 490100 -17.779215 -17.779215 -4.8145842e-05 0.00021337945 -0.00015960369 -0.00019821328 -17.779215 0 490128 -17.779215 -17.779215 1.3944142e-05 1.4688504e-05 1.996883e-05 7.1750922e-06 -17.779215 0 Loop time of 1.15804 on 1 procs for 545 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7790894133 -17.77921505 -17.77921505 Force two-norm initial, final = 0.0564298 1.17596e-07 Force max component initial, final = 0.055107 8.5088e-08 Final line search alpha, max atom move = 1 8.5088e-08 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0865 | 1.0865 | 1.0865 | 0.0 | 93.82 Neigh | 0.010796 | 0.010796 | 0.010796 | 0.0 | 0.93 Comm | 0.014558 | 0.014558 | 0.014558 | 0.0 | 1.26 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.06 Other | | 0.04541 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 490128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490128 -17.777205 -17.777205 1.8793751 -0.90928539 -0.65310999 7.2005206 -17.777205 0 490200 -17.777244 -17.777244 0.0068274679 -0.021779066 -0.094022036 0.13628351 -17.777244 0 490300 -17.777245 -17.777245 -0.014041918 0.0023397192 -0.026395657 -0.018069818 -17.777245 0 490400 -17.777245 -17.777245 -0.00044845255 -0.0018889615 0.00011129318 0.00043231065 -17.777245 0 490500 -17.777245 -17.777245 -0.00036754711 -0.00013581328 0.00018818957 -0.0011550176 -17.777245 0 490600 -17.777245 -17.777245 1.2503155e-05 -0.00026685223 -0.0001522553 0.000456617 -17.777245 0 490624 -17.777245 -17.777245 -2.4620884e-05 -6.8197785e-05 -5.9711678e-05 5.4046809e-05 -17.777245 0 Loop time of 1.04765 on 1 procs for 496 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7772054591 -17.7772449292 -17.7772449292 Force two-norm initial, final = 0.0316142 4.72107e-07 Force max component initial, final = 0.0306821 2.90622e-07 Final line search alpha, max atom move = 1 2.90622e-07 Iterations, force evaluations = 496 991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98543 | 0.98543 | 0.98543 | 0.0 | 94.06 Neigh | 0.0047941 | 0.0047941 | 0.0047941 | 0.0 | 0.46 Comm | 0.013817 | 0.013817 | 0.013817 | 0.0 | 1.32 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.07 Other | | 0.04276 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490624 -17.776587 -17.776587 0.87001038 -0.26618249 0.11665767 2.759556 -17.776587 0 490700 -17.776592 -17.776592 0.097942046 0.23978195 0.092568679 -0.038524493 -17.776592 0 490800 -17.776592 -17.776592 0.039550068 0.04249962 0.094064923 -0.017914338 -17.776592 0 490900 -17.776592 -17.776592 0.037925206 0.098022897 -0.0033614759 0.019114197 -17.776592 0 491000 -17.776592 -17.776592 0.0096082173 0.013967328 0.0091630562 0.0056942679 -17.776592 0 491100 -17.776592 -17.776592 0.00083870007 0.0084515511 -0.0048931915 -0.0010422594 -17.776592 0 491200 -17.776592 -17.776592 -0.00086307631 0.000994019 -0.0042186326 0.00063538465 -17.776592 0 491300 -17.776592 -17.776592 -0.00031079301 -0.0012480087 -8.8844703e-05 0.00040447441 -17.776592 0 491400 -17.776592 -17.776592 -0.00045057994 -0.00052700926 -0.00053834665 -0.0002863839 -17.776592 0 491434 -17.776592 -17.776592 -8.1375058e-06 4.7632576e-05 -0.0001689802 9.6935103e-05 -17.776592 0 Loop time of 1.75708 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7765868193 -17.776591941 -17.776591941 Force two-norm initial, final = 0.0119998 8.59854e-07 Force max component initial, final = 0.0117597 7.20124e-07 Final line search alpha, max atom move = 1 7.20124e-07 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6625 | 1.6625 | 1.6625 | 0.0 | 94.62 Neigh | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 0.08 Comm | 0.021451 | 0.021451 | 0.021451 | 0.0 | 1.22 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.06 Other | | 0.07048 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 491434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491434 -17.777235 -17.777235 -0.84156132 0.32249713 -0.17212863 -2.6750525 -17.777235 0 491500 -17.77724 -17.77724 0.0038037321 -0.20796381 0.03601129 0.18336372 -17.77724 0 491600 -17.77724 -17.77724 0.010363618 0.032680375 0.02493152 -0.026521042 -17.77724 0 491700 -17.77724 -17.77724 -0.025540205 -0.020541802 -0.048374508 -0.0077043049 -17.77724 0 491800 -17.77724 -17.77724 -0.0011338139 -0.024189475 0.01780459 0.0029834439 -17.77724 0 491900 -17.77724 -17.77724 -0.00020721379 0.0027316791 -0.0062293156 0.0028759951 -17.77724 0 492000 -17.77724 -17.77724 -8.8352263e-05 7.0397925e-05 -1.3955614e-05 -0.0003214991 -17.77724 0 492100 -17.77724 -17.77724 -3.4304277e-06 4.0072233e-05 -2.9592436e-06 -4.7404272e-05 -17.77724 0 492120 -17.77724 -17.77724 -2.4443945e-05 -2.2860053e-05 1.1032155e-05 -6.1503937e-05 -17.77724 0 Loop time of 1.45515 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 = -17.7772352208 -17.7772400836 -17.7772400836 Force two-norm initial, final = 0.0116726 2.84165e-07 Force max component initial, final = 0.0114 2.62105e-07 Final line search alpha, max atom move = 1 2.62105e-07 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3774 | 1.3774 | 1.3774 | 0.0 | 94.65 Neigh | 0.0010431 | 0.0010431 | 0.0010431 | 0.0 | 0.07 Comm | 0.017672 | 0.017672 | 0.017672 | 0.0 | 1.21 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.06 Other | | 0.05807 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492120 -17.779153 -17.779153 -2.5122296 0.8820631 -0.45285608 -7.9658957 -17.779153 0 492200 -17.779196 -17.779196 -0.30470008 -0.49743511 -0.065312873 -0.35135226 -17.779196 0 492300 -17.779197 -17.779197 -0.0072660055 0.020375554 0.012940076 -0.055113646 -17.779197 0 492400 -17.779197 -17.779197 -0.011819373 -0.0074707007 -0.011865713 -0.016121705 -17.779197 0 492500 -17.779197 -17.779197 -0.0029253424 -0.0031946393 -0.0065192976 0.00093790967 -17.779197 0 492600 -17.779197 -17.779197 -0.0018247042 -0.0024917843 -0.0023023654 -0.00067996274 -17.779197 0 492689 -17.779197 -17.779197 -0.00045155339 -0.00042284006 -0.00051817682 -0.0004136433 -17.779197 0 Loop time of 1.21042 on 1 procs for 569 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7791526333 -17.7791966872 -17.7791966872 Force two-norm initial, final = 0.0347083 3.5018e-06 Force max component initial, final = 0.0339463 2.20798e-06 Final line search alpha, max atom move = 1 2.20798e-06 Iterations, force evaluations = 569 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1395 | 1.1395 | 1.1395 | 0.0 | 94.14 Neigh | 0.0055997 | 0.0055997 | 0.0055997 | 0.0 | 0.46 Comm | 0.016323 | 0.016323 | 0.016323 | 0.0 | 1.35 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00078773 | 0.00078773 | 0.00078773 | 0.0 | 0.07 Other | | 0.04812 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 492689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492689 -17.782361 -17.782361 -4.1497331 1.3953643 -0.72847397 -13.11609 -17.782361 0 492700 -17.78246 -17.78246 -0.46081601 -0.25780012 -0.60120444 -0.52344349 -17.78246 0 492800 -17.782482 -17.782482 0.034922564 -0.32589702 0.040118047 0.39054666 -17.782482 0 492900 -17.782483 -17.782483 0.088093252 0.15265976 0.064481735 0.047138257 -17.782483 0 493000 -17.782483 -17.782483 -0.058599972 -0.13409931 -0.014887561 -0.026813044 -17.782483 0 493100 -17.782483 -17.782483 -0.0033421542 0.0062569375 -0.025043524 0.0087601235 -17.782483 0 493200 -17.782483 -17.782483 -0.00074141549 -0.011255622 0.00096470429 0.0080666714 -17.782483 0 493300 -17.782483 -17.782483 -2.9409868e-05 0.0046749378 -0.0023057498 -0.0024574176 -17.782483 0 493400 -17.782483 -17.782483 -0.00039275695 0.0011462838 0.0048755896 -0.0072001442 -17.782483 0 493430 -17.782483 -17.782483 -3.2902298e-05 0.00020110229 0.00013678428 -0.00043659347 -17.782483 0 Loop time of 1.57759 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 = -17.7823609323 -17.7824827986 -17.7824827986 Force two-norm initial, final = 0.0571176 2.4796e-06 Force max component initial, final = 0.0558878 1.86033e-06 Final line search alpha, max atom move = 1 1.86033e-06 Iterations, force evaluations = 741 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4836 | 1.4836 | 1.4836 | 0.0 | 94.04 Neigh | 0.0098896 | 0.0098896 | 0.0098896 | 0.0 | 0.63 Comm | 0.020865 | 0.020865 | 0.020865 | 0.0 | 1.32 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.0010164 | 0.0010164 | 0.0010164 | 0.0 | 0.06 Other | | 0.06202 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 493430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493430 -17.78689 -17.78689 -5.7540678 1.8456212 -0.99736861 -18.110456 -17.78689 0 493500 -17.787125 -17.787125 0.81257967 0.090898266 0.76881453 1.5780262 -17.787125 0 493600 -17.787126 -17.787126 -0.068822192 -0.024286029 0.068641714 -0.25082226 -17.787126 0 493700 -17.787126 -17.787126 -0.0046869809 -0.024097678 -0.051916012 0.061952747 -17.787126 0 493800 -17.787127 -17.787127 0.014454672 0.018832632 0.010619158 0.013912226 -17.787127 0 493900 -17.787128 -17.787128 -0.00092371584 -0.020323926 0.0037922094 0.01376057 -17.787128 0 494000 -17.787128 -17.787128 -0.0075465155 0.0032596611 -0.0035811655 -0.022318042 -17.787128 0 494100 -17.787128 -17.787128 -0.014215275 -0.02450617 -0.0028287927 -0.015310863 -17.787128 0 494200 -17.787128 -17.787128 0.00029823765 5.4870456e-05 -0.00039232236 0.0012321649 -17.787128 0 494300 -17.787128 -17.787128 -0.00025591998 -0.00028143588 -0.00028249253 -0.00020383154 -17.787128 0 494398 -17.787128 -17.787128 1.2380031e-06 1.9573586e-09 -3.8070135e-07 4.0927533e-06 -17.787128 0 Loop time of 2.09087 on 1 procs for 968 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.786890448 -17.7871276977 -17.7871276977 Force two-norm initial, final = 0.0788267 2.30983e-08 Force max component initial, final = 0.0771554 1.74363e-08 Final line search alpha, max atom move = 1 1.74363e-08 Iterations, force evaluations = 968 1935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9691 | 1.9691 | 1.9691 | 0.0 | 94.18 Neigh | 0.010604 | 0.010604 | 0.010604 | 0.0 | 0.51 Comm | 0.02747 | 0.02747 | 0.02747 | 0.0 | 1.31 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.07 Other | | 0.08211 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 494398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494398 -17.792801 -17.792801 -6.5819689 3.1444091 -1.0768524 -21.813463 -17.792801 0 494400 -17.792819 -17.792819 -1.975607 -2.4565346 -2.5556606 -0.91462577 -17.792819 0 494500 -17.793165 -17.793165 -0.15135107 -0.43149254 0.39683225 -0.41939291 -17.793165 0 494600 -17.79317 -17.79317 -0.044090591 -0.045530527 -0.064923379 -0.021817867 -17.79317 0 494700 -17.79317 -17.79317 -0.041395862 -0.029169033 -0.015608607 -0.079409947 -17.79317 0 494800 -17.79317 -17.79317 0.010984285 0.03595943 -0.0045789825 0.0015724077 -17.79317 0 494900 -17.79317 -17.79317 0.011710244 0.019797309 0.012513747 0.0028196756 -17.79317 0 495000 -17.79317 -17.79317 0.00017596794 0.00032560571 2.6496187e-05 0.00017580192 -17.79317 0 495100 -17.79317 -17.79317 0.00012525411 -0.00020078385 0.00028229108 0.0002942551 -17.79317 0 495200 -17.79317 -17.79317 0.00020871834 -0.00012126479 5.4141628e-05 0.00069327817 -17.79317 0 495300 -17.79317 -17.79317 -1.6838232e-07 3.6554221e-07 4.9093444e-07 -1.3616236e-06 -17.79317 0 495400 -17.79317 -17.79317 -5.3472454e-07 -6.8662713e-07 -7.7615109e-07 -1.4139539e-07 -17.79317 0 495500 -17.79317 -17.79317 9.5692117e-09 6.4436859e-09 1.2703813e-08 9.560136e-09 -17.79317 0 495558 -17.79317 -17.79317 -9.6703678e-10 7.2576691e-10 5.625061e-10 -4.1893833e-09 -17.79317 0 Loop time of 2.40699 on 1 procs for 1160 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7928014826 -17.7931701774 -17.7931701774 Force two-norm initial, final = 0.0954873 1.8319e-11 Force max component initial, final = 0.0929089 1.78439e-11 Final line search alpha, max atom move = 1 1.78439e-11 Iterations, force evaluations = 1160 2317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2642 | 2.2642 | 2.2642 | 0.0 | 94.07 Neigh | 0.013206 | 0.013206 | 0.013206 | 0.0 | 0.55 Comm | 0.03232 | 0.03232 | 0.03232 | 0.0 | 1.34 Output | 0.00024581 | 0.00024581 | 0.00024581 | 0.0 | 0.01 Modify | 0.0015359 | 0.0015359 | 0.0015359 | 0.0 | 0.06 Other | | 0.09548 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 495558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 495558 -17.800084 -17.800084 -8.8202747 2.4250996 -1.5108833 -27.37504 -17.800084 0 495600 -17.800611 -17.800611 0.38437106 0.19559276 0.56942317 0.38809726 -17.800611 0 495700 -17.800646 -17.800646 -0.073988919 0.3685875 -0.44702183 -0.14353243 -17.800646 0 495800 -17.800649 -17.800649 0.033108374 0.21219208 0.046320141 -0.15918709 -17.800649 0 495900 -17.800649 -17.800649 -0.1577374 -0.077873656 -0.12777316 -0.26756539 -17.800649 0 496000 -17.80065 -17.80065 0.00094036848 -0.00063869547 -0.0035302177 0.0069900186 -17.80065 0 496100 -17.80065 -17.80065 0.0022942423 0.0021686464 -0.00093812112 0.0056522016 -17.80065 0 496200 -17.80065 -17.80065 0.00012714971 -0.00048629867 0.0018577602 -0.00099001245 -17.80065 0 496300 -17.80065 -17.80065 -2.5406666e-05 -3.0783928e-05 -2.7823274e-05 -1.7612796e-05 -17.80065 0 496344 -17.80065 -17.80065 -2.3969617e-05 -1.241195e-07 1.2443088e-06 -7.3029041e-05 -17.80065 0 Loop time of 1.62616 on 1 procs for 786 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8000835173 -17.8006498147 -17.8006498147 Force two-norm initial, final = 0.118987 3.11783e-07 Force max component initial, final = 0.116564 3.10965e-07 Final line search alpha, max atom move = 1 3.10965e-07 Iterations, force evaluations = 786 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.524 | 1.524 | 1.524 | 0.0 | 93.72 Neigh | 0.015348 | 0.015348 | 0.015348 | 0.0 | 0.94 Comm | 0.021936 | 0.021936 | 0.021936 | 0.0 | 1.35 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00097728 | 0.00097728 | 0.00097728 | 0.0 | 0.06 Other | | 0.06374 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 496344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496344 -17.808721 -17.808721 -9.8073784 3.2137886 -1.4624441 -31.17348 -17.808721 0 496400 -17.809437 -17.809437 0.12640808 0.060556607 0.28670631 0.031961336 -17.809437 0 496500 -17.809472 -17.809472 0.15162159 0.17747112 0.046770815 0.23062283 -17.809472 0 496600 -17.809472 -17.809472 0.00086483165 -0.018691276 -0.025544698 0.046830468 -17.809472 0 496648 -17.809472 -17.809472 0.00017227537 -5.674777e-05 -0.0001969062 0.00077048009 -17.809472 0 Loop time of 0.644475 on 1 procs for 304 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.808720551 -17.8094722123 -17.8094722123 Force two-norm initial, final = 0.135615 4.88322e-06 Force max component initial, final = 0.13269 3.27966e-06 Final line search alpha, max atom move = 1 3.27966e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58557 | 0.58557 | 0.58557 | 0.0 | 90.86 Neigh | 0.022615 | 0.022615 | 0.022615 | 0.0 | 3.51 Comm | 0.0099072 | 0.0099072 | 0.0099072 | 0.0 | 1.54 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.07 Other | | 0.02585 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 56 Dangerous builds = 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 : 496648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496648 -17.818587 -17.818587 -12.43397 0.85906494 -2.5080329 -35.652941 -17.818587 0 496700 -17.819514 -17.819514 -2.4592663 -0.86459365 -2.478059 -4.0351461 -17.819514 0 496800 -17.819559 -17.819559 -0.31914453 0.12167235 0.0054900491 -1.084596 -17.819559 0 496900 -17.819561 -17.819561 0.033206 -0.039980119 0.044937068 0.09466105 -17.819561 0 497000 -17.819561 -17.819561 0.022852474 0.014813445 0.044628857 0.0091151209 -17.819561 0 497100 -17.819561 -17.819561 0.0067497671 0.01656205 0.0062263968 -0.0025391454 -17.819561 0 497200 -17.819561 -17.819561 0.00031437973 -0.00077615019 0.0054875985 -0.0037683091 -17.819561 0 497300 -17.819561 -17.819561 -0.0031422351 0.00044068075 -0.0029701449 -0.0068972413 -17.819561 0 497400 -17.819561 -17.819561 0.00025232352 -0.0015195185 -0.0020971803 0.0043736694 -17.819561 0 497500 -17.819561 -17.819561 0.00059318436 0.00070399263 0.0005772047 0.00049835574 -17.819561 0 497600 -17.819561 -17.819561 -6.1543178e-07 4.828245e-06 2.0787517e-06 -8.753292e-06 -17.819561 0 497700 -17.819561 -17.819561 -4.6268481e-08 -4.6138119e-08 -5.3189603e-08 -3.9477722e-08 -17.819561 0 497728 -17.819561 -17.819561 1.0896285e-08 3.8580752e-08 -1.2966138e-08 7.0742405e-09 -17.819561 0 Loop time of 2.31746 on 1 procs for 1080 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8185866001 -17.8195609317 -17.8195609317 Force two-norm initial, final = 0.154439 1.76582e-10 Force max component initial, final = 0.151695 1.6406e-10 Final line search alpha, max atom move = 1 1.6406e-10 Iterations, force evaluations = 1080 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.165 | 2.165 | 2.165 | 0.0 | 93.42 Neigh | 0.027132 | 0.027132 | 0.027132 | 0.0 | 1.17 Comm | 0.030656 | 0.030656 | 0.030656 | 0.0 | 1.32 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0014501 | 0.0014501 | 0.0014501 | 0.0 | 0.06 Other | | 0.09301 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 64 Dangerous builds = 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 : 497728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497728 -17.829404 -17.829404 -12.394472 1.0756577 -1.9532637 -36.305811 -17.829404 0 497800 -17.830431 -17.830431 0.89634126 -0.7754748 2.7128366 0.75166195 -17.830431 0 497900 -17.830461 -17.830461 0.011016931 -0.045508202 -0.016767633 0.095326628 -17.830461 0 498000 -17.830461 -17.830461 0.025208737 0.20044339 -0.14815576 0.023338586 -17.830461 0 498100 -17.830461 -17.830461 -0.011663215 -0.013477857 -0.0086033974 -0.01290839 -17.830461 0 498200 -17.830461 -17.830461 -0.0055529108 -0.0029611695 0.0004321144 -0.014129677 -17.830461 0 498300 -17.830461 -17.830461 0.0031496995 0.0036988812 0.004872476 0.00087774129 -17.830461 0 498400 -17.830461 -17.830461 -7.0110296e-05 -0.0001979933 -0.00014927449 0.0001369369 -17.830461 0 498427 -17.830461 -17.830461 0.00094694479 0.0010526104 0.0010664772 0.00072174679 -17.830461 0 Loop time of 1.47204 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8294042739 -17.8304612834 -17.8304612834 Force two-norm initial, final = 0.157228 7.21027e-06 Force max component initial, final = 0.154397 4.53349e-06 Final line search alpha, max atom move = 1 4.53349e-06 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3736 | 1.3736 | 1.3736 | 0.0 | 93.31 Neigh | 0.019796 | 0.019796 | 0.019796 | 0.0 | 1.34 Comm | 0.019547 | 0.019547 | 0.019547 | 0.0 | 1.33 Output | 0.00015736 | 0.00015736 | 0.00015736 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.06 Other | | 0.05804 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498427 -17.840355 -17.840355 -11.154533 2.5719206 -1.7013364 -34.334182 -17.840355 0 498500 -17.841313 -17.841313 -0.012805841 -0.41077082 -0.41077135 0.78312465 -17.841313 0 498600 -17.841351 -17.841351 0.066634651 0.14061395 0.067789575 -0.008499573 -17.841351 0 498700 -17.841351 -17.841351 0.0031004912 -0.006759935 -0.027028456 0.043089865 -17.841351 0 498800 -17.841351 -17.841351 -0.047278774 -0.0068743073 -0.13896177 0.0039997561 -17.841351 0 498856 -17.841351 -17.841351 -0.00027574861 -0.00092309569 0.0001257587 -2.990885e-05 -17.841351 0 Loop time of 0.970177 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 = -17.8403549501 -17.8413511064 -17.8413511064 Force two-norm initial, final = 0.149102 4.60951e-06 Force max component initial, final = 0.145943 3.92149e-06 Final line search alpha, max atom move = 1 3.92149e-06 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89088 | 0.89088 | 0.89088 | 0.0 | 91.83 Neigh | 0.027653 | 0.027653 | 0.027653 | 0.0 | 2.85 Comm | 0.013528 | 0.013528 | 0.013528 | 0.0 | 1.39 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.06 Other | | 0.03748 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 498856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498856 -17.850322 -17.850322 -10.598644 0.48535511 -1.1967536 -31.084532 -17.850322 0 498900 -17.851054 -17.851054 -0.78798376 -0.046730617 -1.669599 -0.64762169 -17.851054 0 499000 -17.851111 -17.851111 -0.055275356 -0.1065325 -0.11294974 0.053656168 -17.851111 0 499100 -17.851112 -17.851112 0.023777238 0.018417008 0.046646903 0.0062678027 -17.851112 0 499200 -17.851112 -17.851112 -0.04315623 -0.031670454 -0.084022486 -0.013775751 -17.851112 0 499300 -17.851112 -17.851112 -0.036664089 -0.040732841 -0.05496502 -0.014294406 -17.851112 0 499400 -17.851112 -17.851112 -0.0028778211 -0.0068289861 -0.0041836333 0.002379156 -17.851112 0 499500 -17.851112 -17.851112 -5.8196907e-06 -2.5243464e-05 -2.795883e-05 3.5743221e-05 -17.851112 0 499523 -17.851112 -17.851112 0.00022034269 0.0001606234 0.00054039246 -3.9987812e-05 -17.851112 0 Loop time of 1.43399 on 1 procs for 667 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8503218108 -17.8511123198 -17.8511123198 Force two-norm initial, final = 0.134464 2.40383e-06 Force max component initial, final = 0.132071 2.2952e-06 Final line search alpha, max atom move = 1 2.2952e-06 Iterations, force evaluations = 667 1333 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.335 | 1.335 | 1.335 | 0.0 | 93.10 Neigh | 0.021882 | 0.021882 | 0.021882 | 0.0 | 1.53 Comm | 0.019131 | 0.019131 | 0.019131 | 0.0 | 1.33 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00091839 | 0.00091839 | 0.00091839 | 0.0 | 0.06 Other | | 0.05692 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 499523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499523 -17.857647 -17.857647 -7.6311806 -0.64911201 -0.20910159 -22.035328 -17.857647 0 499600 -17.858036 -17.858036 -0.43970897 0.27844166 -0.47600306 -1.1215655 -17.858036 0 499700 -17.858038 -17.858038 -0.079026911 -0.069275039 -0.062835436 -0.10497026 -17.858038 0 499800 -17.858038 -17.858038 -0.023792155 -0.081152158 0.00054538701 0.0092303069 -17.858038 0 499900 -17.858038 -17.858038 -0.063925225 0.09239826 -0.13156454 -0.1526094 -17.858038 0 500000 -17.858038 -17.858038 -0.0035661065 0.00092064367 -0.0074468268 -0.0041721364 -17.858038 0 500100 -17.858038 -17.858038 -0.003222948 0.00087998925 -0.0025626918 -0.0079861414 -17.858038 0 500200 -17.858038 -17.858038 -0.0036297117 -0.0080853225 -0.0056749935 0.0028711808 -17.858038 0 500300 -17.858038 -17.858038 0.00072219902 0.0027956407 0.00052466449 -0.0011537081 -17.858038 0 500332 -17.858038 -17.858038 0.00067624369 0.00083258555 0.00014600284 0.0010501427 -17.858038 0 Loop time of 1.70279 on 1 procs for 809 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8576474971 -17.8580377857 -17.8580377857 Force two-norm initial, final = 0.0952844 5.73793e-06 Force max component initial, final = 0.0935863 4.46028e-06 Final line search alpha, max atom move = 1 4.46028e-06 Iterations, force evaluations = 809 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5967 | 1.5967 | 1.5967 | 0.0 | 93.77 Neigh | 0.015865 | 0.015865 | 0.015865 | 0.0 | 0.93 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 1.28 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0011539 | 0.0011539 | 0.0011539 | 0.0 | 0.07 Other | | 0.06705 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 500332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 500332 -17.860616 -17.860616 -2.6251011 -0.92163665 1.3041156 -8.2577823 -17.860616 0 500400 -17.860666 -17.860666 -0.10298444 -0.25267787 -0.039705244 -0.016570212 -17.860666 0 500500 -17.860668 -17.860668 -0.36787595 -0.32214375 -0.28492447 -0.49655963 -17.860668 0 500600 -17.860669 -17.860669 -0.088340162 0.013785835 -0.22798056 -0.05082576 -17.860669 0 500700 -17.860669 -17.860669 -0.0062535801 -0.037323798 -0.018670406 0.037233464 -17.860669 0 500800 -17.860669 -17.860669 -0.0016179948 -0.0088303955 -0.014719202 0.018695614 -17.860669 0 500900 -17.860669 -17.860669 -0.0012739584 -0.0038728433 -0.0067857307 0.0068366988 -17.860669 0 501000 -17.860669 -17.860669 -0.0029657131 -0.0035732226 -0.0080904848 0.0027665681 -17.860669 0 501100 -17.860669 -17.860669 -0.00044875771 -0.0010981632 -7.672314e-05 -0.0001713868 -17.860669 0 501200 -17.860669 -17.860669 -4.0750418e-07 2.9043806e-08 2.048356e-06 -3.2999123e-06 -17.860669 0 501300 -17.860669 -17.860669 4.0576776e-07 4.7308969e-07 3.3271132e-07 4.1150228e-07 -17.860669 0 501400 -17.860669 -17.860669 1.5142866e-09 3.5510138e-10 3.748808e-09 4.389503e-10 -17.860669 0 501413 -17.860669 -17.860669 -5.2034297e-10 -1.8760647e-10 -5.4559879e-10 -8.2782365e-10 -17.860669 0 Loop time of 2.28777 on 1 procs for 1081 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8606164975 -17.8606692138 -17.8606692138 Force two-norm initial, final = 0.0363276 4.50463e-12 Force max component initial, final = 0.0350622 3.51502e-12 Final line search alpha, max atom move = 1 3.51502e-12 Iterations, force evaluations = 1081 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.162 | 2.162 | 2.162 | 0.0 | 94.50 Neigh | 0.0059519 | 0.0059519 | 0.0059519 | 0.0 | 0.26 Comm | 0.028323 | 0.028323 | 0.028323 | 0.0 | 1.24 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0014684 | 0.0014684 | 0.0014684 | 0.0 | 0.06 Other | | 0.08982 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 501413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501413 -17.858554 -17.858554 2.460407 -2.9161797 2.7478621 7.5495387 -17.858554 0 501500 -17.858596 -17.858596 -0.038739518 -0.079534846 -0.055042424 0.018358716 -17.858596 0 501600 -17.858597 -17.858597 -0.02362144 0.038525217 -0.0074653026 -0.10192423 -17.858597 0 501700 -17.858597 -17.858597 0.10016643 0.10242245 0.11053319 0.087543651 -17.858597 0 501800 -17.858598 -17.858598 0.012973252 0.0034262501 0.023622253 0.011871252 -17.858598 0 501887 -17.858598 -17.858598 -8.3955374e-05 -0.00017299197 -0.00033726361 0.00025838946 -17.858598 0 Loop time of 1.02115 on 1 procs for 474 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8585543772 -17.8585979502 -17.8585979502 Force two-norm initial, final = 0.0368059 2.38321e-06 Force max component initial, final = 0.0320522 1.4319e-06 Final line search alpha, max atom move = 1 1.4319e-06 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9648 | 0.9648 | 0.9648 | 0.0 | 94.48 Neigh | 0.0029283 | 0.0029283 | 0.0029283 | 0.0 | 0.29 Comm | 0.012366 | 0.012366 | 0.012366 | 0.0 | 1.21 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.06 Other | | 0.04035 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 501887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501887 -17.852222 -17.852222 7.3952241 -3.7282383 4.0295934 21.884317 -17.852222 0 501900 -17.852495 -17.852495 1.1303143 -0.29953713 2.3898887 1.3005913 -17.852495 0 502000 -17.852558 -17.852558 0.25108052 0.20064172 0.57033035 -0.017730516 -17.852558 0 502100 -17.852559 -17.852559 0.051362323 0.050760864 0.0051785684 0.098147535 -17.852559 0 502200 -17.85256 -17.85256 0.058539548 0.090610244 0.11915509 -0.034146693 -17.85256 0 502300 -17.852562 -17.852562 -0.15993995 0.097720672 -0.22909869 -0.34844183 -17.852562 0 502400 -17.852562 -17.852562 -0.0041419707 -0.060117315 0.038844877 0.0088465258 -17.852562 0 502500 -17.852562 -17.852562 -0.025150844 -0.044929289 -0.016609429 -0.013913814 -17.852562 0 502600 -17.852562 -17.852562 0.0044377605 0.00097515242 0.019498056 -0.0071599273 -17.852562 0 502700 -17.852562 -17.852562 -0.0014378837 -0.00063041347 -0.0024208221 -0.0012624155 -17.852562 0 502800 -17.852562 -17.852562 -3.7542835e-05 0.0001540563 -0.00016930987 -9.7374933e-05 -17.852562 0 502892 -17.852562 -17.852562 -8.1103724e-07 1.1913818e-07 -9.5731943e-07 -1.5949305e-06 -17.852562 0 Loop time of 2.14347 on 1 procs for 1005 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8522221556 -17.8525619221 -17.8525619221 Force two-norm initial, final = 0.0974295 9.33747e-09 Force max component initial, final = 0.092919 6.77153e-09 Final line search alpha, max atom move = 1 6.77153e-09 Iterations, force evaluations = 1005 2009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0159 | 2.0159 | 2.0159 | 0.0 | 94.05 Neigh | 0.014288 | 0.014288 | 0.014288 | 0.0 | 0.67 Comm | 0.026968 | 0.026968 | 0.026968 | 0.0 | 1.26 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.06 Other | | 0.08484 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 502892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502892 -17.84341 -17.84341 10.672188 -4.2246873 4.724448 31.516803 -17.84341 0 502900 -17.843875 -17.843875 -1.3370127 -1.4719947 -1.1063756 -1.4326679 -17.843875 0 503000 -17.844082 -17.844082 -0.02144413 -0.051756187 -0.024592091 0.012015889 -17.844082 0 503100 -17.844083 -17.844083 -0.017123812 -0.0053855285 -0.034728143 -0.011257765 -17.844083 0 503200 -17.844083 -17.844083 0.0064391046 -0.010986735 0.0038492707 0.026454778 -17.844083 0 503300 -17.844083 -17.844083 0.021923936 0.024745983 0.019948515 0.021077311 -17.844083 0 503400 -17.844083 -17.844083 -0.0074079211 -0.0089077411 -0.0062787053 -0.0070373168 -17.844083 0 503476 -17.844083 -17.844083 -0.00043383092 4.0675144e-06 -0.00031409894 -0.00099146135 -17.844083 0 Loop time of 1.23349 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 = -17.8434104664 -17.8440827056 -17.8440827056 Force two-norm initial, final = 0.138866 5.23759e-06 Force max component initial, final = 0.133848 4.21033e-06 Final line search alpha, max atom move = 1 4.21033e-06 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1501 | 1.1501 | 1.1501 | 0.0 | 93.24 Neigh | 0.016264 | 0.016264 | 0.016264 | 0.0 | 1.32 Comm | 0.016618 | 0.016618 | 0.016618 | 0.0 | 1.35 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.07 Other | | 0.04961 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 38 Dangerous builds = 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 : 503476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503476 -17.833858 -17.833858 12.425338 -3.4546698 4.833592 35.897093 -17.833858 0 503500 -17.834589 -17.834589 0.75886061 1.0276245 0.59596704 0.65299033 -17.834589 0 503600 -17.834702 -17.834702 0.12091708 -0.13997783 0.4156417 0.087087374 -17.834702 0 503700 -17.834703 -17.834703 -0.0074778359 -0.071073907 -0.020581233 0.069221633 -17.834703 0 503800 -17.834703 -17.834703 0.028837516 0.035278138 0.0052251668 0.046009244 -17.834703 0 503836 -17.834703 -17.834703 0.00097053708 0.0014907426 0.0015581356 -0.00013726696 -17.834703 0 Loop time of 0.766786 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 = -17.8338575701 -17.8347026113 -17.8347026113 Force two-norm initial, final = 0.1572 1.13109e-05 Force max component initial, final = 0.152501 6.62149e-06 Final line search alpha, max atom move = 1 6.62149e-06 Iterations, force evaluations = 360 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70462 | 0.70462 | 0.70462 | 0.0 | 91.89 Neigh | 0.019494 | 0.019494 | 0.019494 | 0.0 | 2.54 Comm | 0.011396 | 0.011396 | 0.011396 | 0.0 | 1.49 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.07 Other | | 0.03062 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 503836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503836 -17.824677 -17.824677 11.94596 -4.3297509 4.5045644 35.663068 -17.824677 0 503900 -17.82547 -17.82547 -0.59432599 -0.38518704 -0.24431319 -1.1534777 -17.82547 0 504000 -17.825497 -17.825497 0.018347527 -0.011826732 0.03140049 0.035468824 -17.825497 0 504100 -17.825497 -17.825497 -0.10374298 -0.15781581 -0.053083306 -0.10032983 -17.825497 0 504200 -17.825497 -17.825497 0.00024901254 -0.00028196925 0.00092703616 0.00010197069 -17.825497 0 504300 -17.825497 -17.825497 1.6687747e-05 1.6702773e-05 6.7901333e-05 -3.4540865e-05 -17.825497 0 504400 -17.825497 -17.825497 1.7317802e-05 -7.2535199e-06 8.9001438e-06 5.0306783e-05 -17.825497 0 504500 -17.825497 -17.825497 5.2450491e-07 2.4048514e-07 1.0004232e-06 3.326064e-07 -17.825497 0 504571 -17.825497 -17.825497 -1.2642641e-10 5.1878921e-09 -5.9490997e-09 3.819283e-10 -17.825497 0 Loop time of 1.60461 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8246769998 -17.8254971161 -17.8254971161 Force two-norm initial, final = 0.156419 4.11995e-11 Force max component initial, final = 0.151566 2.52914e-11 Final line search alpha, max atom move = 0.5 1.26457e-11 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5031 | 1.5031 | 1.5031 | 0.0 | 93.67 Neigh | 0.017224 | 0.017224 | 0.017224 | 0.0 | 1.07 Comm | 0.020372 | 0.020372 | 0.020372 | 0.0 | 1.27 Output | 0.00014162 | 0.00014162 | 0.00014162 | 0.0 | 0.01 Modify | 0.00097132 | 0.00097132 | 0.00097132 | 0.0 | 0.06 Other | | 0.06278 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 504571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504571 -17.816419 -17.816419 10.916071 -3.9677659 3.9526873 32.763291 -17.816419 0 504600 -17.817041 -17.817041 -0.11850098 -0.85273211 0.53848996 -0.041260777 -17.817041 0 504700 -17.817107 -17.817107 0.11452093 0.10495804 0.091596879 0.14700788 -17.817107 0 504800 -17.817109 -17.817109 0.044051115 0.030044724 0.12297756 -0.020868945 -17.817109 0 504900 -17.81711 -17.81711 0.092814046 0.26953805 0.0668886 -0.057984512 -17.81711 0 505000 -17.817112 -17.817112 0.01170745 0.018539816 0.0071942817 0.0093882517 -17.817112 0 505100 -17.817112 -17.817112 0.0065003592 0.0059292726 0.0099546556 0.0036171494 -17.817112 0 505200 -17.817112 -17.817112 0.0032770744 0.00060921889 0.0042788049 0.0049431994 -17.817112 0 505300 -17.817112 -17.817112 0.00028958602 -8.3581718e-05 0.00034194403 0.00061039574 -17.817112 0 505400 -17.817112 -17.817112 -1.9680104e-05 -2.1380492e-05 -1.8597468e-05 -1.9062354e-05 -17.817112 0 505491 -17.817112 -17.817112 -3.2257567e-07 1.219216e-07 -4.2921168e-07 -6.6043692e-07 -17.817112 0 Loop time of 1.9868 on 1 procs for 920 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.816419419 -17.8171115571 -17.8171115571 Force two-norm initial, final = 0.143604 4.95848e-09 Force max component initial, final = 0.139296 2.80784e-09 Final line search alpha, max atom move = 1 2.80784e-09 Iterations, force evaluations = 920 1839 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8684 | 1.8684 | 1.8684 | 0.0 | 94.04 Neigh | 0.013572 | 0.013572 | 0.013572 | 0.0 | 0.68 Comm | 0.024972 | 0.024972 | 0.024972 | 0.0 | 1.26 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0012088 | 0.0012088 | 0.0012088 | 0.0 | 0.06 Other | | 0.07843 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 505491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505491 -17.809478 -17.809478 9.3191451 -3.7029366 3.4615838 28.198788 -17.809478 0 505500 -17.80983 -17.80983 0.60051061 1.8802826 1.6354843 -1.7142351 -17.80983 0 505600 -17.809987 -17.809987 -0.011397632 0.25011662 0.048829903 -0.33313942 -17.809987 0 505700 -17.809988 -17.809988 0.033930438 -0.012117562 -0.038552742 0.15246162 -17.809988 0 505800 -17.809988 -17.809988 0.0028014824 0.083783204 0.0012301898 -0.076608947 -17.809988 0 505900 -17.809989 -17.809989 -0.0041508353 -0.010526009 -0.0034908754 0.0015643786 -17.809989 0 506000 -17.809989 -17.809989 -0.003461523 0.00092217286 -0.0094487747 -0.0018579672 -17.809989 0 506100 -17.809989 -17.809989 0.0025314474 0.0057780199 0.003158143 -0.0013418206 -17.809989 0 506200 -17.809989 -17.809989 -9.7918571e-05 0.00081238791 -0.0011318952 2.57516e-05 -17.809989 0 506300 -17.809989 -17.809989 2.9597701e-05 8.1911686e-05 9.4606347e-05 -8.7724931e-05 -17.809989 0 506400 -17.809989 -17.809989 2.2483791e-06 3.1397746e-06 2.7727712e-06 8.3259144e-07 -17.809989 0 506500 -17.809989 -17.809989 4.558301e-06 7.4311361e-06 1.2081547e-05 -5.8377798e-06 -17.809989 0 506521 -17.809989 -17.809989 -8.7877597e-07 2.8453945e-06 -3.9359592e-06 -1.5457632e-06 -17.809989 0 Loop time of 2.13226 on 1 procs for 1030 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8094783331 -17.8099890236 -17.8099890236 Force two-norm initial, final = 0.123783 2.18466e-08 Force max component initial, final = 0.119934 1.6745e-08 Final line search alpha, max atom move = 1 1.6745e-08 Iterations, force evaluations = 1030 2059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0029 | 2.0029 | 2.0029 | 0.0 | 93.93 Neigh | 0.016206 | 0.016206 | 0.016206 | 0.0 | 0.76 Comm | 0.027256 | 0.027256 | 0.027256 | 0.0 | 1.28 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.01 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.06 Other | | 0.08431 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 506521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506521 -17.803911 -17.803911 8.2559365 -2.2186332 3.0660588 23.920384 -17.803911 0 506600 -17.804256 -17.804256 -0.20125441 -0.34113943 -0.20257894 -0.060044848 -17.804256 0 506700 -17.804266 -17.804266 -0.00094798549 0.0033698472 0.00078182981 -0.0069956335 -17.804266 0 506800 -17.804266 -17.804266 -0.0058290923 -0.028115873 0.00069222417 0.0099363718 -17.804266 0 506900 -17.804266 -17.804266 0.0010235575 0.0038525619 0.0017304986 -0.0025123879 -17.804266 0 507000 -17.804266 -17.804266 -0.00026726491 -0.00017777659 -0.00038769761 -0.00023632054 -17.804266 0 507100 -17.804266 -17.804266 0.00027801675 0.00011081412 -0.00052174248 0.0012449786 -17.804266 0 507189 -17.804266 -17.804266 5.446321e-05 8.8618891e-05 3.5636547e-05 3.9134191e-05 -17.804266 0 Loop time of 1.47658 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8039114066 -17.8042662234 -17.8042662234 Force two-norm initial, final = 0.104543 4.5182e-07 Force max component initial, final = 0.10177 3.77154e-07 Final line search alpha, max atom move = 1 3.77154e-07 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3825 | 1.3825 | 1.3825 | 0.0 | 93.63 Neigh | 0.015472 | 0.015472 | 0.015472 | 0.0 | 1.05 Comm | 0.019248 | 0.019248 | 0.019248 | 0.0 | 1.30 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.06 Other | | 0.05835 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 507189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 507189 -17.799802 -17.799802 6.3341679 -2.0597193 2.9073827 18.15484 -17.799802 0 507200 -17.799951 -17.799951 -5.8146652 -10.590924 -9.8842198 3.0311482 -17.799951 0 507300 -17.800005 -17.800005 -0.28657953 -0.47231628 -0.22156 -0.16586233 -17.800005 0 507400 -17.800005 -17.800005 -0.087515011 -0.080703537 -0.16404781 -0.017793687 -17.800005 0 507500 -17.800006 -17.800006 -0.12432372 0.0047035583 -0.14782495 -0.22984976 -17.800006 0 507600 -17.800006 -17.800006 0.012913464 0.016451034 0.022316357 -2.699861e-05 -17.800006 0 507700 -17.800006 -17.800006 0.041984528 0.068375489 0.025949249 0.031628845 -17.800006 0 507800 -17.800006 -17.800006 0.0019956158 0.0040673417 0.0034239348 -0.0015044291 -17.800006 0 507900 -17.800006 -17.800006 -0.00076743288 -0.0028000069 -0.0023579555 0.0028556637 -17.800006 0 508000 -17.800006 -17.800006 0.00024118567 0.0012291198 0.00080996197 -0.0013155248 -17.800006 0 508003 -17.800006 -17.800006 0.00067382587 0.002052052 0.00060113483 -0.00063170925 -17.800006 0 Loop time of 1.70257 on 1 procs for 814 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7998015592 -17.8000062595 -17.8000062595 Force two-norm initial, final = 0.0798346 9.69115e-06 Force max component initial, final = 0.0772627 8.7353e-06 Final line search alpha, max atom move = 1 8.7353e-06 Iterations, force evaluations = 814 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5982 | 1.5982 | 1.5982 | 0.0 | 93.87 Neigh | 0.013739 | 0.013739 | 0.013739 | 0.0 | 0.81 Comm | 0.021914 | 0.021914 | 0.021914 | 0.0 | 1.29 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0010748 | 0.0010748 | 0.0010748 | 0.0 | 0.06 Other | | 0.06744 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508003 -17.797096 -17.797096 2.9269965 -1.9535257 0.57101303 10.163502 -17.797096 0 508100 -17.797172 -17.797172 0.0078254264 0.042758579 0.035637355 -0.054919655 -17.797172 0 508200 -17.797172 -17.797172 0.009761786 0.015483481 0.016479095 -0.0026772187 -17.797172 0 508300 -17.797172 -17.797172 0.0082635994 0.009335694 0.008852837 0.0066022671 -17.797172 0 508400 -17.797172 -17.797172 -0.0017533137 -0.0050021921 -0.0045558907 0.0042981416 -17.797172 0 508500 -17.797172 -17.797172 -0.0002687622 -0.0011077521 -0.0010808059 0.0013822714 -17.797172 0 508600 -17.797172 -17.797172 0.00019334541 8.2050407e-05 7.9343542e-05 0.00041864227 -17.797172 0 508629 -17.797172 -17.797172 3.9656094e-05 5.2862011e-05 5.6844934e-05 9.261337e-06 -17.797172 0 Loop time of 1.24044 on 1 procs for 626 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.797096064 -17.7971722009 -17.7971722009 Force two-norm initial, final = 0.0448977 3.3419e-07 Force max component initial, final = 0.0432633 2.42e-07 Final line search alpha, max atom move = 1 2.42e-07 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1688 | 1.1688 | 1.1688 | 0.0 | 94.22 Neigh | 0.0063601 | 0.0063601 | 0.0063601 | 0.0 | 0.51 Comm | 0.015627 | 0.015627 | 0.015627 | 0.0 | 1.26 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.06 Other | | 0.04883 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 508629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508629 -17.795755 -17.795755 1.8140125 -0.68690088 0.55948656 5.5694519 -17.795755 0 508700 -17.795776 -17.795776 -0.19549831 -0.27229469 -0.094139173 -0.22006108 -17.795776 0 508800 -17.795776 -17.795776 -0.00090839592 -0.0012157645 -0.0028364874 0.0013270642 -17.795776 0 508900 -17.795776 -17.795776 -0.000199601 1.4701927e-05 0.00063351557 -0.0012470205 -17.795776 0 509000 -17.795776 -17.795776 0.0001119193 -0.00011683002 -0.00013676408 0.00058935202 -17.795776 0 509050 -17.795776 -17.795776 9.6601195e-05 0.00049659496 -0.00082748143 0.00062069005 -17.795776 0 Loop time of 0.877648 on 1 procs for 421 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 = -17.7957554359 -17.7957764939 -17.7957764939 Force two-norm initial, final = 0.0243757 5.03006e-06 Force max component initial, final = 0.0237104 3.52299e-06 Final line search alpha, max atom move = 1 3.52299e-06 Iterations, force evaluations = 421 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82678 | 0.82678 | 0.82678 | 0.0 | 94.20 Neigh | 0.0029712 | 0.0029712 | 0.0029712 | 0.0 | 0.34 Comm | 0.011428 | 0.011428 | 0.011428 | 0.0 | 1.30 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.07 Other | | 0.03576 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 509050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509050 -17.795772 -17.795772 0.004268206 0.030676126 -0.016612174 -0.0012593336 -17.795772 0 509100 -17.795772 -17.795772 -0.0013108945 -0.00068929423 -0.00099234353 -0.0022510458 -17.795772 0 509200 -17.795772 -17.795772 -2.7916823e-06 -6.1054003e-07 -2.8254649e-06 -4.9390419e-06 -17.795772 0 509262 -17.795772 -17.795772 1.7143358e-06 6.0133736e-07 -1.5560191e-06 6.0976891e-06 -17.795772 0 Loop time of 0.462699 on 1 procs for 212 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 = -17.795771805 -17.7957718051 -17.7957718051 Force two-norm initial, final = 0.00014868 2.87941e-08 Force max component initial, final = 0.000130604 2.5961e-08 Final line search alpha, max atom move = 1 2.5961e-08 Iterations, force evaluations = 212 423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43741 | 0.43741 | 0.43741 | 0.0 | 94.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0059023 | 0.0059023 | 0.0059023 | 0.0 | 1.28 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.07 Other | | 0.01902 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509262 -17.797137 -17.797137 -1.7585413 0.72394845 -0.57332434 -5.426248 -17.797137 0 509300 -17.797157 -17.797157 0.58910077 0.66427263 0.83826696 0.26476271 -17.797157 0 509400 -17.797158 -17.797158 -0.026456755 -0.012928896 -0.11755848 0.051117113 -17.797158 0 509500 -17.797158 -17.797158 0.028681235 0.014902747 0.057378156 0.013762802 -17.797158 0 509600 -17.797158 -17.797158 -0.056022331 -0.067229322 -0.02615371 -0.07468396 -17.797158 0 509700 -17.797158 -17.797158 -0.0012432712 0.0010315241 -0.0020199149 -0.002741423 -17.797158 0 509800 -17.797158 -17.797158 -3.7816683e-06 -7.7266263e-05 1.6322805e-05 4.9598453e-05 -17.797158 0 509900 -17.797158 -17.797158 5.2612384e-08 8.8939924e-08 5.1315399e-08 1.7581827e-08 -17.797158 0 509954 -17.797158 -17.797158 -5.5968093e-08 -1.1559873e-07 3.2958364e-07 -3.8188918e-07 -17.797158 0 Loop time of 1.38307 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 = -17.7971372219 -17.7971578646 -17.7971578646 Force two-norm initial, final = 0.0237888 2.20539e-09 Force max component initial, final = 0.0231023 1.6259e-09 Final line search alpha, max atom move = 1 1.6259e-09 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.308 | 1.308 | 1.308 | 0.0 | 94.57 Neigh | 0.001472 | 0.001472 | 0.001472 | 0.0 | 0.11 Comm | 0.017914 | 0.017914 | 0.017914 | 0.0 | 1.30 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00086927 | 0.00086927 | 0.00086927 | 0.0 | 0.06 Other | | 0.05462 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509954 -17.799859 -17.799859 -3.4705807 1.3833759 -1.1195876 -10.67553 -17.799859 0 510000 -17.799936 -17.799936 0.043811511 0.8385767 0.37176531 -1.0789075 -17.799936 0 510100 -17.79994 -17.79994 0.0041717195 0.0056202437 0.0026411313 0.0042537836 -17.79994 0 510200 -17.79994 -17.79994 0.0095874372 0.02330717 0.0045945647 0.00086057704 -17.79994 0 510300 -17.79994 -17.79994 0.00035302412 1.5663782e-05 0.00033949777 0.0007039108 -17.79994 0 510386 -17.79994 -17.79994 -0.0003851167 -0.00029466006 -0.00063132575 -0.00022936431 -17.79994 0 Loop time of 0.96572 on 1 procs for 432 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7998585694 -17.7999400942 -17.7999400942 Force two-norm initial, final = 0.0467761 3.12779e-06 Force max component initial, final = 0.0454481 2.68736e-06 Final line search alpha, max atom move = 1 2.68736e-06 Iterations, force evaluations = 432 863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90811 | 0.90811 | 0.90811 | 0.0 | 94.03 Neigh | 0.0050347 | 0.0050347 | 0.0050347 | 0.0 | 0.52 Comm | 0.012874 | 0.012874 | 0.012874 | 0.0 | 1.33 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.07 Other | | 0.03894 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 510386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510386 -17.803942 -17.803942 -5.122085 1.9974106 -1.6598677 -15.703798 -17.803942 0 510400 -17.804092 -17.804092 2.4010696 6.1131246 3.5797634 -2.4896793 -17.804092 0 510500 -17.804122 -17.804122 -0.24623439 -0.47871763 -0.19218861 -0.067796927 -17.804122 0 510600 -17.804122 -17.804122 0.088077063 0.1203582 -0.028182117 0.17205511 -17.804122 0 510700 -17.804123 -17.804123 0.041945528 0.06875241 0.03484422 0.022239955 -17.804123 0 510800 -17.804123 -17.804123 0.0023079981 0.0064444588 0.00094404162 -0.00046450624 -17.804123 0 510900 -17.804123 -17.804123 -0.0011669159 -0.0026293312 3.2597521e-05 -0.00090401387 -17.804123 0 510929 -17.804123 -17.804123 3.6018096e-05 -4.8737716e-05 0.00027783436 -0.00012104235 -17.804123 0 Loop time of 1.10376 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 = -17.8039424753 -17.804122559 -17.804122559 Force two-norm initial, final = 0.0687923 1.45952e-06 Force max component initial, final = 0.0668454 1.18242e-06 Final line search alpha, max atom move = 1 1.18242e-06 Iterations, force evaluations = 543 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0341 | 1.0341 | 1.0341 | 0.0 | 93.69 Neigh | 0.011468 | 0.011468 | 0.011468 | 0.0 | 1.04 Comm | 0.014728 | 0.014728 | 0.014728 | 0.0 | 1.33 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.06 Other | | 0.04276 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 510929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510929 -17.809398 -17.809398 -5.944544 3.4809418 -1.9698183 -19.344756 -17.809398 0 511000 -17.809687 -17.809687 -0.04029513 0.55991744 -0.15171265 -0.52909017 -17.809687 0 511100 -17.80969 -17.80969 -0.017516948 -0.036963912 -0.056504446 0.040917515 -17.80969 0 511200 -17.809691 -17.809691 0.084168502 -0.03392935 0.15425589 0.13217897 -17.809691 0 511300 -17.809691 -17.809691 0.028064381 -0.10246228 -0.014877566 0.20153299 -17.809691 0 511400 -17.809692 -17.809692 0.033302339 -0.06120106 -0.061728756 0.22283683 -17.809692 0 511500 -17.809692 -17.809692 0.013425316 0.016016523 0.023317927 0.00094149823 -17.809692 0 511600 -17.809692 -17.809692 0.0023127338 0.0030336506 0.0029110043 0.00099354652 -17.809692 0 511700 -17.809692 -17.809692 0.0035474218 0.001597942 0.0029548325 0.0060894908 -17.809692 0 511774 -17.809692 -17.809692 1.9495556e-05 -4.1951427e-05 -2.5203643e-05 0.00012564174 -17.809692 0 Loop time of 1.83759 on 1 procs for 845 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8093978353 -17.8096922351 -17.8096922351 Force two-norm initial, final = 0.0854596 6.41475e-07 Force max component initial, final = 0.0823269 5.34716e-07 Final line search alpha, max atom move = 1 5.34716e-07 Iterations, force evaluations = 845 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7221 | 1.7221 | 1.7221 | 0.0 | 93.72 Neigh | 0.016797 | 0.016797 | 0.016797 | 0.0 | 0.91 Comm | 0.024873 | 0.024873 | 0.024873 | 0.0 | 1.35 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.06 Other | | 0.07248 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 38 Dangerous builds = 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 : 511774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511774 -17.816211 -17.816211 -8.138202 3.226138 -2.9728595 -24.667884 -17.816211 0 511800 -17.816635 -17.816635 -0.38141298 4.1394586 -2.713168 -2.5705295 -17.816635 0 511900 -17.816684 -17.816684 -0.078698598 -0.062991304 -0.096787023 -0.076317467 -17.816684 0 512000 -17.816685 -17.816685 -0.017257379 0.0064056191 -0.052810328 -0.0053674277 -17.816685 0 512100 -17.816685 -17.816685 0.0010428035 0.048546245 0.010434342 -0.055852177 -17.816685 0 512200 -17.816685 -17.816685 -0.0046594069 -0.023628202 0.013109883 -0.0034599022 -17.816685 0 512300 -17.816685 -17.816685 0.00068363679 0.0044221505 -0.0038225316 0.0014512914 -17.816685 0 512400 -17.816685 -17.816685 0.0021169262 0.00025769586 0.0050673935 0.0010256892 -17.816685 0 512500 -17.816685 -17.816685 0.0012569284 0.0031724095 -0.00018175983 0.00078013541 -17.816685 0 512600 -17.816685 -17.816685 9.7214112e-07 2.9619249e-05 -2.1443457e-05 -5.2593684e-06 -17.816685 0 512641 -17.816685 -17.816685 2.4597659e-05 1.3360268e-05 3.9784515e-05 2.0648194e-05 -17.816685 0 Loop time of 1.87078 on 1 procs for 867 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.816211269 -17.8166846618 -17.8166846618 Force two-norm initial, final = 0.108265 1.99171e-07 Force max component initial, final = 0.104956 1.69225e-07 Final line search alpha, max atom move = 1 1.69225e-07 Iterations, force evaluations = 867 1731 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7483 | 1.7483 | 1.7483 | 0.0 | 93.45 Neigh | 0.020445 | 0.020445 | 0.020445 | 0.0 | 1.09 Comm | 0.026143 | 0.026143 | 0.026143 | 0.0 | 1.40 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.07 Other | | 0.07436 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 512641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512641 -17.824318 -17.824318 -9.7577517 3.2863855 -4.2072952 -28.352345 -17.824318 0 512700 -17.824917 -17.824917 -0.39480821 -0.16236929 -0.57572396 -0.44633137 -17.824917 0 512800 -17.824938 -17.824938 0.11529305 -0.085344309 0.032224829 0.39899863 -17.824938 0 512900 -17.82494 -17.82494 0.07299401 -0.05296939 0.10584599 0.16610544 -17.82494 0 513000 -17.824942 -17.824942 -0.058014248 0.015260528 -0.13425955 -0.055043726 -17.824942 0 513100 -17.824943 -17.824943 -0.0040089436 -0.011245853 -0.0084094782 0.0076285001 -17.824943 0 513200 -17.824943 -17.824943 0.0021546074 0.0081589099 -0.0059511862 0.0042560984 -17.824943 0 513300 -17.824943 -17.824943 0.0046574288 0.0051067572 0.00741085 0.0014546791 -17.824943 0 513400 -17.824943 -17.824943 3.3705463e-06 4.0603026e-05 -0.00012073423 9.0242845e-05 -17.824943 0 513500 -17.824943 -17.824943 1.7891339e-05 4.3106342e-05 -3.777423e-06 1.4345097e-05 -17.824943 0 513600 -17.824943 -17.824943 -3.6179356e-05 -3.1407436e-05 -2.6076467e-05 -5.1054166e-05 -17.824943 0 513700 -17.824943 -17.824943 -1.9198609e-05 1.4477427e-05 -3.6716595e-05 -3.535666e-05 -17.824943 0 513800 -17.824943 -17.824943 1.9797427e-06 -7.0056633e-07 2.8702317e-06 3.7695628e-06 -17.824943 0 513865 -17.824943 -17.824943 -5.9886593e-09 -6.5680401e-09 2.3989891e-08 -3.5387829e-08 -17.824943 0 Loop time of 2.54841 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 = -17.8243177716 -17.8249426086 -17.8249426086 Force two-norm initial, final = 0.124652 1.99766e-10 Force max component initial, final = 0.120591 1.50518e-10 Final line search alpha, max atom move = 1 1.50518e-10 Iterations, force evaluations = 1224 2442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3917 | 2.3917 | 2.3917 | 0.0 | 93.85 Neigh | 0.020457 | 0.020457 | 0.020457 | 0.0 | 0.80 Comm | 0.032985 | 0.032985 | 0.032985 | 0.0 | 1.29 Output | 0.00027227 | 0.00027227 | 0.00027227 | 0.0 | 0.01 Modify | 0.0015078 | 0.0015078 | 0.0015078 | 0.0 | 0.06 Other | | 0.1015 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 513865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513865 -17.833367 -17.833367 -10.945179 2.4312914 -3.7502083 -31.516619 -17.833367 0 513900 -17.834075 -17.834075 -1.6948776 -2.0728273 -0.49902523 -2.5127801 -17.834075 0 514000 -17.834121 -17.834121 1.0126602 0.5568477 0.72286194 1.758271 -17.834121 0 514100 -17.834124 -17.834124 -0.13410502 0.45506799 -0.62170866 -0.23567439 -17.834124 0 514200 -17.834126 -17.834126 -0.073231016 -0.14656452 -0.029338212 -0.043790314 -17.834126 0 514300 -17.834127 -17.834127 -0.029927966 -0.02781902 -0.026134048 -0.03583083 -17.834127 0 514400 -17.834127 -17.834127 -0.001866856 0.0069784215 0.0019084246 -0.014487414 -17.834127 0 514500 -17.834127 -17.834127 0.0016171973 0.0023685802 0.0015323253 0.00095068629 -17.834127 0 514600 -17.834127 -17.834127 -2.14038e-05 -4.210681e-05 -1.2451528e-05 -9.6530601e-06 -17.834127 0 514636 -17.834127 -17.834127 -4.6937889e-06 -8.3941273e-05 0.0001370839 -6.7223995e-05 -17.834127 0 Loop time of 1.57198 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 = -17.8333665732 -17.8341265154 -17.8341265154 Force two-norm initial, final = 0.137444 7.41903e-07 Force max component initial, final = 0.133999 5.82634e-07 Final line search alpha, max atom move = 1 5.82634e-07 Iterations, force evaluations = 771 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4694 | 1.4694 | 1.4694 | 0.0 | 93.47 Neigh | 0.01746 | 0.01746 | 0.01746 | 0.0 | 1.11 Comm | 0.020858 | 0.020858 | 0.020858 | 0.0 | 1.33 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.06 Other | | 0.06313 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 514636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514636 -17.842734 -17.842734 -10.67087 2.7363321 -4.0170955 -30.731846 -17.842734 0 514700 -17.843455 -17.843455 0.60979777 -1.9064997 1.6033718 2.1325213 -17.843455 0 514800 -17.84349 -17.84349 -0.090712164 -0.015769276 -0.081237538 -0.17512968 -17.84349 0 514900 -17.843491 -17.843491 0.068423928 0.091985485 0.14235178 -0.029065482 -17.843491 0 515000 -17.843491 -17.843491 7.3319972e-05 0.0027746577 0.00032321393 -0.0028779117 -17.843491 0 515100 -17.843491 -17.843491 -0.0071152575 0.0068052146 -0.020194305 -0.007956682 -17.843491 0 515200 -17.843491 -17.843491 -0.0056628618 -0.0012996205 -0.0095951618 -0.0060938032 -17.843491 0 515300 -17.843491 -17.843491 -0.0089345471 -0.011471613 -0.008805981 -0.0065260473 -17.843491 0 515400 -17.843491 -17.843491 0.0032997636 0.007727202 -0.0012864435 0.0034585321 -17.843491 0 515500 -17.843491 -17.843491 1.1913082e-05 -0.0001436325 9.3691191e-05 8.5680552e-05 -17.843491 0 515600 -17.843491 -17.843491 1.1576133e-06 5.0698274e-06 1.7170618e-06 -3.3140494e-06 -17.843491 0 515692 -17.843491 -17.843491 -6.6465947e-09 -5.7930004e-09 -4.06615e-08 2.6514717e-08 -17.843491 0 Loop time of 2.27773 on 1 procs for 1056 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8427339778 -17.843491142 -17.843491142 Force two-norm initial, final = 0.134435 2.88649e-10 Force max component initial, final = 0.130609 1.72755e-10 Final line search alpha, max atom move = 0.5 8.63775e-11 Iterations, force evaluations = 1056 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1237 | 2.1237 | 2.1237 | 0.0 | 93.24 Neigh | 0.030791 | 0.030791 | 0.030791 | 0.0 | 1.35 Comm | 0.030695 | 0.030695 | 0.030695 | 0.0 | 1.35 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.01 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.07 Other | | 0.09078 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 515692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515692 -17.851346 -17.851346 -9.2753885 3.602659 -4.0019149 -27.42691 -17.851346 0 515700 -17.85175 -17.85175 0.61723844 0.29556637 0.044683197 1.5114658 -17.85175 0 515800 -17.851934 -17.851934 -0.61471907 -0.021605448 -1.2810037 -0.54154803 -17.851934 0 515900 -17.851946 -17.851946 0.16476873 -0.13407076 0.54584593 0.082531032 -17.851946 0 516000 -17.85195 -17.85195 -0.019612605 0.074857625 -0.50934444 0.375649 -17.85195 0 516100 -17.851955 -17.851955 -0.0018324194 0.017428181 0.055568176 -0.078493615 -17.851955 0 516200 -17.851955 -17.851955 -0.0098162213 -0.013915602 -0.0093332493 -0.0061998125 -17.851955 0 516300 -17.851955 -17.851955 0.005303274 -0.0058580512 0.0062789643 0.015488909 -17.851955 0 516400 -17.851955 -17.851955 -0.0073325985 -0.0071213374 -0.0065228316 -0.0083536266 -17.851955 0 516480 -17.851955 -17.851955 8.393722e-05 0.00012144104 8.9224806e-05 4.1145809e-05 -17.851955 0 Loop time of 1.65505 on 1 procs for 788 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8513461916 -17.8519549748 -17.8519549748 Force two-norm initial, final = 0.120741 1.02905e-06 Force max component initial, final = 0.116518 5.15671e-07 Final line search alpha, max atom move = 1 5.15671e-07 Iterations, force evaluations = 788 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5459 | 1.5459 | 1.5459 | 0.0 | 93.40 Neigh | 0.021448 | 0.021448 | 0.021448 | 0.0 | 1.30 Comm | 0.021929 | 0.021929 | 0.021929 | 0.0 | 1.32 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.0010364 | 0.0010364 | 0.0010364 | 0.0 | 0.06 Other | | 0.06462 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516480 -17.857662 -17.857662 -6.6843142 3.5195098 -3.7741858 -19.798267 -17.857662 0 516500 -17.857948 -17.857948 0.39964852 1.3897555 0.15158054 -0.34239042 -17.857948 0 516600 -17.857993 -17.857993 -0.1643128 -0.27098804 -0.05228199 -0.16966837 -17.857993 0 516700 -17.857993 -17.857993 -0.042844877 -0.044792154 -0.033596846 -0.05014563 -17.857993 0 516800 -17.857994 -17.857994 -0.12453629 0.0099301636 -0.29819921 -0.085339823 -17.857994 0 516900 -17.857994 -17.857994 0.00082147461 0.0031192759 0.00021225043 -0.00086710255 -17.857994 0 517000 -17.857994 -17.857994 0.0033855033 0.0035407857 0.0032916772 0.0033240468 -17.857994 0 517100 -17.857994 -17.857994 -0.0064812235 -0.015353269 -0.0029181207 -0.0011722814 -17.857994 0 517200 -17.857994 -17.857994 7.124578e-05 -7.0035986e-06 -2.1720051e-05 0.00024246099 -17.857994 0 517230 -17.857994 -17.857994 -0.00026753998 -0.00037330352 -0.00037380708 -5.5509336e-05 -17.857994 0 Loop time of 1.61759 on 1 procs for 750 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8576616339 -17.8579940354 -17.8579940354 Force two-norm initial, final = 0.0883463 2.25885e-06 Force max component initial, final = 0.0840816 1.58726e-06 Final line search alpha, max atom move = 1 1.58726e-06 Iterations, force evaluations = 750 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5212 | 1.5212 | 1.5212 | 0.0 | 94.04 Neigh | 0.011686 | 0.011686 | 0.011686 | 0.0 | 0.72 Comm | 0.020312 | 0.020312 | 0.020312 | 0.0 | 1.26 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.06 Other | | 0.06323 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 517230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517230 -17.860194 -17.860194 -1.707044 3.8905465 -2.606378 -6.4053005 -17.860194 0 517300 -17.860232 -17.860232 0.14953926 0.14881444 0.086217293 0.21358604 -17.860232 0 517400 -17.860232 -17.860232 0.0012628671 -0.0059750166 -0.0017298685 0.011493487 -17.860232 0 517500 -17.860232 -17.860232 0.0078861322 0.0051897131 0.013137569 0.0053311144 -17.860232 0 517600 -17.860232 -17.860232 -0.0017707343 -0.0012071215 -0.001752815 -0.0023522664 -17.860232 0 517700 -17.860232 -17.860232 -0.0015626165 -0.0033811642 0.0028422888 -0.004148974 -17.860232 0 517800 -17.860232 -17.860232 -1.8479149e-06 -2.8065309e-06 -2.1258868e-06 -6.1132703e-07 -17.860232 0 517804 -17.860232 -17.860232 -2.7271359e-06 -7.5130927e-06 4.609662e-06 -5.2779772e-06 -17.860232 0 Loop time of 1.18732 on 1 procs for 574 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8601942353 -17.8602323497 -17.8602323497 Force two-norm initial, final = 0.0341796 4.65277e-08 Force max component initial, final = 0.027196 3.18943e-08 Final line search alpha, max atom move = 1 3.18943e-08 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1202 | 1.1202 | 1.1202 | 0.0 | 94.35 Neigh | 0.0031822 | 0.0031822 | 0.0031822 | 0.0 | 0.27 Comm | 0.01517 | 0.01517 | 0.01517 | 0.0 | 1.28 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00089383 | 0.00089383 | 0.00089383 | 0.0 | 0.08 Other | | 0.04771 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 517804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517804 -17.857733 -17.857733 2.6467807 0.8445771 -1.3331472 8.4289121 -17.857733 0 517900 -17.857785 -17.857785 -0.011245648 -0.019287367 -0.1579467 0.14349712 -17.857785 0 518000 -17.857785 -17.857785 0.004946875 0.035530972 0.059361648 -0.080051995 -17.857785 0 518100 -17.857785 -17.857785 -0.0056333881 0.080681765 -0.062767128 -0.034814801 -17.857785 0 518200 -17.857786 -17.857786 -0.0044158487 0.0088058215 -0.095235627 0.073182259 -17.857786 0 518300 -17.857786 -17.857786 -0.021226923 -0.022307753 0.0006414073 -0.042014423 -17.857786 0 518400 -17.857786 -17.857786 0.0082457798 0.010077651 0.0028836182 0.011776071 -17.857786 0 518500 -17.857786 -17.857786 -0.00088862651 -0.0011516365 -0.00055084958 -0.00096339351 -17.857786 0 518583 -17.857786 -17.857786 -2.0746452e-05 -0.00010491346 -8.3739411e-05 0.00012641351 -17.857786 0 Loop time of 1.62778 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 = -17.8577326605 -17.8577856569 -17.8577856569 Force two-norm initial, final = 0.037054 1.19374e-06 Force max component initial, final = 0.0357859 5.36685e-07 Final line search alpha, max atom move = 1 5.36685e-07 Iterations, force evaluations = 779 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5365 | 1.5365 | 1.5365 | 0.0 | 94.39 Neigh | 0.0057752 | 0.0057752 | 0.0057752 | 0.0 | 0.35 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 1.23 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.06 Other | | 0.06438 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 518583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518583 -17.850621 -17.850621 8.7935698 0.62988853 1.224834 24.525987 -17.850621 0 518600 -17.850979 -17.850979 -2.1187408 -1.4122876 -3.6529052 -1.2910295 -17.850979 0 518700 -17.851041 -17.851041 -0.21533039 -0.93956348 0.074522078 0.21905023 -17.851041 0 518800 -17.851043 -17.851043 -0.013729065 -0.040810611 0.017468961 -0.017845544 -17.851043 0 518900 -17.851043 -17.851043 -0.017145486 0.045495786 -0.03821509 -0.058717154 -17.851043 0 519000 -17.851043 -17.851043 -0.01362435 -0.021678094 -0.014666745 -0.004528211 -17.851043 0 519100 -17.851043 -17.851043 -8.2386235e-06 0.00012124421 0.00036829499 -0.00051425507 -17.851043 0 519200 -17.851043 -17.851043 0.00036907657 0.00017154728 -0.0005489021 0.0014845845 -17.851043 0 519300 -17.851043 -17.851043 -8.0510983e-07 2.4242737e-07 -8.2948181e-07 -1.8282751e-06 -17.851043 0 Loop time of 1.51525 on 1 procs for 717 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8506207241 -17.8510428262 -17.8510428262 Force two-norm initial, final = 0.106183 1.51322e-08 Force max component initial, final = 0.104137 7.76241e-09 Final line search alpha, max atom move = 1 7.76241e-09 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4206 | 1.4206 | 1.4206 | 0.0 | 93.75 Neigh | 0.012761 | 0.012761 | 0.012761 | 0.0 | 0.84 Comm | 0.019906 | 0.019906 | 0.019906 | 0.0 | 1.31 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.001014 | 0.001014 | 0.001014 | 0.0 | 0.07 Other | | 0.06082 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 30 Dangerous builds = 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 : 519300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519300 -17.840578 -17.840578 12.7006 0.20845487 1.5522688 36.341077 -17.840578 0 519400 -17.841453 -17.841453 0.2412312 -1.0224327 0.89456764 0.85155863 -17.841453 0 519500 -17.841458 -17.841458 -0.022595989 -0.0053796046 -0.044154333 -0.01825403 -17.841458 0 519600 -17.841458 -17.841458 0.0088948116 0.016584729 -0.10450742 0.11460713 -17.841458 0 519700 -17.841458 -17.841458 0.002237004 -0.021014716 0.018597439 0.0091282891 -17.841458 0 519800 -17.841458 -17.841458 0.002526608 -0.026882953 0.014036808 0.020425969 -17.841458 0 519900 -17.841458 -17.841458 0.016843754 0.043695066 -0.0052333645 0.012069559 -17.841458 0 520000 -17.841458 -17.841458 0.0084460614 -0.0017233952 0.018224357 0.0088372225 -17.841458 0 520100 -17.841458 -17.841458 -0.00095044667 0.0016567805 8.0988995e-06 -0.0045162194 -17.841458 0 520143 -17.841458 -17.841458 -0.00013671855 -0.00021294608 -6.6429567e-05 -0.00013078001 -17.841458 0 Loop time of 1.78466 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 = -17.8405775908 -17.8414583826 -17.8414583826 Force two-norm initial, final = 0.15723 1.4683e-06 Force max component initial, final = 0.154344 9.04853e-07 Final line search alpha, max atom move = 1 9.04853e-07 Iterations, force evaluations = 843 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6706 | 1.6706 | 1.6706 | 0.0 | 93.61 Neigh | 0.020216 | 0.020216 | 0.020216 | 0.0 | 1.13 Comm | 0.022994 | 0.022994 | 0.022994 | 0.0 | 1.29 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0011063 | 0.0011063 | 0.0011063 | 0.0 | 0.06 Other | | 0.0696 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 50 Dangerous builds = 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 : 520143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520143 -17.829411 -17.829411 14.271296 -1.7644867 2.1671097 42.411266 -17.829411 0 520200 -17.830516 -17.830516 0.76712108 0.98559376 2.5158907 -1.2001212 -17.830516 0 520300 -17.830565 -17.830565 0.069969069 -0.079349394 0.16542992 0.12382668 -17.830565 0 520400 -17.830566 -17.830566 -0.0028011642 0.018731282 0.096776691 -0.12391147 -17.830566 0 520500 -17.830567 -17.830567 0.30604257 0.20303919 -0.10715753 0.82224604 -17.830567 0 520600 -17.830567 -17.830567 -0.0021201895 -0.013160143 -0.015666665 0.022466239 -17.830567 0 520700 -17.830567 -17.830567 0.0033579033 0.002545957 0.0027730022 0.0047547508 -17.830567 0 520800 -17.830567 -17.830567 -0.013498977 -0.0077539478 -0.019264362 -0.013478622 -17.830567 0 520900 -17.830567 -17.830567 -0.0065606236 -0.016275216 0.0042951021 -0.0077017573 -17.830567 0 521000 -17.830567 -17.830567 0.0010512171 0.0015261967 0.0004796612 0.0011477935 -17.830567 0 521093 -17.830567 -17.830567 -6.3371523e-06 8.7108268e-06 -2.6206263e-05 -1.5160207e-06 -17.830567 0 Loop time of 2.1542 on 1 procs for 950 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 = -17.8294108045 -17.8305672638 -17.8305672638 Force two-norm initial, final = 0.183708 1.48269e-07 Force max component initial, final = 0.180195 1.11387e-07 Final line search alpha, max atom move = 1 1.11387e-07 Iterations, force evaluations = 950 1899 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0192 | 2.0192 | 2.0192 | 0.0 | 93.73 Neigh | 0.023263 | 0.023263 | 0.023263 | 0.0 | 1.08 Comm | 0.02667 | 0.02667 | 0.02667 | 0.0 | 1.24 Output | 0.0016487 | 0.0016487 | 0.0016487 | 0.0 | 0.08 Modify | 0.0011618 | 0.0011618 | 0.0011618 | 0.0 | 0.05 Other | | 0.08229 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 58 Dangerous builds = 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 : 521093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521093 -17.818456 -17.818456 15.630541 -1.5452098 3.6043267 44.832505 -17.818456 0 521100 -17.819307 -17.819307 2.5831199 1.264705 1.1805572 5.3040976 -17.819307 0 521200 -17.819654 -17.819654 -0.46565766 -1.1936141 -0.94918718 0.74582829 -17.819654 0 521300 -17.819691 -17.819691 -0.071106952 -0.12120005 -0.070455894 -0.021664909 -17.819691 0 521400 -17.819692 -17.819692 0.025685122 0.055193059 0.041935474 -0.020073166 -17.819692 0 521500 -17.819692 -17.819692 0.059918037 0.053663168 0.10058477 0.02550617 -17.819692 0 521600 -17.819692 -17.819692 -0.046246918 -0.043152025 -0.030690373 -0.064898357 -17.819692 0 521700 -17.819692 -17.819692 0.0014987768 -0.0046301866 8.2852375e-05 0.0090436648 -17.819692 0 521800 -17.819692 -17.819692 -0.00021000248 0.0018718354 0.0022735016 -0.0047753444 -17.819692 0 521900 -17.819692 -17.819692 1.8483379e-05 1.3298768e-05 1.8519617e-05 2.3631753e-05 -17.819692 0 522000 -17.819692 -17.819692 6.699386e-07 2.5252635e-06 -1.7372605e-06 1.2218127e-06 -17.819692 0 522100 -17.819692 -17.819692 1.1681938e-08 -9.8856584e-09 2.0167805e-08 2.4763668e-08 -17.819692 0 522185 -17.819692 -17.819692 3.3116971e-09 4.8031422e-09 1.7649752e-09 3.366974e-09 -17.819692 0 Loop time of 2.30705 on 1 procs for 1092 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 = -17.8184556046 -17.819691805 -17.819691805 Force two-norm initial, final = 0.194395 2.61821e-11 Force max component initial, final = 0.190567 2.04289e-11 Final line search alpha, max atom move = 1 2.04289e-11 Iterations, force evaluations = 1092 2181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1489 | 2.1489 | 2.1489 | 0.0 | 93.15 Neigh | 0.031357 | 0.031357 | 0.031357 | 0.0 | 1.36 Comm | 0.028573 | 0.028573 | 0.028573 | 0.0 | 1.24 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.01 Modify | 0.001081 | 0.001081 | 0.001081 | 0.0 | 0.05 Other | | 0.09688 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 522185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522185 -17.814898 -17.814898 5.4590776 1.6499748 -1.9050702 16.632328 -17.814898 0 522200 -17.81506 -17.81506 -3.6244309 -8.169308 -3.5945872 0.89060236 -17.81506 0 522300 -17.815094 -17.815094 0.041358245 0.27300176 -0.35264674 0.20371972 -17.815094 0 522400 -17.815094 -17.815094 0.030889932 0.041614297 0.038738146 0.012317351 -17.815094 0 522500 -17.815094 -17.815094 -0.013608903 -0.0082128193 -0.006422321 -0.026191568 -17.815094 0 522600 -17.815094 -17.815094 -0.0019428401 -0.0038135937 -0.0021520827 0.00013715615 -17.815094 0 522700 -17.815094 -17.815094 -1.2113604e-06 1.4503142e-05 -1.3686012e-05 -4.4512115e-06 -17.815094 0 522800 -17.815094 -17.815094 7.9807733e-08 3.4127474e-07 4.2005152e-07 -5.2190306e-07 -17.815094 0 522891 -17.815094 -17.815094 -9.8472295e-10 3.1971613e-10 -2.4227584e-09 -8.5112655e-10 -17.815094 0 Loop time of 1.43804 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8148979225 -17.8150942371 -17.8150942371 Force two-norm initial, final = 0.0728026 1.39849e-09 Force max component initial, final = 0.0707336 2.91077e-10 Final line search alpha, max atom move = 0.5 1.45539e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3543 | 1.3543 | 1.3543 | 0.0 | 94.18 Neigh | 0.0090988 | 0.0090988 | 0.0090988 | 0.0 | 0.63 Comm | 0.017426 | 0.017426 | 0.017426 | 0.0 | 1.21 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.05 Other | | 0.05634 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 522891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522891 -17.803824 -17.803824 13.794688 -2.6699456 1.8153752 42.238633 -17.803824 0 522900 -17.804587 -17.804587 0.62447885 2.3958858 2.5197316 -3.0421808 -17.804587 0 523000 -17.804922 -17.804922 -0.020824177 -0.13727086 -0.086582947 0.16138127 -17.804922 0 523100 -17.804926 -17.804926 -0.010575999 -0.01866188 -0.016602086 0.0035359684 -17.804926 0 523200 -17.804926 -17.804926 -0.0036230448 -0.0020990611 -0.0028324867 -0.0059375865 -17.804926 0 523300 -17.804926 -17.804926 -0.0025056107 -0.0052938577 0.0010881682 -0.0033111425 -17.804926 0 523400 -17.804926 -17.804926 0.0002826586 -0.00036530059 0.00088012547 0.00033315091 -17.804926 0 523500 -17.804926 -17.804926 2.1820772e-06 8.5218e-07 7.9624702e-06 -2.2684186e-06 -17.804926 0 523600 -17.804926 -17.804926 -1.5545416e-11 2.2222599e-09 1.551524e-08 -1.7784136e-08 -17.804926 0 523683 -17.804926 -17.804926 6.8894487e-11 1.6439247e-09 2.2895438e-10 -1.6661956e-09 -17.804926 0 Loop time of 1.81229 on 1 procs for 792 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 = -17.80382428 -17.8049260111 -17.8049260111 Force two-norm initial, final = 0.183109 1.24952e-11 Force max component initial, final = 0.179666 7.0871e-12 Final line search alpha, max atom move = 1 7.0871e-12 Iterations, force evaluations = 792 1581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.698 | 1.698 | 1.698 | 0.0 | 93.70 Neigh | 0.025231 | 0.025231 | 0.025231 | 0.0 | 1.39 Comm | 0.022527 | 0.022527 | 0.022527 | 0.0 | 1.24 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.05 Other | | 0.06535 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 60 Dangerous builds = 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 : 523683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523683 -17.795227 -17.795227 12.447659 -2.9950697 1.9883901 38.349657 -17.795227 0 523700 -17.795973 -17.795973 -5.8104793 -7.7073506 -1.403703 -8.3203843 -17.795973 0 523800 -17.796109 -17.796109 -0.13103342 -0.10114058 -0.091913246 -0.20004644 -17.796109 0 523900 -17.796113 -17.796113 0.026277976 0.026317055 0.05280765 -0.0002907776 -17.796113 0 524000 -17.796113 -17.796113 -0.009296251 -0.013928174 0.011615825 -0.025576404 -17.796113 0 524100 -17.796113 -17.796113 -0.0020091754 0.00020635431 -0.0038520492 -0.0023818314 -17.796113 0 524140 -17.796113 -17.796113 0.0013232434 0.0018682956 0.0016540984 0.0004473361 -17.796113 0 Loop time of 1.00246 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 = -17.7952271607 -17.7961130294 -17.7961130294 Force two-norm initial, final = 0.166394 1.08311e-05 Force max component initial, final = 0.1632 7.95472e-06 Final line search alpha, max atom move = 1 7.95472e-06 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92806 | 0.92806 | 0.92806 | 0.0 | 92.58 Neigh | 0.021088 | 0.021088 | 0.021088 | 0.0 | 2.10 Comm | 0.01358 | 0.01358 | 0.01358 | 0.0 | 1.35 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.06 Other | | 0.03902 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524140 -17.788078 -17.788078 10.143469 -2.6714627 1.3833055 31.718566 -17.788078 0 524200 -17.788684 -17.788684 -0.28948004 -0.25313143 -0.17945366 -0.43585502 -17.788684 0 524300 -17.788705 -17.788705 0.059744994 0.0071842015 0.087373082 0.084677698 -17.788705 0 524400 -17.788705 -17.788705 0.0079819148 -0.039808922 0.058477205 0.0052774615 -17.788705 0 524500 -17.788705 -17.788705 -0.035406283 -0.035259139 -0.034354315 -0.036605395 -17.788705 0 524600 -17.788705 -17.788705 -6.2811764e-05 -0.00019757196 -0.00018088095 0.00019001762 -17.788705 0 524700 -17.788705 -17.788705 2.8810788e-05 4.164522e-05 1.9175583e-05 2.5611562e-05 -17.788705 0 524800 -17.788705 -17.788705 -1.6879207e-06 -4.9812303e-06 7.9135081e-06 -7.9960397e-06 -17.788705 0 524810 -17.788705 -17.788705 1.9051416e-05 1.6948563e-05 4.1074215e-05 -8.6853041e-07 -17.788705 0 Loop time of 1.43816 on 1 procs for 670 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7880778292 -17.788704836 -17.788704836 Force two-norm initial, final = 0.137738 1.93358e-07 Force max component initial, final = 0.13504 1.74929e-07 Final line search alpha, max atom move = 1 1.74929e-07 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3443 | 1.3443 | 1.3443 | 0.0 | 93.47 Neigh | 0.016742 | 0.016742 | 0.016742 | 0.0 | 1.16 Comm | 0.018754 | 0.018754 | 0.018754 | 0.0 | 1.30 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.07 Other | | 0.05726 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 40 Dangerous builds = 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 : 524810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524810 -17.782278 -17.782278 8.1961261 -2.3479461 1.1271756 25.809149 -17.782278 0 524900 -17.782693 -17.782693 0.057868244 0.005677207 0.10163513 0.066292393 -17.782693 0 525000 -17.782697 -17.782697 -0.011826625 0.0058020466 0.0036362648 -0.044918188 -17.782697 0 525100 -17.782697 -17.782697 0.016062009 0.0044358429 0.0030681151 0.040682069 -17.782697 0 525200 -17.782697 -17.782697 0.0015681891 0.0024413348 0.0036028349 -0.0013396025 -17.782697 0 525300 -17.782697 -17.782697 0.0025998172 0.0029619615 0.00056033603 0.0042771542 -17.782697 0 525400 -17.782697 -17.782697 -0.0012114779 0.0001003517 -0.0026209446 -0.0011138408 -17.782697 0 525500 -17.782697 -17.782697 -0.00037361346 -0.00079278179 7.3587752e-05 -0.00040164633 -17.782697 0 525508 -17.782697 -17.782697 -0.00052393401 -0.00064298142 -0.00042755258 -0.00050126802 -17.782697 0 Loop time of 1.52637 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 = -17.7822776195 -17.7826967668 -17.7826967668 Force two-norm initial, final = 0.112149 3.96284e-06 Force max component initial, final = 0.109921 2.7394e-06 Final line search alpha, max atom move = 1 2.7394e-06 Iterations, force evaluations = 698 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4305 | 1.4305 | 1.4305 | 0.0 | 93.72 Neigh | 0.016415 | 0.016415 | 0.016415 | 0.0 | 1.08 Comm | 0.018561 | 0.018561 | 0.018561 | 0.0 | 1.22 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00078535 | 0.00078535 | 0.00078535 | 0.0 | 0.05 Other | | 0.05995 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 525508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525508 -17.777863 -17.777863 5.5031288 -2.5055067 0.32343589 18.691457 -17.777863 0 525600 -17.778097 -17.778097 -0.021652732 -0.0089263498 -0.065311036 0.0092791888 -17.778097 0 525700 -17.778098 -17.778098 0.015943071 0.009966021 0.016572685 0.021290508 -17.778098 0 525800 -17.778098 -17.778098 -0.018928803 -0.029602077 -0.010581228 -0.016603103 -17.778098 0 525900 -17.778098 -17.778098 0.0050690008 0.0065076027 0.0065687865 0.0021306131 -17.778098 0 526000 -17.778098 -17.778098 -0.0027487131 -0.0027945204 -0.0027365748 -0.0027150441 -17.778098 0 526058 -17.778098 -17.778098 -7.8704444e-05 -9.5685118e-05 -9.2786148e-05 -4.7642066e-05 -17.778098 0 Loop time of 1.20072 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 = -17.7778627153 -17.7780981612 -17.7780981612 Force two-norm initial, final = 0.0816509 6.49807e-07 Force max component initial, final = 0.0796316 4.0775e-07 Final line search alpha, max atom move = 1 4.0775e-07 Iterations, force evaluations = 550 1099 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1278 | 1.1278 | 1.1278 | 0.0 | 93.93 Neigh | 0.0091293 | 0.0091293 | 0.0091293 | 0.0 | 0.76 Comm | 0.014878 | 0.014878 | 0.014878 | 0.0 | 1.24 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.0006814 | 0.0006814 | 0.0006814 | 0.0 | 0.06 Other | | 0.04814 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526058 -17.774744 -17.774744 4.3895191 -1.3864053 0.57817903 13.976784 -17.774744 0 526100 -17.774863 -17.774863 -0.02421576 -0.043843744 -0.06380482 0.035001283 -17.774863 0 526200 -17.77487 -17.77487 0.16823066 0.30373259 0.22085143 -0.019892055 -17.77487 0 526300 -17.77487 -17.77487 -0.008617781 -0.084988261 -0.069108031 0.12824295 -17.77487 0 526400 -17.77487 -17.77487 0.0009451762 0.01143584 0.031539883 -0.040140195 -17.77487 0 526500 -17.77487 -17.77487 0.0092059105 0.010358674 0.014915541 0.0023435164 -17.77487 0 526600 -17.77487 -17.77487 0.00034462045 -0.00032665373 0.00067594046 0.00068457463 -17.77487 0 526650 -17.77487 -17.77487 3.7299508e-06 -6.8351793e-06 -2.3505173e-06 2.0375549e-05 -17.77487 0 Loop time of 1.30965 on 1 procs for 592 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7747438911 -17.7748701845 -17.7748701845 Force two-norm initial, final = 0.060785 4.3655e-07 Force max component initial, final = 0.0595586 8.69447e-08 Final line search alpha, max atom move = 1 8.69447e-08 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2314 | 1.2314 | 1.2314 | 0.0 | 94.03 Neigh | 0.009275 | 0.009275 | 0.009275 | 0.0 | 0.71 Comm | 0.016483 | 0.016483 | 0.016483 | 0.0 | 1.26 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00077772 | 0.00077772 | 0.00077772 | 0.0 | 0.06 Other | | 0.05157 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 526650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526650 -17.772909 -17.772909 2.5857415 -0.82334643 0.32763158 8.2529394 -17.772909 0 526700 -17.772953 -17.772953 -0.044004368 -0.072043993 -0.12260171 0.062632604 -17.772953 0 526800 -17.772953 -17.772953 0.0026152542 0.001526443 0.0041564448 0.0021628748 -17.772953 0 526900 -17.772953 -17.772953 0.0099334272 -0.012691413 0.01820961 0.024282084 -17.772953 0 527000 -17.772953 -17.772953 0.0014815248 0.0044842237 -0.0030379788 0.0029983294 -17.772953 0 527100 -17.772953 -17.772953 -0.0012236121 -0.0033548399 -0.00086076575 0.00054476931 -17.772953 0 527139 -17.772953 -17.772953 0.00036743515 0.00075433026 0.00018074891 0.00016722629 -17.772953 0 Loop time of 1.07399 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 = -17.7729087045 -17.7729534657 -17.7729534657 Force two-norm initial, final = 0.0358938 3.64441e-06 Force max component initial, final = 0.0351739 3.21531e-06 Final line search alpha, max atom move = 1 3.21531e-06 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0127 | 1.0127 | 1.0127 | 0.0 | 94.29 Neigh | 0.0039096 | 0.0039096 | 0.0039096 | 0.0 | 0.36 Comm | 0.013288 | 0.013288 | 0.013288 | 0.0 | 1.24 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.0006566 | 0.0006566 | 0.0006566 | 0.0 | 0.06 Other | | 0.04331 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 527139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527139 -17.772319 -17.772319 0.84336119 -0.24794851 0.086268262 2.6917638 -17.772319 0 527200 -17.772324 -17.772324 -0.032430308 -0.055822593 -0.0096281974 -0.031840134 -17.772324 0 527300 -17.772324 -17.772324 0.0043780236 0.0087449549 0.0073921807 -0.0030030648 -17.772324 0 527331 -17.772324 -17.772324 -4.3522987e-06 -0.00048865373 -0.00011282757 0.0005884244 -17.772324 0 Loop time of 0.408891 on 1 procs for 192 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7723190736 -17.7723239229 -17.7723239229 Force two-norm initial, final = 0.0116966 5.16391e-06 Force max component initial, final = 0.0114735 2.50812e-06 Final line search alpha, max atom move = 1 2.50812e-06 Iterations, force evaluations = 192 383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3852 | 0.3852 | 0.3852 | 0.0 | 94.21 Neigh | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.38 Comm | 0.0051455 | 0.0051455 | 0.0051455 | 0.0 | 1.26 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.01 Modify | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.06 Other | | 0.0167 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527331 -17.772968 -17.772968 -0.84884184 0.31530428 -0.14758614 -2.7142437 -17.772968 0 527400 -17.772973 -17.772973 0.015768622 0.072528072 0.018751233 -0.043973438 -17.772973 0 527500 -17.772973 -17.772973 0.0054473921 0.0094035443 -0.094473892 0.10141252 -17.772973 0 527600 -17.772973 -17.772973 -0.0001226464 0.013641333 -0.00044478089 -0.013564491 -17.772973 0 527700 -17.772973 -17.772973 -0.00045133743 -0.00032593351 -0.0014965916 0.00046851286 -17.772973 0 527789 -17.772973 -17.772973 4.1316754e-05 -0.00046468569 0.00024482942 0.00034380653 -17.772973 0 Loop time of 0.935806 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.77296797 -17.7729729819 -17.7729729819 Force two-norm initial, final = 0.0118321 3.73125e-06 Force max component initial, final = 0.0115697 1.98068e-06 Final line search alpha, max atom move = 1 1.98068e-06 Iterations, force evaluations = 458 915 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88622 | 0.88622 | 0.88622 | 0.0 | 94.70 Neigh | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.09 Comm | 0.011242 | 0.011242 | 0.011242 | 0.0 | 1.20 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.05 Other | | 0.03692 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 527789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527789 -17.774865 -17.774865 -2.5013327 0.8508623 -0.3744025 -7.980458 -17.774865 0 527800 -17.7749 -17.7749 -0.1043922 0.24987601 -0.37575302 -0.18729959 -17.7749 0 527900 -17.774908 -17.774908 0.043884479 0.072863153 0.13304965 -0.074259368 -17.774908 0 528000 -17.774909 -17.774909 0.052821834 0.12925602 0.073447288 -0.044237803 -17.774909 0 528100 -17.774909 -17.774909 0.0087228402 0.0045163705 -0.0015294278 0.023181578 -17.774909 0 528200 -17.774909 -17.774909 0.026096734 0.0046915258 0.039017535 0.034581141 -17.774909 0 528300 -17.774909 -17.774909 -0.010903895 -0.0046656633 -0.0061070076 -0.021939014 -17.774909 0 528400 -17.774909 -17.774909 0.0044106904 0.0092929795 -0.0057759445 0.0097150363 -17.774909 0 528500 -17.774909 -17.774909 -0.0032911131 0.00016201004 -0.007278172 -0.0027571773 -17.774909 0 528600 -17.774909 -17.774909 -0.0019642341 -0.0017666049 -0.0021167086 -0.0020093889 -17.774909 0 528700 -17.774909 -17.774909 -0.00083353132 -0.0020800014 0.00056389918 -0.00098449175 -17.774909 0 528767 -17.774909 -17.774909 0.00031785665 2.4588322e-06 0.00058870367 0.00036240745 -17.774909 0 Loop time of 2.15814 on 1 procs for 978 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7748647283 -17.7749088486 -17.7749088486 Force two-norm initial, final = 0.0347424 2.98349e-06 Force max component initial, final = 0.0340162 2.50907e-06 Final line search alpha, max atom move = 1 2.50907e-06 Iterations, force evaluations = 978 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0387 | 2.0387 | 2.0387 | 0.0 | 94.46 Neigh | 0.0057778 | 0.0057778 | 0.0057778 | 0.0 | 0.27 Comm | 0.026734 | 0.026734 | 0.026734 | 0.0 | 1.24 Output | 0.00023055 | 0.00023055 | 0.00023055 | 0.0 | 0.01 Modify | 0.0012033 | 0.0012033 | 0.0012033 | 0.0 | 0.06 Other | | 0.08553 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528767 -17.778034 -17.778034 -4.1240179 1.3398734 -0.59595302 -13.115974 -17.778034 0 528800 -17.778142 -17.778142 -0.073658668 0.10903142 -0.4118505 0.081843075 -17.778142 0 528900 -17.778154 -17.778154 -0.073773208 -0.024839407 -0.14492948 -0.051550736 -17.778154 0 529000 -17.778154 -17.778154 0.029329845 0.015209187 0.076275596 -0.0034952482 -17.778154 0 529100 -17.778155 -17.778155 -0.075393371 -0.064753208 -0.020295289 -0.14113162 -17.778155 0 529200 -17.778155 -17.778155 0.072371407 0.10414475 0.080813784 0.032155682 -17.778155 0 529300 -17.778155 -17.778155 -0.0043729932 -0.0025460384 -0.010089198 -0.00048374303 -17.778155 0 529400 -17.778155 -17.778155 -0.00066971972 0.00088405606 0.0042044488 -0.007097664 -17.778155 0 529500 -17.778155 -17.778155 -4.8365262e-05 -0.00018683222 0.00026209682 -0.00022036039 -17.778155 0 529600 -17.778155 -17.778155 -5.4528858e-05 -8.6164647e-05 -2.4792542e-05 -5.2629386e-05 -17.778155 0 529618 -17.778155 -17.778155 -2.6865368e-05 -9.4404423e-06 -4.2135416e-05 -2.9020245e-05 -17.778155 0 Loop time of 1.81179 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7780336737 -17.7781551917 -17.7781551917 Force two-norm initial, final = 0.0570691 2.78237e-07 Force max component initial, final = 0.0559001 1.79552e-07 Final line search alpha, max atom move = 1 1.79552e-07 Iterations, force evaluations = 851 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7052 | 1.7052 | 1.7052 | 0.0 | 94.11 Neigh | 0.010807 | 0.010807 | 0.010807 | 0.0 | 0.60 Comm | 0.023479 | 0.023479 | 0.023479 | 0.0 | 1.30 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.0010331 | 0.0010331 | 0.0010331 | 0.0 | 0.06 Other | | 0.07112 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 529618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529618 -17.78251 -17.78251 -5.7221001 1.7621211 -0.8127756 -18.115646 -17.78251 0 529700 -17.782745 -17.782745 -0.89369148 -1.0100571 -0.57727094 -1.0937464 -17.782745 0 529800 -17.782747 -17.782747 0.010374083 0.12171391 -0.023419695 -0.067171966 -17.782747 0 529900 -17.782747 -17.782747 0.0056140048 0.011812676 0.0079207905 -0.0028914527 -17.782747 0 530000 -17.782747 -17.782747 -0.007988284 -0.0051258715 -0.0083388712 -0.010500109 -17.782747 0 530100 -17.782747 -17.782747 -0.0012358763 -0.00083143172 -0.0015293828 -0.0013468144 -17.782747 0 530200 -17.782747 -17.782747 -0.002285616 -0.0019741461 -0.002711308 -0.0021713941 -17.782747 0 530300 -17.782747 -17.782747 -0.0010508747 -0.0013345802 -0.0013809946 -0.0004370493 -17.782747 0 530400 -17.782747 -17.782747 -0.00015399441 -0.00013113288 -1.6780242e-05 -0.00031407011 -17.782747 0 530480 -17.782747 -17.782747 -9.6986066e-07 6.1501595e-07 -1.5800906e-06 -1.9445073e-06 -17.782747 0 Loop time of 1.77185 on 1 procs for 862 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7825100014 -17.7827466773 -17.7827466773 Force two-norm initial, final = 0.078781 1.69064e-08 Force max component initial, final = 0.0771952 8.28603e-09 Final line search alpha, max atom move = 1 8.28603e-09 Iterations, force evaluations = 862 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6676 | 1.6676 | 1.6676 | 0.0 | 94.12 Neigh | 0.0112 | 0.0112 | 0.0112 | 0.0 | 0.63 Comm | 0.022987 | 0.022987 | 0.022987 | 0.0 | 1.30 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00095487 | 0.00095487 | 0.00095487 | 0.0 | 0.05 Other | | 0.06895 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 530480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530480 -17.788357 -17.788357 -6.5521689 3.0357631 -0.847513 -21.844757 -17.788357 0 530500 -17.788665 -17.788665 0.4766191 0.34415364 -0.090245242 1.1759489 -17.788665 0 530600 -17.788723 -17.788723 0.12589523 0.7562756 -0.16261569 -0.21597423 -17.788723 0 530700 -17.788725 -17.788725 -0.09882951 0.0093152034 -0.26639736 -0.039406375 -17.788725 0 530800 -17.788725 -17.788725 0.025128965 0.037553012 -0.027487423 0.065321305 -17.788725 0 530900 -17.788725 -17.788725 -0.0015657459 0.03134945 -0.0092743968 -0.026772291 -17.788725 0 531000 -17.788725 -17.788725 0.01144463 -0.0081244254 0.030142379 0.012315937 -17.788725 0 531100 -17.788725 -17.788725 -0.0030965033 0.0075369708 -0.015572264 -0.0012542171 -17.788725 0 531200 -17.788725 -17.788725 -1.3773224e-05 0.00059667698 0.0038012586 -0.0044392553 -17.788725 0 531300 -17.788725 -17.788725 0.00051636507 0.00026054715 0.0005478986 0.00074064945 -17.788725 0 531400 -17.788725 -17.788725 -0.00021167191 -0.00045629615 -0.00027556973 9.685016e-05 -17.788725 0 531448 -17.788725 -17.788725 0.00022270487 0.00030190918 0.00020938357 0.00015682186 -17.788725 0 Loop time of 2.1554 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7883567453 -17.7887254545 -17.7887254545 Force two-norm initial, final = 0.0955213 1.80935e-06 Force max component initial, final = 0.0930633 1.28577e-06 Final line search alpha, max atom move = 1 1.28577e-06 Iterations, force evaluations = 968 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0288 | 2.0288 | 2.0288 | 0.0 | 94.13 Neigh | 0.013986 | 0.013986 | 0.013986 | 0.0 | 0.65 Comm | 0.027446 | 0.027446 | 0.027446 | 0.0 | 1.27 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0014913 | 0.0014913 | 0.0014913 | 0.0 | 0.07 Other | | 0.08342 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 531448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531448 -17.795594 -17.795594 -8.818168 2.2753042 -1.2180764 -27.511732 -17.795594 0 531500 -17.796126 -17.796126 0.78917666 0.4453812 0.10213304 1.8200157 -17.796126 0 531600 -17.796163 -17.796163 -0.013120537 -0.013706742 -0.0084659008 -0.017188969 -17.796163 0 531700 -17.796164 -17.796164 0.014256893 0.10237757 0.032206924 -0.091813817 -17.796164 0 531800 -17.796164 -17.796164 0.00013646463 -0.0011725995 0.0013408789 0.00024111449 -17.796164 0 531900 -17.796164 -17.796164 0.00065221332 -0.00073269438 -0.00074784553 0.0034371799 -17.796164 0 532000 -17.796164 -17.796164 -0.0013866822 -0.0020772519 -0.002237649 0.00015485439 -17.796164 0 532100 -17.796164 -17.796164 -0.0013188422 -0.00087483702 -0.00079498713 -0.0022867026 -17.796164 0 532200 -17.796164 -17.796164 3.1592931e-05 -0.00048925809 0.00062868046 -4.4643584e-05 -17.796164 0 532248 -17.796164 -17.796164 6.0676015e-06 -1.6621904e-07 1.2173229e-05 6.195795e-06 -17.796164 0 Loop time of 1.74001 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.7955935087 -17.796163679 -17.796163679 Force two-norm initial, final = 0.119468 8.31117e-08 Force max component initial, final = 0.117173 5.18286e-08 Final line search alpha, max atom move = 0.5 2.59143e-08 Iterations, force evaluations = 800 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6251 | 1.6251 | 1.6251 | 0.0 | 93.40 Neigh | 0.022881 | 0.022881 | 0.022881 | 0.0 | 1.31 Comm | 0.023187 | 0.023187 | 0.023187 | 0.0 | 1.33 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.06 Other | | 0.06765 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 52 Dangerous builds = 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 : 532248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532248 -17.804214 -17.804214 -9.8572795 3.0377958 -1.1191517 -31.490483 -17.804214 0 532300 -17.804941 -17.804941 -0.32852216 0.36161916 -1.1879283 -0.15925735 -17.804941 0 532400 -17.804972 -17.804972 0.38917586 0.54049816 0.11685165 0.51017777 -17.804972 0 532500 -17.804978 -17.804978 0.021513457 0.030432859 0.019784148 0.014323365 -17.804978 0 532600 -17.804979 -17.804979 -0.0032523321 0.023471815 -0.021714673 -0.011514138 -17.804979 0 532700 -17.804979 -17.804979 -0.0081695905 -0.014152178 -0.017127618 0.0067710238 -17.804979 0 532800 -17.804979 -17.804979 -9.9063581e-05 -0.00067292838 0.00012716008 0.00024857756 -17.804979 0 532900 -17.804979 -17.804979 -1.8061604e-06 -3.9981112e-06 -1.0886738e-06 -3.3169626e-07 -17.804979 0 532953 -17.804979 -17.804979 -1.2800045e-07 1.3166213e-06 -9.6669239e-07 -7.3393025e-07 -17.804979 0 Loop time of 1.52187 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.8042138211 -17.8049785291 -17.8049785291 Force two-norm initial, final = 0.136852 8.86872e-09 Force max component initial, final = 0.134068 5.60267e-09 Final line search alpha, max atom move = 0.5 2.80133e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4148 | 1.4148 | 1.4148 | 0.0 | 92.97 Neigh | 0.026307 | 0.026307 | 0.026307 | 0.0 | 1.73 Comm | 0.020205 | 0.020205 | 0.020205 | 0.0 | 1.33 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.06 Other | | 0.05948 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 532953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532953 -17.814134 -17.814134 -12.210348 1.029436 -1.5181527 -36.142326 -17.814134 0 533000 -17.815076 -17.815076 0.23861736 0.25629555 0.2243865 0.23517003 -17.815076 0 533100 -17.815133 -17.815133 0.12129203 -0.26882597 0.54239247 0.090309573 -17.815133 0 533200 -17.815134 -17.815134 -0.024815126 -0.0665849 0.069178719 -0.077039198 -17.815134 0 533300 -17.815134 -17.815134 -0.005493356 -0.0050914401 -0.0085846262 -0.0028040017 -17.815134 0 533400 -17.815134 -17.815134 -0.001858434 -0.0094305948 -0.010309863 0.014165156 -17.815134 0 533500 -17.815134 -17.815134 4.0700045e-05 -0.00018436805 -3.4414218e-05 0.0003408824 -17.815134 0 533600 -17.815134 -17.815134 0.00012822718 0.00011200092 0.00010558131 0.00016709931 -17.815134 0 533662 -17.815134 -17.815134 4.3179148e-08 4.2965525e-07 5.8286181e-07 -8.8297961e-07 -17.815134 0 Loop time of 1.53559 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.8141339966 -17.8151337446 -17.8151337446 Force two-norm initial, final = 0.156345 4.98697e-08 Force max component initial, final = 0.15381 1.74104e-08 Final line search alpha, max atom move = 0.5 8.70518e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4357 | 1.4357 | 1.4357 | 0.0 | 93.49 Neigh | 0.016771 | 0.016771 | 0.016771 | 0.0 | 1.09 Comm | 0.020044 | 0.020044 | 0.020044 | 0.0 | 1.31 Output | 0.0001893 | 0.0001893 | 0.0001893 | 0.0 | 0.01 Modify | 0.00095272 | 0.00095272 | 0.00095272 | 0.0 | 0.06 Other | | 0.06194 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 40 Dangerous builds = 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 : 533662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533662 -17.82519 -17.82519 -13.119065 0.39543935 -2.1059632 -37.646672 -17.82519 0 533700 -17.82624 -17.82624 -3.1788585 -1.937883 -6.2026842 -1.3960082 -17.82624 0 533800 -17.826325 -17.826325 0.059623477 0.094174397 0.11339936 -0.028703321 -17.826325 0 533900 -17.826325 -17.826325 -0.021508406 -0.010914361 -0.029169509 -0.024441347 -17.826325 0 534000 -17.826325 -17.826325 -0.018524688 -0.016256697 0.024437637 -0.063755005 -17.826325 0 534100 -17.826325 -17.826325 0.0036241511 0.0060774878 0.0046410465 0.00015391886 -17.826325 0 534200 -17.826325 -17.826325 3.3882454e-05 0.00011130475 9.6858305e-05 -0.00010651569 -17.826325 0 534294 -17.826325 -17.826325 3.3404854e-05 1.325355e-05 2.9039821e-05 5.7921191e-05 -17.826325 0 Loop time of 1.38018 on 1 procs for 632 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8251899183 -17.8263254328 -17.8263254328 Force two-norm initial, final = 0.162999 3.58758e-07 Force max component initial, final = 0.160133 2.46379e-07 Final line search alpha, max atom move = 1 2.46379e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2847 | 1.2847 | 1.2847 | 0.0 | 93.08 Neigh | 0.022907 | 0.022907 | 0.022907 | 0.0 | 1.66 Comm | 0.018133 | 0.018133 | 0.018133 | 0.0 | 1.31 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.05 Other | | 0.05362 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 52 Dangerous builds = 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 : 534294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534294 -17.836749 -17.836749 -11.853179 2.1530533 -1.2394036 -36.473188 -17.836749 0 534300 -17.837498 -17.837498 -1.0642466 -1.3515929 -1.3466322 -0.49451463 -17.837498 0 534400 -17.837884 -17.837884 0.018403151 0.40806158 -0.074293368 -0.27855876 -17.837884 0 534500 -17.837884 -17.837884 -0.051930877 0.024858334 -0.084504578 -0.096146386 -17.837884 0 534600 -17.837884 -17.837884 -0.10073811 -0.153678 -0.093668179 -0.054868142 -17.837884 0 534700 -17.837884 -17.837884 0.005985347 0.003122518 -0.0081590916 0.022992614 -17.837884 0 534800 -17.837884 -17.837884 0.00069983922 0.0020459573 0.00099013341 -0.00093657304 -17.837884 0 534860 -17.837884 -17.837884 0.00022443435 0.00092095908 0.00035946329 -0.00060711931 -17.837884 0 Loop time of 1.28637 on 1 procs for 566 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8367491195 -17.8378844644 -17.8378844644 Force two-norm initial, final = 0.158123 5.91996e-06 Force max component initial, final = 0.155062 3.913e-06 Final line search alpha, max atom move = 1 3.913e-06 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1949 | 1.1949 | 1.1949 | 0.0 | 92.89 Neigh | 0.022987 | 0.022987 | 0.022987 | 0.0 | 1.79 Comm | 0.016913 | 0.016913 | 0.016913 | 0.0 | 1.31 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.06 Other | | 0.05058 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 50 Dangerous builds = 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 : 534860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 534860 -17.847784 -17.847784 -12.136644 -0.92702641 -0.82957949 -34.653325 -17.847784 0 534900 -17.848701 -17.848701 -0.27021218 -1.1886593 0.39573858 -0.017715809 -17.848701 0 535000 -17.848763 -17.848763 0.087493931 0.18667232 0.076896381 -0.0010869041 -17.848763 0 535100 -17.848764 -17.848764 0.023244966 -0.007632117 0.17780232 -0.1004353 -17.848764 0 535200 -17.848764 -17.848764 0.11476779 0.14323058 0.30245899 -0.10138619 -17.848764 0 535300 -17.848765 -17.848765 0.021716917 0.015994404 0.039310091 0.0098462581 -17.848765 0 535400 -17.848765 -17.848765 -0.023006923 -0.02006348 -0.01408163 -0.034875658 -17.848765 0 535500 -17.848765 -17.848765 0.000526549 0.0005801091 -0.00067240845 0.0016719464 -17.848765 0 535548 -17.848765 -17.848765 0.00030255449 0.00043229532 0.00024481182 0.00023055634 -17.848765 0 Loop time of 1.49513 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 = -17.8477835281 -17.8487650214 -17.8487650214 Force two-norm initial, final = 0.149872 2.87306e-06 Force max component initial, final = 0.147255 1.83598e-06 Final line search alpha, max atom move = 1 1.83598e-06 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3847 | 1.3847 | 1.3847 | 0.0 | 92.62 Neigh | 0.032209 | 0.032209 | 0.032209 | 0.0 | 2.15 Comm | 0.019839 | 0.019839 | 0.019839 | 0.0 | 1.33 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.05 Other | | 0.05741 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 76 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535548 -17.856742 -17.856742 -9.3726635 -1.29476 0.22676939 -27.05 -17.856742 0 535600 -17.857308 -17.857308 1.2106637 0.15797464 1.0017221 2.4722945 -17.857308 0 535700 -17.857331 -17.857331 -0.1430205 0.33129809 -0.60204011 -0.15831948 -17.857331 0 535800 -17.857333 -17.857333 -0.070787549 0.023286358 -0.19975936 -0.035889651 -17.857333 0 535900 -17.857334 -17.857334 -0.31562437 0.21233876 -0.59048792 -0.56872394 -17.857334 0 536000 -17.857335 -17.857335 -0.096542997 -0.12986672 -0.038172528 -0.12158975 -17.857335 0 536100 -17.857335 -17.857335 -0.066634615 -0.13585125 -0.049663196 -0.014389404 -17.857335 0 536200 -17.857336 -17.857336 -0.025855497 -0.024476532 -0.006632018 -0.046457941 -17.857336 0 536300 -17.857336 -17.857336 -0.00560253 -0.0035322305 -0.0049172074 -0.008358152 -17.857336 0 536400 -17.857336 -17.857336 0.0066596737 0.0045306666 0.0079468507 0.0075015037 -17.857336 0 536500 -17.857336 -17.857336 -0.00051203527 -0.00035640443 -0.00051831358 -0.00066138782 -17.857336 0 536517 -17.857336 -17.857336 -7.0041281e-05 -1.7400631e-05 0.00014858982 -0.00034131303 -17.857336 0 Loop time of 2.07741 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8567420586 -17.8573358203 -17.8573358203 Force two-norm initial, final = 0.117049 1.62337e-06 Force max component initial, final = 0.114895 1.44983e-06 Final line search alpha, max atom move = 1 1.44983e-06 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.952 | 1.952 | 1.952 | 0.0 | 93.96 Neigh | 0.017246 | 0.017246 | 0.017246 | 0.0 | 0.83 Comm | 0.02572 | 0.02572 | 0.02572 | 0.0 | 1.24 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0011666 | 0.0011666 | 0.0011666 | 0.0 | 0.06 Other | | 0.08104 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 536517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536517 -17.861819 -17.861819 -4.8746447 -1.7303858 1.7605209 -14.654069 -17.861819 0 536600 -17.861984 -17.861984 0.14143482 0.10355811 0.39333894 -0.072592586 -17.861984 0 536700 -17.861985 -17.861985 0.082711785 0.073225959 0.21024002 -0.035330621 -17.861985 0 536800 -17.861986 -17.861986 -0.055325094 0.063803527 -0.091352748 -0.13842606 -17.861986 0 536900 -17.861988 -17.861988 0.041760203 -0.034209094 0.021873297 0.13761641 -17.861988 0 537000 -17.861988 -17.861988 -0.0044285245 0.0042224915 -0.0057425858 -0.011765479 -17.861988 0 537100 -17.861988 -17.861988 -0.013483724 -0.0288205 -0.0062825853 -0.0053480856 -17.861988 0 537200 -17.861988 -17.861988 -0.00222555 -0.0034972108 -0.0027666867 -0.00041275239 -17.861988 0 537300 -17.861988 -17.861988 -0.00031124592 -0.00034578914 -0.00043792066 -0.00015002796 -17.861988 0 537400 -17.861988 -17.861988 5.683233e-08 2.1969541e-07 2.3815389e-07 -2.8735232e-07 -17.861988 0 537472 -17.861988 -17.861988 6.9600522e-10 3.8671066e-10 -6.7768423e-09 8.4781473e-09 -17.861988 0 Loop time of 2.5885 on 1 procs for 955 steps with 116 atoms 79.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8618186853 -17.8619883279 -17.8619883279 Force two-norm initial, final = 0.0641993 3.01033e-10 Force max component initial, final = 0.0622229 6.85192e-11 Final line search alpha, max atom move = 0.5 3.42596e-11 Iterations, force evaluations = 955 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1079 | 2.1079 | 2.1079 | 0.0 | 81.43 Neigh | 0.0082052 | 0.0082052 | 0.0082052 | 0.0 | 0.32 Comm | 0.10426 | 0.10426 | 0.10426 | 0.0 | 4.03 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.031069 | 0.031069 | 0.031069 | 0.0 | 1.20 Other | | 0.3368 | | | 13.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 537472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537472 -17.861912 -17.861912 0.059760992 -3.790848 3.268016 0.70211494 -17.861912 0 537500 -17.861914 -17.861914 0.066410298 -0.053207755 0.21495673 0.037481923 -17.861914 0 537600 -17.861914 -17.861914 -0.0019202135 -0.0020285415 -0.002303371 -0.0014287279 -17.861914 0 537700 -17.861914 -17.861914 -6.7960957e-05 -5.6024996e-05 -1.9563932e-06 -0.00014590148 -17.861914 0 537715 -17.861914 -17.861914 -0.00014962698 -0.00036313848 -0.00024492878 0.00015918633 -17.861914 0 Loop time of 0.44783 on 1 procs for 243 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8619119994 -17.8619136109 -17.8619136109 Force two-norm initial, final = 0.0214648 2.03835e-06 Force max component initial, final = 0.0160938 1.54181e-06 Final line search alpha, max atom move = 1 1.54181e-06 Iterations, force evaluations = 243 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42509 | 0.42509 | 0.42509 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005265 | 0.005265 | 0.005265 | 0.0 | 1.18 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.05 Other | | 0.01719 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 537715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537715 -17.857298 -17.857298 5.3069679 -4.5995883 4.6856327 15.834859 -17.857298 0 537800 -17.857481 -17.857481 -0.14210577 -0.07491 -0.21953163 -0.13187568 -17.857481 0 537900 -17.857482 -17.857482 -0.030018701 -0.034145861 0.015014003 -0.070924246 -17.857482 0 538000 -17.857482 -17.857482 0.015775821 0.028725143 0.031781284 -0.013178963 -17.857482 0 538100 -17.857482 -17.857482 -0.00041841257 0.0021177458 -0.0023393189 -0.0010336646 -17.857482 0 538200 -17.857482 -17.857482 -0.00072248185 -0.0016221741 2.7397726e-07 -0.00054554546 -17.857482 0 538300 -17.857482 -17.857482 -3.1016451e-05 9.5349152e-05 6.7733061e-05 -0.00025613157 -17.857482 0 538387 -17.857482 -17.857482 4.5239192e-06 1.1305982e-05 2.0343319e-06 2.3144411e-07 -17.857482 0 Loop time of 1.18154 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8572978085 -17.857481875 -17.857481875 Force two-norm initial, final = 0.0739103 6.44883e-08 Force max component initial, final = 0.067226 4.80138e-08 Final line search alpha, max atom move = 1 4.80138e-08 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1101 | 1.1101 | 1.1101 | 0.0 | 93.95 Neigh | 0.010026 | 0.010026 | 0.010026 | 0.0 | 0.85 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 1.27 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.05 Other | | 0.0457 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 538387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538387 -17.849564 -17.849564 8.7996182 -5.0250685 4.5270706 26.896853 -17.849564 0 538400 -17.849969 -17.849969 -0.27367169 -0.14018734 0.25759659 -0.93842433 -17.849969 0 538500 -17.850062 -17.850062 -0.23074977 -0.74769346 -0.095931487 0.15137564 -17.850062 0 538600 -17.850065 -17.850065 -0.022155074 -0.18151069 0.08783507 0.027210396 -17.850065 0 538700 -17.850066 -17.850066 -0.024706571 -0.074594957 -0.15687466 0.1573499 -17.850066 0 538800 -17.850067 -17.850067 -0.061392612 0.11076524 -0.13527249 -0.15967059 -17.850067 0 538900 -17.850067 -17.850067 -0.0088178838 0.0174784 -0.024452091 -0.019479961 -17.850067 0 539000 -17.850067 -17.850067 -0.0074982889 -0.00024684216 -0.012739508 -0.009508517 -17.850067 0 539100 -17.850067 -17.850067 0.0025423995 0.0039957027 0.0011630004 0.0024684954 -17.850067 0 539200 -17.850067 -17.850067 -0.00058609116 -0.0015239236 -0.00030099819 6.6648304e-05 -17.850067 0 539300 -17.850067 -17.850067 -0.00011736998 -0.0003358428 0.00027838182 -0.00029464895 -17.850067 0 539343 -17.850067 -17.850067 -3.0238908e-06 -5.7588802e-06 -3.0790245e-06 -2.3376774e-07 -17.850067 0 Loop time of 1.68962 on 1 procs for 956 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8495641725 -17.8500672388 -17.8500672388 Force two-norm initial, final = 0.11976 3.28413e-08 Force max component initial, final = 0.114208 2.44639e-08 Final line search alpha, max atom move = 1 2.44639e-08 Iterations, force evaluations = 956 1911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5904 | 1.5904 | 1.5904 | 0.0 | 94.13 Neigh | 0.011484 | 0.011484 | 0.011484 | 0.0 | 0.68 Comm | 0.021235 | 0.021235 | 0.021235 | 0.0 | 1.26 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0008285 | 0.0008285 | 0.0008285 | 0.0 | 0.05 Other | | 0.06555 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 539343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539343 -17.840553 -17.840553 11.142664 -4.1126636 4.6854257 32.855231 -17.840553 0 539400 -17.841255 -17.841255 0.31764806 0.33367145 0.34918865 0.27008407 -17.841255 0 539500 -17.841274 -17.841274 0.030850738 -0.063155356 0.018079543 0.13762803 -17.841274 0 539600 -17.841275 -17.841275 -0.010002306 -0.019195185 0.038595714 -0.049407446 -17.841275 0 539700 -17.841275 -17.841275 0.00066347033 -0.0046305847 -0.00092129584 0.0075422915 -17.841275 0 539800 -17.841275 -17.841275 0.05129989 0.061349427 0.064914292 0.027635952 -17.841275 0 539900 -17.841275 -17.841275 0.008080957 0.025625421 -0.0061862379 0.0048036877 -17.841275 0 540000 -17.841275 -17.841275 0.0018076725 0.0017542215 0.0019406174 0.0017281787 -17.841275 0 540100 -17.841275 -17.841275 0.0029350512 0.0025839495 -0.0016625864 0.0078837905 -17.841275 0 540153 -17.841275 -17.841275 7.0417983e-06 6.1639568e-05 1.6030804e-05 -5.6544978e-05 -17.841275 0 Loop time of 1.38491 on 1 procs for 810 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8405533168 -17.8412748963 -17.8412748963 Force two-norm initial, final = 0.144462 3.71517e-07 Force max component initial, final = 0.139547 2.61932e-07 Final line search alpha, max atom move = 1 2.61932e-07 Iterations, force evaluations = 810 1617 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2951 | 1.2951 | 1.2951 | 0.0 | 93.51 Neigh | 0.016885 | 0.016885 | 0.016885 | 0.0 | 1.22 Comm | 0.018063 | 0.018063 | 0.018063 | 0.0 | 1.30 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00071406 | 0.00071406 | 0.00071406 | 0.0 | 0.05 Other | | 0.05403 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 540153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540153 -17.831592 -17.831592 11.093559 -4.865986 4.3255186 33.821143 -17.831592 0 540200 -17.832285 -17.832285 0.13723846 -0.17609465 0.90445123 -0.31664119 -17.832285 0 540300 -17.832339 -17.832339 0.56489602 0.80072338 0.49334044 0.40062424 -17.832339 0 540400 -17.832342 -17.832342 0.022637905 0.0049260906 0.043950669 0.019036955 -17.832342 0 540500 -17.832342 -17.832342 -0.02741428 -0.025938088 -0.0013443157 -0.054960435 -17.832342 0 540600 -17.832342 -17.832342 0.0010654264 -0.0067944596 -0.0062439397 0.016234679 -17.832342 0 540700 -17.832342 -17.832342 0.00040356836 0.0010640735 0.0010568633 -0.0009102317 -17.832342 0 540800 -17.832342 -17.832342 -0.0031461558 -0.0070422143 0.00099194478 -0.0033881977 -17.832342 0 540852 -17.832342 -17.832342 -0.00016771642 -0.00023971641 -8.372943e-05 -0.00017970343 -17.832342 0 Loop time of 1.24225 on 1 procs for 699 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8315924796 -17.832341914 -17.832341914 Force two-norm initial, final = 0.148782 1.63504e-06 Force max component initial, final = 0.143701 1.019e-06 Final line search alpha, max atom move = 1 1.019e-06 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1589 | 1.1589 | 1.1589 | 0.0 | 93.29 Neigh | 0.019258 | 0.019258 | 0.019258 | 0.0 | 1.55 Comm | 0.016049 | 0.016049 | 0.016049 | 0.0 | 1.29 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00065947 | 0.00065947 | 0.00065947 | 0.0 | 0.05 Other | | 0.04725 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 540852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540852 -17.823377 -17.823377 10.716327 -4.3750652 4.6673122 31.856734 -17.823377 0 540900 -17.824001 -17.824001 -0.13028731 0.30432492 -0.53019252 -0.16499434 -17.824001 0 541000 -17.824033 -17.824033 0.052211695 -0.040352829 -0.11927395 0.31626186 -17.824033 0 541100 -17.824035 -17.824035 0.05109313 0.14248869 0.011298738 -0.00050803894 -17.824035 0 541200 -17.824035 -17.824035 -0.046919279 -0.076261378 -0.1170203 0.052523844 -17.824035 0 541300 -17.824035 -17.824035 0.011913432 -0.01516363 -0.0037089943 0.054612921 -17.824035 0 541400 -17.824035 -17.824035 0.032778005 0.027845475 0.019114953 0.051373587 -17.824035 0 541500 -17.824035 -17.824035 0.0037314437 -0.0098509426 -0.022097481 0.043142755 -17.824035 0 541600 -17.824035 -17.824035 -0.011648823 -0.0097307871 -0.014195019 -0.011020662 -17.824035 0 541700 -17.824035 -17.824035 0.0014301075 0.0018991325 0.00024945889 0.0021417313 -17.824035 0 541800 -17.824035 -17.824035 -0.00021396267 -0.0020631228 0.0026553795 -0.0012341447 -17.824035 0 541900 -17.824035 -17.824035 -0.00018378995 -1.4664931e-06 -0.0003765382 -0.00017336516 -17.824035 0 541912 -17.824035 -17.824035 2.07403e-07 -6.9095941e-06 7.63458e-06 -1.0277693e-07 -17.824035 0 Loop time of 1.95969 on 1 procs for 1060 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8233765982 -17.8240354771 -17.8240354771 Force two-norm initial, final = 0.140354 2.1698e-07 Force max component initial, final = 0.135402 4.43268e-08 Final line search alpha, max atom move = 0.5 2.21634e-08 Iterations, force evaluations = 1060 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8343 | 1.8343 | 1.8343 | 0.0 | 93.60 Neigh | 0.024203 | 0.024203 | 0.024203 | 0.0 | 1.24 Comm | 0.024827 | 0.024827 | 0.024827 | 0.0 | 1.27 Output | 0.00020671 | 0.00020671 | 0.00020671 | 0.0 | 0.01 Modify | 0.0010235 | 0.0010235 | 0.0010235 | 0.0 | 0.05 Other | | 0.07511 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 541912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541912 -17.816339 -17.816339 8.5436828 -4.4381905 2.595989 27.47325 -17.816339 0 542000 -17.816822 -17.816822 0.33631668 0.61086349 0.33455182 0.06353472 -17.816822 0 542100 -17.81683 -17.81683 -0.0094041821 0.0037775857 -0.022618783 -0.0093713493 -17.81683 0 542200 -17.81683 -17.81683 0.0056270121 0.0055343388 0.0051916707 0.0061550269 -17.81683 0 542300 -17.81683 -17.81683 0.0071093037 0.00029147856 0.012334424 0.0087020085 -17.81683 0 542400 -17.81683 -17.81683 -0.00088613932 0.0019853249 -0.0036850584 -0.00095868448 -17.81683 0 542500 -17.81683 -17.81683 -2.0723383e-05 -6.113744e-05 -1.9297991e-05 1.8265282e-05 -17.81683 0 542552 -17.81683 -17.81683 -7.4683044e-06 1.1653546e-05 -3.2508176e-05 -1.5502831e-06 -17.81683 0 Loop time of 1.56026 on 1 procs for 640 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 = -17.8163392226 -17.8168298658 -17.8168298658 Force two-norm initial, final = 0.120746 1.56621e-07 Force max component initial, final = 0.116813 1.38258e-07 Final line search alpha, max atom move = 1 1.38258e-07 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.443 | 1.443 | 1.443 | 0.0 | 92.48 Neigh | 0.020026 | 0.020026 | 0.020026 | 0.0 | 1.28 Comm | 0.015854 | 0.015854 | 0.015854 | 0.0 | 1.02 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.04 Other | | 0.08063 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 542552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542552 -17.810671 -17.810671 7.5341527 -2.9770246 2.9308319 22.648651 -17.810671 0 542600 -17.810985 -17.810985 -0.3535628 0.045546036 -0.4964261 -0.60980833 -17.810985 0 542700 -17.811004 -17.811004 -0.5719503 0.069155391 -0.83162024 -0.95338606 -17.811004 0 542800 -17.811007 -17.811007 -0.028641576 0.17501004 -0.17319579 -0.087738975 -17.811007 0 542900 -17.811007 -17.811007 -0.034571478 -0.063353354 0.00021005004 -0.040571129 -17.811007 0 543000 -17.811007 -17.811007 -0.0021645694 -0.00060834161 -0.0052586069 -0.00062675973 -17.811007 0 543100 -17.811007 -17.811007 -0.0030742253 -0.0064935854 -0.002529536 -0.00019955454 -17.811007 0 543200 -17.811007 -17.811007 -0.00061649702 0.0021586915 -0.0017931752 -0.0022150074 -17.811007 0 543300 -17.811007 -17.811007 1.0331607e-05 3.9512805e-07 1.3871937e-05 1.6727758e-05 -17.811007 0 543400 -17.811007 -17.811007 -4.3392803e-05 -9.1964887e-05 -9.3588424e-05 5.5374901e-05 -17.811007 0 543485 -17.811007 -17.811007 1.1750072e-05 4.2678177e-05 4.6138494e-05 -5.3566454e-05 -17.811007 0 Loop time of 2.7813 on 1 procs for 933 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 = -17.8106712743 -17.8110073683 -17.8110073683 Force two-norm initial, final = 0.0994971 3.51951e-07 Force max component initial, final = 0.0963297 2.27829e-07 Final line search alpha, max atom move = 1 2.27829e-07 Iterations, force evaluations = 933 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6091 | 2.6091 | 2.6091 | 0.0 | 93.81 Neigh | 0.0114 | 0.0114 | 0.0114 | 0.0 | 0.41 Comm | 0.055725 | 0.055725 | 0.055725 | 0.0 | 2.00 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00095105 | 0.00095105 | 0.00095105 | 0.0 | 0.03 Other | | 0.104 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 543485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543485 -17.806452 -17.806452 6.0150989 -1.6599561 1.7474026 17.95785 -17.806452 0 543500 -17.806615 -17.806615 -1.1916751 2.3694479 1.1963241 -7.1407973 -17.806615 0 543600 -17.806655 -17.806655 0.21558786 0.2181908 0.18041972 0.24815307 -17.806655 0 543700 -17.806655 -17.806655 0.047314968 0.033088545 0.041626319 0.06723004 -17.806655 0 543800 -17.806655 -17.806655 -0.0028460242 -0.0055663501 -0.0026778453 -0.00029387732 -17.806655 0 543900 -17.806655 -17.806655 0.00074583252 0.0002805794 0.0018176527 0.00013926547 -17.806655 0 544000 -17.806655 -17.806655 2.7917575e-05 2.1540577e-05 4.0976458e-05 2.1235689e-05 -17.806655 0 544034 -17.806655 -17.806655 1.1633206e-05 1.1106309e-05 8.7541319e-06 1.5039176e-05 -17.806655 0 Loop time of 1.48901 on 1 procs for 549 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 = -17.8064520845 -17.8066554675 -17.8066554675 Force two-norm initial, final = 0.0781971 8.81316e-08 Force max component initial, final = 0.0763995 6.39825e-08 Final line search alpha, max atom move = 1 6.39825e-08 Iterations, force evaluations = 549 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3643 | 1.3643 | 1.3643 | 0.0 | 91.62 Neigh | 0.013509 | 0.013509 | 0.013509 | 0.0 | 0.91 Comm | 0.015116 | 0.015116 | 0.015116 | 0.0 | 1.02 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.04 Other | | 0.09537 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544034 -17.803655 -17.803655 2.9800313 -2.0541151 0.81135198 10.182857 -17.803655 0 544100 -17.803733 -17.803733 -0.0320589 -0.03406156 -0.020681858 -0.041433283 -17.803733 0 544200 -17.803734 -17.803734 0.015901606 0.023158635 0.025768333 -0.0012221497 -17.803734 0 544300 -17.803734 -17.803734 0.0064057284 0.00027597046 0.0022222344 0.01671898 -17.803734 0 544400 -17.803734 -17.803734 -0.0052262909 -0.0040343122 -0.012732195 0.0010876347 -17.803734 0 544500 -17.803734 -17.803734 -0.00021016783 -0.00038010711 -8.8298999e-05 -0.00016209739 -17.803734 0 544600 -17.803734 -17.803734 -0.0011237 -0.0010515437 -0.00041868261 -0.0019008735 -17.803734 0 544649 -17.803734 -17.803734 -3.0124943e-05 -5.1653317e-05 -6.9535037e-05 3.0813524e-05 -17.803734 0 Loop time of 1.8874 on 1 procs for 615 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 = -17.8036550097 -17.8037344173 -17.8037344173 Force two-norm initial, final = 0.0451211 4.60927e-07 Force max component initial, final = 0.0433315 2.95932e-07 Final line search alpha, max atom move = 1 2.95932e-07 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8064 | 1.8064 | 1.8064 | 0.0 | 95.71 Neigh | 0.0073888 | 0.0073888 | 0.0073888 | 0.0 | 0.39 Comm | 0.01682 | 0.01682 | 0.01682 | 0.0 | 0.89 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.04 Other | | 0.05601 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 544649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544649 -17.802293 -17.802293 1.8239436 -1.1562783 1.1015546 5.5265546 -17.802293 0 544700 -17.802312 -17.802312 0.40775088 -0.18329398 0.42257557 0.98397105 -17.802312 0 544800 -17.802314 -17.802314 -0.082287056 -0.041780224 -0.099802942 -0.105278 -17.802314 0 544900 -17.802314 -17.802314 -0.00081168761 0.09151616 -0.021050048 -0.072901175 -17.802314 0 545000 -17.802314 -17.802314 0.0059269313 0.0088806607 0.012511827 -0.0036116935 -17.802314 0 545100 -17.802314 -17.802314 0.00097693751 -0.00020956204 0.0036533824 -0.00051300783 -17.802314 0 545200 -17.802314 -17.802314 0.00078955132 0.00016058282 0.0012429484 0.00096512277 -17.802314 0 545300 -17.802314 -17.802314 -0.00045245496 -0.0003471882 -0.0016338314 0.00062365471 -17.802314 0 545339 -17.802314 -17.802314 0.00032817947 0.00065349717 -0.00017067491 0.00050171616 -17.802314 0 Loop time of 2.63886 on 1 procs for 690 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 = -17.8022931741 -17.8023140918 -17.8023140918 Force two-norm initial, final = 0.0248425 3.96587e-06 Force max component initial, final = 0.0235206 2.78147e-06 Final line search alpha, max atom move = 1 2.78147e-06 Iterations, force evaluations = 690 1379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4966 | 2.4966 | 2.4966 | 0.0 | 94.61 Neigh | 0.0051472 | 0.0051472 | 0.0051472 | 0.0 | 0.20 Comm | 0.016009 | 0.016009 | 0.016009 | 0.0 | 0.61 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.016437 | 0.016437 | 0.016437 | 0.0 | 0.62 Other | | 0.1046 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 545339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545339 -17.802327 -17.802327 -0.015333759 0.039852868 -0.022901333 -0.062952812 -17.802327 0 545400 -17.802327 -17.802327 0.00019893916 0.00065999058 -0.0001158175 5.2644397e-05 -17.802327 0 545500 -17.802327 -17.802327 3.8624914e-05 -0.00023089527 0.00062701794 -0.00028024793 -17.802327 0 545542 -17.802327 -17.802327 6.6818275e-05 0.00020354338 -8.3789937e-05 8.070138e-05 -17.802327 0 Loop time of 0.753665 on 1 procs for 203 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 = -17.8023265477 -17.8023265503 -17.8023265503 Force two-norm initial, final = 0.000334236 1.01753e-06 Force max component initial, final = 0.00026794 8.66322e-07 Final line search alpha, max atom move = 1 8.66322e-07 Iterations, force evaluations = 203 405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69396 | 0.69396 | 0.69396 | 0.0 | 92.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046232 | 0.0046232 | 0.0046232 | 0.0 | 0.61 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.03 Other | | 0.05483 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 545542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 545542 -17.803736 -17.803736 -1.8009508 0.77985611 -0.68887384 -5.4938346 -17.803736 0 545600 -17.803757 -17.803757 0.019406555 -0.031188983 0.065481614 0.023927033 -17.803757 0 545700 -17.803757 -17.803757 -0.0026420317 -0.025687553 -0.019261383 0.037022841 -17.803757 0 545800 -17.803757 -17.803757 -0.019555209 -0.020361951 -0.022517822 -0.015785853 -17.803757 0 545900 -17.803757 -17.803757 2.0631962e-05 0.00025424456 -0.0010826927 0.00089034405 -17.803757 0 546000 -17.803757 -17.803757 5.5405252e-05 0.00021473651 0.00036845871 -0.00041697947 -17.803757 0 546100 -17.803757 -17.803757 -1.6773844e-06 9.2359632e-06 2.8374739e-05 -4.2642856e-05 -17.803757 0 546200 -17.803757 -17.803757 -5.7370922e-06 1.0306664e-05 -7.6602328e-07 -2.6751917e-05 -17.803757 0 546228 -17.803757 -17.803757 1.7357851e-05 3.145763e-07 -5.4391364e-06 5.7198112e-05 -17.803757 0 Loop time of 2.30422 on 1 procs for 686 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8037359835 -17.8037572962 -17.8037572962 Force two-norm initial, final = 0.0241616 2.46688e-07 Force max component initial, final = 0.0233829 2.43447e-07 Final line search alpha, max atom move = 1 2.43447e-07 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1624 | 2.1624 | 2.1624 | 0.0 | 93.85 Neigh | 0.019655 | 0.019655 | 0.019655 | 0.0 | 0.85 Comm | 0.017046 | 0.017046 | 0.017046 | 0.0 | 0.74 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.03 Other | | 0.1043 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546228 -17.806525 -17.806525 -3.5298867 1.487385 -1.3418061 -10.735239 -17.806525 0 546300 -17.806603 -17.806603 -0.30667596 -0.4382766 -0.24737453 -0.23437676 -17.806603 0 546400 -17.806606 -17.806606 0.0091467007 0.026046721 -0.28175656 0.28314994 -17.806606 0 546500 -17.806607 -17.806607 -0.060600718 0.015215905 -0.17983045 -0.01718761 -17.806607 0 546600 -17.806607 -17.806607 0.039721068 0.016998275 0.062123743 0.040041185 -17.806607 0 546700 -17.806608 -17.806608 -0.002916919 -0.010676008 -0.013444504 0.015369755 -17.806608 0 546800 -17.806608 -17.806608 -0.0040485734 -0.0008921801 -0.00014923583 -0.011104304 -17.806608 0 546900 -17.806608 -17.806608 0.0080725078 0.012840179 0.010187894 0.0011894498 -17.806608 0 547000 -17.806608 -17.806608 0.00062945169 0.00050702444 0.00046793262 0.000913398 -17.806608 0 547028 -17.806608 -17.806608 6.9120726e-05 -0.00013475634 1.2182611e-05 0.00032993591 -17.806608 0 Loop time of 2.04267 on 1 procs for 800 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 = -17.8065245277 -17.8066075901 -17.8066075901 Force two-norm initial, final = 0.0471904 2.07262e-06 Force max component initial, final = 0.0456882 1.40419e-06 Final line search alpha, max atom move = 1 1.40419e-06 Iterations, force evaluations = 800 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9304 | 1.9304 | 1.9304 | 0.0 | 94.50 Neigh | 0.0048571 | 0.0048571 | 0.0048571 | 0.0 | 0.24 Comm | 0.02018 | 0.02018 | 0.02018 | 0.0 | 0.99 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.04 Other | | 0.08629 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 547028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547028 -17.81069 -17.81069 -5.1854587 2.1545352 -1.9874722 -15.723439 -17.81069 0 547100 -17.810869 -17.810869 0.24864921 1.322779 -1.0012269 0.42439553 -17.810869 0 547200 -17.810871 -17.810871 -0.015413599 -0.083637707 -0.080986049 0.11838296 -17.810871 0 547300 -17.810871 -17.810871 -0.015564401 -0.0050373507 -0.032111377 -0.0095444755 -17.810871 0 547400 -17.810871 -17.810871 -0.0025798581 -0.0031669812 0.0032341103 -0.0078067035 -17.810871 0 547500 -17.810871 -17.810871 0.0016214724 -0.0019391888 -0.0010022076 0.0078058135 -17.810871 0 547600 -17.810871 -17.810871 -0.00038864733 -0.00034131496 -0.00035857993 -0.00046604712 -17.810871 0 547700 -17.810871 -17.810871 3.5810886e-05 3.614556e-05 4.1891255e-05 2.9395842e-05 -17.810871 0 547708 -17.810871 -17.810871 -1.2221357e-05 1.5293992e-05 4.8022424e-06 -5.6760306e-05 -17.810871 0 Loop time of 1.59822 on 1 procs for 680 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 = -17.8106895747 -17.8108714694 -17.8108714694 Force two-norm initial, final = 0.0691146 2.87097e-07 Force max component initial, final = 0.0669084 2.41536e-07 Final line search alpha, max atom move = 1 2.41536e-07 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4959 | 1.4959 | 1.4959 | 0.0 | 93.60 Neigh | 0.011287 | 0.011287 | 0.011287 | 0.0 | 0.71 Comm | 0.016865 | 0.016865 | 0.016865 | 0.0 | 1.06 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.04 Other | | 0.07332 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 547708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 547708 -17.816234 -17.816234 -6.3711672 3.6028999 -3.2849074 -19.431494 -17.816234 0 547800 -17.816532 -17.816532 -0.29824489 0.052361472 -0.82842812 -0.11866804 -17.816532 0 547900 -17.816534 -17.816534 0.087185193 0.09285502 0.12365273 0.045047832 -17.816534 0 548000 -17.816534 -17.816534 -0.0011381301 -0.0051106858 -0.0081312106 0.0098275062 -17.816534 0 548100 -17.816534 -17.816534 -0.0018080316 -0.0015063347 -0.0028954433 -0.0010223166 -17.816534 0 548200 -17.816534 -17.816534 -3.2617017e-05 -8.6656749e-06 -0.00013713244 4.7947064e-05 -17.816534 0 548300 -17.816534 -17.816534 7.195121e-05 4.7328524e-05 0.00016350939 5.0157185e-06 -17.816534 0 548400 -17.816534 -17.816534 -4.6262629e-06 3.949431e-06 -6.8846714e-06 -1.0943548e-05 -17.816534 0 548415 -17.816534 -17.816534 1.7785629e-06 1.7007632e-06 1.856494e-06 1.7784316e-06 -17.816534 0 Loop time of 1.78225 on 1 procs for 707 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 = -17.8162341535 -17.8165336516 -17.8165336516 Force two-norm initial, final = 0.0866388 1.46635e-08 Force max component initial, final = 0.0826708 7.89676e-09 Final line search alpha, max atom move = 1 7.89676e-09 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7043 | 1.7043 | 1.7043 | 0.0 | 95.63 Neigh | 0.008589 | 0.008589 | 0.008589 | 0.0 | 0.48 Comm | 0.017152 | 0.017152 | 0.017152 | 0.0 | 0.96 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.04 Other | | 0.05136 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 548415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548415 -17.823172 -17.823172 -7.7987847 3.9395286 -3.0335977 -24.302285 -17.823172 0 548500 -17.823618 -17.823618 -0.36896796 -0.48741263 0.049911018 -0.66940228 -17.823618 0 548600 -17.823622 -17.823622 -0.031374653 0.085139254 -0.13545895 -0.043804258 -17.823622 0 548700 -17.823623 -17.823623 0.021963677 0.13587958 -0.25861249 0.18862395 -17.823623 0 548800 -17.823625 -17.823625 -0.29478217 -0.47541696 -0.39448148 -0.014448062 -17.823625 0 548900 -17.823625 -17.823625 -0.00030602073 0.0034697043 -0.0010337685 -0.0033539981 -17.823625 0 549000 -17.823625 -17.823625 0.00017036833 0.0021625904 -0.0012388823 -0.00041260315 -17.823625 0 549100 -17.823625 -17.823625 -8.7587171e-05 0.00067493546 -0.0010231555 8.5458552e-05 -17.823625 0 549200 -17.823625 -17.823625 9.8671974e-05 0.00010936342 0.00024600193 -5.9349431e-05 -17.823625 0 549256 -17.823625 -17.823625 1.7343781e-05 2.4369058e-05 -7.4072842e-05 0.00010173513 -17.823625 0 Loop time of 2.24309 on 1 procs for 841 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 = -17.8231721923 -17.8236254202 -17.8236254202 Force two-norm initial, final = 0.107165 5.70303e-07 Force max component initial, final = 0.103367 4.32733e-07 Final line search alpha, max atom move = 1 4.32733e-07 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1089 | 2.1089 | 2.1089 | 0.0 | 94.02 Neigh | 0.033077 | 0.033077 | 0.033077 | 0.0 | 1.47 Comm | 0.021623 | 0.021623 | 0.021623 | 0.0 | 0.96 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.04 Other | | 0.07847 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 549256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549256 -17.831199 -17.831199 -9.2421061 3.7381496 -3.9415585 -27.522909 -17.831199 0 549300 -17.831784 -17.831784 0.25000527 0.35286283 0.16623404 0.23091894 -17.831784 0 549400 -17.831813 -17.831813 -0.0022459282 0.05574565 0.020869326 -0.083352761 -17.831813 0 549500 -17.831813 -17.831813 0.002619761 -0.019746551 0.067612237 -0.040006403 -17.831813 0 549600 -17.831813 -17.831813 -0.055426636 -0.040862843 -0.078306253 -0.047110813 -17.831813 0 549700 -17.831813 -17.831813 0.006832552 0.0068910438 0.024526516 -0.010919904 -17.831813 0 549800 -17.831813 -17.831813 -0.011301909 -0.011364845 0.0088615306 -0.031402414 -17.831813 0 549900 -17.831813 -17.831813 -0.0053898086 -2.1712456e-05 -0.00069974722 -0.015447966 -17.831813 0 550000 -17.831813 -17.831813 4.8394729e-05 0.00011799959 5.0939364e-05 -2.3754771e-05 -17.831813 0 550100 -17.831813 -17.831813 5.5887347e-05 -3.5865083e-05 0.00014653193 5.6995197e-05 -17.831813 0 550200 -17.831813 -17.831813 9.975728e-06 8.8978567e-06 -1.7920035e-06 2.2821331e-05 -17.831813 0 550300 -17.831813 -17.831813 1.0372833e-06 2.4880669e-06 8.332481e-07 -2.0946497e-07 -17.831813 0 550313 -17.831813 -17.831813 3.1827675e-10 -9.2407678e-10 1.5184479e-09 3.6045914e-10 -17.831813 0 Loop time of 3.58999 on 1 procs for 1057 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8311988649 -17.8318130351 -17.8318130351 Force two-norm initial, final = 0.121201 1.3385e-09 Force max component initial, final = 0.11703 3.54862e-10 Final line search alpha, max atom move = 0.5 1.77431e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2937 | 3.2937 | 3.2937 | 0.0 | 91.75 Neigh | 0.01761 | 0.01761 | 0.01761 | 0.0 | 0.49 Comm | 0.075108 | 0.075108 | 0.075108 | 0.0 | 2.09 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.01 Modify | 0.0011733 | 0.0011733 | 0.0011733 | 0.0 | 0.03 Other | | 0.2021 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 550313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550313 -17.840063 -17.840063 -9.5225303 4.1102637 -3.4947729 -29.183082 -17.840063 0 550400 -17.840733 -17.840733 0.35443828 0.34985994 0.26912298 0.44433191 -17.840733 0 550500 -17.840738 -17.840738 -0.056778209 0.063946716 -0.21572213 -0.018559211 -17.840738 0 550600 -17.840739 -17.840739 0.010344465 0.011056568 0.030677173 -0.010700348 -17.840739 0 550700 -17.840739 -17.840739 0.022285188 0.040726593 -0.023597637 0.049726607 -17.840739 0 550800 -17.840739 -17.840739 -0.0020372095 -0.0081407078 -0.001905863 0.0039349423 -17.840739 0 550900 -17.840739 -17.840739 0.0024799285 0.0012569201 0.0029092699 0.0032735956 -17.840739 0 551000 -17.840739 -17.840739 0.00022070994 0.0027192257 -0.00028627539 -0.0017708205 -17.840739 0 551100 -17.840739 -17.840739 -0.00021805344 -0.00062316399 1.7118027e-05 -4.8114373e-05 -17.840739 0 551171 -17.840739 -17.840739 -1.0776453e-05 -2.1356271e-06 -2.4411905e-05 -5.7818277e-06 -17.840739 0 Loop time of 2.20558 on 1 procs for 858 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 = -17.8400627761 -17.8407386086 -17.8407386086 Force two-norm initial, final = 0.128208 1.07497e-07 Force max component initial, final = 0.124039 1.03728e-07 Final line search alpha, max atom move = 1 1.03728e-07 Iterations, force evaluations = 858 1715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0528 | 2.0528 | 2.0528 | 0.0 | 93.07 Neigh | 0.021355 | 0.021355 | 0.021355 | 0.0 | 0.97 Comm | 0.021513 | 0.021513 | 0.021513 | 0.0 | 0.98 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.00085926 | 0.00085926 | 0.00085926 | 0.0 | 0.04 Other | | 0.1089 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 49 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 : 551171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551171 -17.848847 -17.848847 -9.9904521 3.3392038 -4.7865973 -28.523963 -17.848847 0 551200 -17.849438 -17.849438 -0.595874 1.0238197 -0.93253912 -1.8789026 -17.849438 0 551300 -17.849498 -17.849498 0.31875041 0.34008935 0.04945844 0.56670343 -17.849498 0 551400 -17.8495 -17.8495 0.21668174 0.29893219 0.30988053 0.041232504 -17.8495 0 551500 -17.849501 -17.849501 0.14406844 0.1564007 0.078804632 0.19699998 -17.849501 0 551600 -17.849502 -17.849502 -0.072888854 -0.081880969 -0.090508152 -0.046277439 -17.849502 0 551700 -17.849502 -17.849502 0.015886067 0.020704021 -0.036790279 0.06374446 -17.849502 0 551800 -17.849502 -17.849502 -0.017282338 0.012338268 -0.030076288 -0.034108994 -17.849502 0 551900 -17.849502 -17.849502 0.016132936 0.014137201 0.0093682541 0.024893352 -17.849502 0 551946 -17.849502 -17.849502 -0.00040123354 -0.0005536998 0.00048223359 -0.0011322344 -17.849502 0 Loop time of 2.09186 on 1 procs for 775 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 = -17.8488471554 -17.8495022974 -17.8495022974 Force two-norm initial, final = 0.125764 7.73258e-06 Force max component initial, final = 0.121194 4.81095e-06 Final line search alpha, max atom move = 1 4.81095e-06 Iterations, force evaluations = 775 1549 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9709 | 1.9709 | 1.9709 | 0.0 | 94.22 Neigh | 0.014233 | 0.014233 | 0.014233 | 0.0 | 0.68 Comm | 0.019323 | 0.019323 | 0.019323 | 0.0 | 0.92 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.04 Other | | 0.0865 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 38 Dangerous builds = 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 : 551946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551946 -17.856398 -17.856398 -8.0716654 4.360508 -4.767737 -23.807767 -17.856398 0 552000 -17.856844 -17.856844 0.94514008 0.42039629 -0.45318813 2.8682121 -17.856844 0 552100 -17.856857 -17.856857 0.033063205 0.19060041 -0.29748404 0.20607324 -17.856857 0 552200 -17.856857 -17.856857 -0.00020346123 -0.051335411 -0.033831449 0.084556477 -17.856857 0 552300 -17.856857 -17.856857 -0.0091498828 -0.010549735 -0.0071369856 -0.0097629275 -17.856857 0 552400 -17.856857 -17.856857 0.0085348334 -0.027620753 0.02753973 0.025685523 -17.856857 0 552500 -17.856857 -17.856857 -0.0085123768 -0.0072286579 -0.0057989206 -0.012509552 -17.856857 0 552600 -17.856857 -17.856857 0.0036487698 0.005609267 0.0019015195 0.0034355229 -17.856857 0 552700 -17.856857 -17.856857 -0.00050227703 -0.0015545267 -0.0016618117 0.0017095073 -17.856857 0 552710 -17.856857 -17.856857 -0.00016182469 -9.5079997e-05 -0.00020562129 -0.00018477279 -17.856857 0 Loop time of 2.02681 on 1 procs for 764 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 = -17.8563982047 -17.8568574565 -17.8568574565 Force two-norm initial, final = 0.106508 1.89119e-06 Force max component initial, final = 0.10112 8.73186e-07 Final line search alpha, max atom move = 1 8.73186e-07 Iterations, force evaluations = 764 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9177 | 1.9177 | 1.9177 | 0.0 | 94.62 Neigh | 0.018785 | 0.018785 | 0.018785 | 0.0 | 0.93 Comm | 0.018644 | 0.018644 | 0.018644 | 0.0 | 0.92 Output | 0.00014353 | 0.00014353 | 0.00014353 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.04 Other | | 0.07082 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 50 Dangerous builds = 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 : 552710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552710 -17.86103 -17.86103 -4.8349013 4.1954547 -4.2600796 -14.440079 -17.86103 0 552800 -17.861195 -17.861195 0.041591751 0.68295921 -0.48408628 -0.074097678 -17.861195 0 552900 -17.861199 -17.861199 -0.019780085 0.16664137 -0.21783277 -0.0081488554 -17.861199 0 553000 -17.8612 -17.8612 -0.076624676 0.010615578 -0.005533402 -0.2349562 -17.8612 0 553100 -17.8612 -17.8612 0.013601641 -0.0033840998 0.0081916157 0.035997408 -17.8612 0 553200 -17.8612 -17.8612 -0.0056194324 -0.029213645 -0.0023420585 0.014697407 -17.8612 0 553300 -17.8612 -17.8612 -0.0063250996 -0.0077655175 -0.006342463 -0.0048673182 -17.8612 0 553400 -17.8612 -17.8612 0.00015493318 7.3424754e-05 0.00024760456 0.00014377024 -17.8612 0 553416 -17.8612 -17.8612 -2.2695501e-07 2.1005513e-06 4.5580139e-06 -7.3394303e-06 -17.8612 0 Loop time of 2.41106 on 1 procs for 706 steps with 116 atoms 58.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8610304234 -17.861200029 -17.861200029 Force two-norm initial, final = 0.0673906 3.71951e-07 Force max component initial, final = 0.0613149 1.04659e-07 Final line search alpha, max atom move = 0.5 5.23293e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2681 | 2.2681 | 2.2681 | 0.0 | 94.07 Neigh | 0.010417 | 0.010417 | 0.010417 | 0.0 | 0.43 Comm | 0.049948 | 0.049948 | 0.049948 | 0.0 | 2.07 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.03 Other | | 0.08179 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 553416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553416 -17.861329 -17.861329 0.72989392 4.8548462 -3.1936916 0.52852716 -17.861329 0 553500 -17.861331 -17.861331 -0.0015832575 0.001466396 -0.005239279 -0.00097688956 -17.861331 0 553600 -17.861331 -17.861331 -0.0040283319 -0.008594066 0.0020321948 -0.0055231246 -17.861331 0 553700 -17.861331 -17.861331 1.3000603e-06 8.6805949e-06 4.1545589e-06 -8.9349728e-06 -17.861331 0 553761 -17.861331 -17.861331 9.6663453e-07 3.41435e-06 1.6342378e-05 -1.6856824e-05 -17.861331 0 Loop time of 1.38293 on 1 procs for 345 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 = -17.8613290371 -17.8613306746 -17.8613306746 Force two-norm initial, final = 0.0247736 1.01283e-07 Force max component initial, final = 0.0206107 7.1565e-08 Final line search alpha, max atom move = 1 7.1565e-08 Iterations, force evaluations = 345 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3039 | 1.3039 | 1.3039 | 0.0 | 94.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023719 | 0.023719 | 0.023719 | 0.0 | 1.72 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.03 Other | | 0.0549 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553761 -17.856588 -17.856588 5.2722809 1.7602697 -1.8352713 15.891844 -17.856588 0 553800 -17.856755 -17.856755 -1.1362838 0.22429044 -2.9128913 -0.72025051 -17.856755 0 553900 -17.856771 -17.856771 0.049423034 -0.0070461598 0.12853275 0.02678251 -17.856771 0 554000 -17.856771 -17.856771 0.038403893 -0.014687947 0.090865254 0.039034372 -17.856771 0 554100 -17.856772 -17.856772 0.022132457 -0.022854983 0.041760616 0.047491739 -17.856772 0 554200 -17.856772 -17.856772 -0.0012199247 0.0022180221 -0.0012819545 -0.0045958415 -17.856772 0 554263 -17.856772 -17.856772 -5.5830994e-05 0.00061103342 -0.0013149465 0.00053642013 -17.856772 0 Loop time of 1.94034 on 1 procs for 502 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8565880402 -17.8567717504 -17.8567717504 Force two-norm initial, final = 0.0695473 6.57056e-06 Force max component initial, final = 0.0674684 5.58363e-06 Final line search alpha, max atom move = 1 5.58363e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8575 | 1.8575 | 1.8575 | 0.0 | 95.73 Neigh | 0.01693 | 0.01693 | 0.01693 | 0.0 | 0.87 Comm | 0.012726 | 0.012726 | 0.012726 | 0.0 | 0.66 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.03 Other | | 0.05255 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 554263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554263 -17.847684 -17.847684 9.9541809 1.1741127 -1.2810747 29.969505 -17.847684 0 554300 -17.848266 -17.848266 2.0613163 4.4966486 -0.084623639 1.7719241 -17.848266 0 554400 -17.84832 -17.84832 0.17147662 0.30004991 0.26847664 -0.054096675 -17.84832 0 554500 -17.84832 -17.84832 -0.0065042478 -0.0034934004 0.0006078742 -0.016627217 -17.84832 0 554600 -17.84832 -17.84832 0.020029641 0.011935251 0.0042717459 0.043881927 -17.84832 0 554700 -17.84832 -17.84832 -0.0030493504 -0.0024765407 -0.0022787688 -0.0043927415 -17.84832 0 554800 -17.84832 -17.84832 0.0023217768 0.0027644598 0.0015112728 0.0026895978 -17.84832 0 554900 -17.84832 -17.84832 -0.00099837435 -0.00060582261 -0.001378007 -0.0010112935 -17.84832 0 554971 -17.84832 -17.84832 -0.00021293342 -0.00021523128 -0.00021705002 -0.00020651897 -17.84832 0 Loop time of 1.76032 on 1 procs for 708 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 = -17.8476838288 -17.8483203198 -17.8483203198 Force two-norm initial, final = 0.129882 1.57652e-06 Force max component initial, final = 0.127255 9.2191e-07 Final line search alpha, max atom move = 1 9.2191e-07 Iterations, force evaluations = 708 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6551 | 1.6551 | 1.6551 | 0.0 | 94.02 Neigh | 0.018475 | 0.018475 | 0.018475 | 0.0 | 1.05 Comm | 0.030452 | 0.030452 | 0.030452 | 0.0 | 1.73 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.01 Modify | 0.00072432 | 0.00072432 | 0.00072432 | 0.0 | 0.04 Other | | 0.05541 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 44 Dangerous builds = 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 : 554971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554971 -17.836478 -17.836478 14.382927 0.81808573 1.0076064 41.323089 -17.836478 0 555000 -17.837506 -17.837506 0.16552472 -0.10144688 -0.21541018 0.81343122 -17.837506 0 555100 -17.837608 -17.837608 0.1715765 0.10545542 0.064695155 0.34457894 -17.837608 0 555200 -17.837609 -17.837609 0.1402214 0.16720338 0.16819731 0.085263515 -17.837609 0 555300 -17.837609 -17.837609 0.030075786 0.048092057 0.027376549 0.014758753 -17.837609 0 555400 -17.837609 -17.837609 0.0025705343 1.941593e-05 -0.0026696164 0.010361803 -17.837609 0 555500 -17.837609 -17.837609 -0.0023320866 -0.0038546841 -0.0039044115 0.00076283577 -17.837609 0 555600 -17.837609 -17.837609 -0.00055742124 -0.00033520103 -0.00035684893 -0.00098021375 -17.837609 0 555634 -17.837609 -17.837609 5.4021166e-05 0.00018844889 0.00013488607 -0.00016127146 -17.837609 0 Loop time of 1.92098 on 1 procs for 663 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 = -17.8364781523 -17.8376092768 -17.8376092768 Force two-norm initial, final = 0.178708 1.2732e-06 Force max component initial, final = 0.175518 8.00888e-07 Final line search alpha, max atom move = 1 8.00888e-07 Iterations, force evaluations = 663 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8126 | 1.8126 | 1.8126 | 0.0 | 94.36 Neigh | 0.021691 | 0.021691 | 0.021691 | 0.0 | 1.13 Comm | 0.033101 | 0.033101 | 0.033101 | 0.0 | 1.72 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.04 Other | | 0.0528 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 54 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 555634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555634 -17.824814 -17.824814 15.260396 -1.3008003 1.583091 45.498899 -17.824814 0 555700 -17.826075 -17.826075 -0.46418404 -0.60320859 -0.12306162 -0.66628191 -17.826075 0 555800 -17.826125 -17.826125 -0.027726221 -0.020551628 0.016845376 -0.07947241 -17.826125 0 555900 -17.826125 -17.826125 0.032739838 0.017343305 0.039329071 0.041547138 -17.826125 0 556000 -17.826125 -17.826125 -0.078015949 -0.08488166 -0.13819204 -0.010974145 -17.826125 0 556100 -17.826125 -17.826125 -0.0039783227 -0.011505233 -0.0090994249 0.0086696898 -17.826125 0 556200 -17.826125 -17.826125 -0.00016267611 3.9118931e-05 -0.00014984047 -0.00037730679 -17.826125 0 Loop time of 2.11601 on 1 procs for 566 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 = -17.8248139957 -17.8261254376 -17.8261254376 Force two-norm initial, final = 0.196867 1.94635e-06 Force max component initial, final = 0.193343 1.60322e-06 Final line search alpha, max atom move = 1 1.60322e-06 Iterations, force evaluations = 566 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9343 | 1.9343 | 1.9343 | 0.0 | 91.41 Neigh | 0.060629 | 0.060629 | 0.060629 | 0.0 | 2.87 Comm | 0.014892 | 0.014892 | 0.014892 | 0.0 | 0.70 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.03 Other | | 0.1056 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 556200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556200 -17.813684 -17.813684 15.762504 -0.84082531 2.4681535 45.660185 -17.813684 0 556300 -17.814965 -17.814965 -0.00041110007 -1.4085009 -0.24112516 1.6483927 -17.814965 0 556400 -17.814979 -17.814979 0.098631865 0.086834139 0.16522916 0.043832296 -17.814979 0 556500 -17.814979 -17.814979 0.078662008 0.036253986 0.14099749 0.058734548 -17.814979 0 556600 -17.81498 -17.81498 0.0055546355 0.00010626738 -0.0070142415 0.023571881 -17.81498 0 556700 -17.81498 -17.81498 -0.0052969226 -0.0045185496 -0.00054171288 -0.010830505 -17.81498 0 556800 -17.81498 -17.81498 0.00081190171 0.0014023802 0.00020874276 0.00082458222 -17.81498 0 556900 -17.81498 -17.81498 6.2978965e-05 2.2649435e-05 0.00010029877 6.5988694e-05 -17.81498 0 557000 -17.81498 -17.81498 4.7185957e-05 1.6863141e-05 1.3170506e-05 0.00011152422 -17.81498 0 557100 -17.81498 -17.81498 -1.0023746e-07 -6.3466957e-08 -3.9593428e-08 -1.9765198e-07 -17.81498 0 557107 -17.81498 -17.81498 -9.3736347e-07 6.2482585e-08 -4.229512e-07 -2.4516218e-06 -17.81498 0 Loop time of 2.93641 on 1 procs for 907 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 = -17.8136838893 -17.8149798123 -17.8149798123 Force two-norm initial, final = 0.197684 1.05856e-08 Force max component initial, final = 0.194122 1.04227e-08 Final line search alpha, max atom move = 1 1.04227e-08 Iterations, force evaluations = 907 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7522 | 2.7522 | 2.7522 | 0.0 | 93.73 Neigh | 0.035036 | 0.035036 | 0.035036 | 0.0 | 1.19 Comm | 0.057823 | 0.057823 | 0.057823 | 0.0 | 1.97 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.01 Modify | 0.00092196 | 0.00092196 | 0.00092196 | 0.0 | 0.03 Other | | 0.09027 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 557107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557107 -17.810712 -17.810712 5.2446951 1.2504161 -1.4496122 15.933282 -17.810712 0 557200 -17.810879 -17.810879 -0.032078509 -0.083905834 -0.17580186 0.16347217 -17.810879 0 557300 -17.810881 -17.810881 0.0061442744 0.016686294 -0.069511559 0.071258088 -17.810881 0 557400 -17.810881 -17.810881 0.0070168322 0.01059329 0.0047905029 0.0056667036 -17.810881 0 557500 -17.810881 -17.810881 0.010018661 0.018504801 0.015421742 -0.0038705588 -17.810881 0 557600 -17.810881 -17.810881 -0.0022385838 -0.0016573999 -0.00052304234 -0.004535309 -17.810881 0 557700 -17.810881 -17.810881 -0.00070466776 -0.0011833408 -0.0013560875 0.00042542507 -17.810881 0 557800 -17.810881 -17.810881 0.0012750113 0.0011184658 0.00050322923 0.0022033388 -17.810881 0 557830 -17.810881 -17.810881 5.1433383e-06 2.5979431e-05 6.2160311e-06 -1.6765447e-05 -17.810881 0 Loop time of 2.50527 on 1 procs for 723 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8107115533 -17.8108809132 -17.8108809132 Force two-norm initial, final = 0.069358 6.73497e-07 Force max component initial, final = 0.0677741 1.70312e-07 Final line search alpha, max atom move = 0.5 8.51558e-08 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4139 | 2.4139 | 2.4139 | 0.0 | 96.35 Neigh | 0.0072803 | 0.0072803 | 0.0072803 | 0.0 | 0.29 Comm | 0.017769 | 0.017769 | 0.017769 | 0.0 | 0.71 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.03 Other | | 0.0655 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 18 Dangerous builds = 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 : 557830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557830 -17.799547 -17.799547 14.331311 -2.6538557 1.7804834 43.867306 -17.799547 0 557900 -17.80066 -17.80066 0.22235721 1.0671717 0.11582407 -0.51592415 -17.80066 0 558000 -17.8007 -17.8007 -0.011707799 0.022423874 0.00038869891 -0.057935971 -17.8007 0 558100 -17.8007 -17.8007 0.020463252 0.099938024 0.051425363 -0.089973631 -17.8007 0 558200 -17.8007 -17.8007 2.1395077e-05 0.0017019379 0.0011617398 -0.0027994925 -17.8007 0 558300 -17.8007 -17.8007 0.015415624 0.023904294 0.0071426704 0.015199907 -17.8007 0 558400 -17.8007 -17.8007 0.00095466987 -0.0051616028 0.007063692 0.00096192045 -17.8007 0 558500 -17.8007 -17.8007 -0.0018086837 0.00080183049 -0.0044268922 -0.0018009893 -17.8007 0 558600 -17.8007 -17.8007 5.5874372e-05 -0.001059237 0.00060467388 0.00062218624 -17.8007 0 558617 -17.8007 -17.8007 -1.7128823e-07 3.4852282e-05 -1.7788856e-05 -1.7577291e-05 -17.8007 0 Loop time of 2.37708 on 1 procs for 787 steps with 116 atoms 68.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7995468333 -17.8006999491 -17.8006999491 Force two-norm initial, final = 0.190019 3.38796e-07 Force max component initial, final = 0.186629 1.48361e-07 Final line search alpha, max atom move = 0.5 7.41807e-08 Iterations, force evaluations = 787 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.221 | 2.221 | 2.221 | 0.0 | 93.43 Neigh | 0.045412 | 0.045412 | 0.045412 | 0.0 | 1.91 Comm | 0.020067 | 0.020067 | 0.020067 | 0.0 | 0.84 Output | 0.00020218 | 0.00020218 | 0.00020218 | 0.0 | 0.01 Modify | 0.00078559 | 0.00078559 | 0.00078559 | 0.0 | 0.03 Other | | 0.08963 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 558617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558617 -17.791081 -17.791081 12.063818 -2.634834 1.2442114 37.582075 -17.791081 0 558700 -17.79194 -17.79194 -0.96882379 -1.3046563 -0.49772263 -1.1040925 -17.79194 0 558800 -17.791951 -17.791951 0.038731255 0.049382239 0.014467853 0.052343672 -17.791951 0 558900 -17.791951 -17.791951 0.018663946 0.010739598 0.0088019803 0.036450258 -17.791951 0 559000 -17.791951 -17.791951 0.0046923944 -0.00078822808 0.00092556164 0.01393985 -17.791951 0 559100 -17.791951 -17.791951 0.012075224 0.025361117 0.0077461397 0.0031184147 -17.791951 0 559200 -17.791951 -17.791951 -0.00445999 0.0065625086 -0.0071844303 -0.012758048 -17.791951 0 559300 -17.791951 -17.791951 -0.00161679 -0.0027610177 -0.0026706419 0.00058128956 -17.791951 0 559375 -17.791951 -17.791951 -0.00067414322 0.00010105533 -0.00076148138 -0.0013620036 -17.791951 0 Loop time of 2.39559 on 1 procs for 758 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 = -17.7910813092 -17.7919513688 -17.7919513688 Force two-norm initial, final = 0.162959 7.8753e-06 Force max component initial, final = 0.159968 5.79727e-06 Final line search alpha, max atom move = 1 5.79727e-06 Iterations, force evaluations = 758 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2334 | 2.2334 | 2.2334 | 0.0 | 93.23 Neigh | 0.036609 | 0.036609 | 0.036609 | 0.0 | 1.53 Comm | 0.034779 | 0.034779 | 0.034779 | 0.0 | 1.45 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00078821 | 0.00078821 | 0.00078821 | 0.0 | 0.03 Other | | 0.08989 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 559375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559375 -17.783988 -17.783988 10.104718 -2.5295891 1.0818892 31.761854 -17.783988 0 559400 -17.784535 -17.784535 -0.37652307 0.20992159 -0.28742839 -1.0520624 -17.784535 0 559500 -17.784609 -17.784609 -0.48565712 -0.45642872 -0.79495236 -0.20559028 -17.784609 0 559600 -17.78461 -17.78461 -0.16716149 -0.19761533 -0.10225079 -0.20161834 -17.78461 0 559700 -17.784611 -17.784611 0.07974183 -0.025253155 0.096019646 0.168459 -17.784611 0 559800 -17.784614 -17.784614 0.0005335197 0.005309695 -0.0046015304 0.00089239447 -17.784614 0 559900 -17.784614 -17.784614 -1.0984193e-06 1.964351e-05 2.0987599e-05 -4.3926367e-05 -17.784614 0 559953 -17.784614 -17.784614 2.2952622e-05 4.1933469e-05 2.5884064e-05 1.0403347e-06 -17.784614 0 Loop time of 1.78472 on 1 procs for 578 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 = -17.7839879989 -17.7846137279 -17.7846137279 Force two-norm initial, final = 0.137833 2.6882e-07 Force max component initial, final = 0.135252 1.78641e-07 Final line search alpha, max atom move = 1 1.78641e-07 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6972 | 1.6972 | 1.6972 | 0.0 | 95.10 Neigh | 0.015535 | 0.015535 | 0.015535 | 0.0 | 0.87 Comm | 0.014433 | 0.014433 | 0.014433 | 0.0 | 0.81 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.03 Other | | 0.05685 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 559953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559953 -17.77829 -17.77829 7.3743932 -2.8602279 0.37711619 24.606291 -17.77829 0 560000 -17.778672 -17.778672 -0.035080099 -0.14585859 0.18487785 -0.14425955 -17.778672 0 560100 -17.778686 -17.778686 -0.076748568 -0.076404537 -0.094710446 -0.059130721 -17.778686 0 560200 -17.778686 -17.778686 0.029873105 0.04100916 0.028309241 0.020300913 -17.778686 0 560300 -17.778686 -17.778686 0.002549872 0.0019058371 0.0034348653 0.0023089136 -17.778686 0 560400 -17.778686 -17.778686 0.00099838977 0.00024167168 9.3301011e-05 0.0026601966 -17.778686 0 560500 -17.778686 -17.778686 6.962892e-06 1.0411816e-05 1.3998699e-05 -3.5218385e-06 -17.778686 0 560600 -17.778686 -17.778686 -7.792766e-09 1.9554428e-09 1.1701801e-07 -1.4235175e-07 -17.778686 0 560641 -17.778686 -17.778686 6.5830667e-07 5.5305612e-07 1.1466841e-06 2.751798e-07 -17.778686 0 Loop time of 2.02763 on 1 procs for 688 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 = -17.7782904131 -17.7786860958 -17.7786860958 Force two-norm initial, final = 0.107218 5.62547e-09 Force max component initial, final = 0.10482 4.88603e-09 Final line search alpha, max atom move = 1 4.88603e-09 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9438 | 1.9438 | 1.9438 | 0.0 | 95.87 Neigh | 0.01216 | 0.01216 | 0.01216 | 0.0 | 0.60 Comm | 0.016965 | 0.016965 | 0.016965 | 0.0 | 0.84 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.04 Other | | 0.05385 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 560641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560641 -17.773939 -17.773939 6.1916211 -1.8263706 0.65715293 19.744081 -17.773939 0 560700 -17.77418 -17.77418 -0.0078779047 -0.059482337 0.036133318 -0.00028469542 -17.77418 0 560800 -17.774186 -17.774186 -0.016400261 -0.055271227 0.087258198 -0.081187755 -17.774186 0 560900 -17.774186 -17.774186 -0.012829203 -0.0062554018 -0.096983289 0.064751082 -17.774186 0 561000 -17.774186 -17.774186 0.043690981 0.050304824 0.02835493 0.052413189 -17.774186 0 561100 -17.774187 -17.774187 -0.010137002 0.016836204 0.0090589538 -0.056306164 -17.774187 0 561200 -17.774187 -17.774187 0.023694461 0.00047156804 0.024169877 0.04644194 -17.774187 0 561300 -17.774187 -17.774187 -0.0084068514 -0.010295764 -0.0079471916 -0.0069775992 -17.774187 0 561400 -17.774187 -17.774187 -0.0001894963 0.00027896188 -0.0007236792 -0.00012377156 -17.774187 0 561489 -17.774187 -17.774187 0.00045682085 -0.0013278135 0.0014934606 0.0012048154 -17.774187 0 Loop time of 2.3974 on 1 procs for 848 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7739393366 -17.7741868153 -17.7741868153 Force two-norm initial, final = 0.0857877 1.03899e-05 Force max component initial, final = 0.0841319 6.36521e-06 Final line search alpha, max atom move = 1 6.36521e-06 Iterations, force evaluations = 848 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.258 | 2.258 | 2.258 | 0.0 | 94.19 Neigh | 0.0089319 | 0.0089319 | 0.0089319 | 0.0 | 0.37 Comm | 0.06166 | 0.06166 | 0.06166 | 0.0 | 2.57 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.04 Other | | 0.06771 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 561489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561489 -17.770896 -17.770896 4.3313401 -1.3285184 0.45427183 13.868267 -17.770896 0 561500 -17.770994 -17.770994 0.28891298 -0.96305222 1.2707993 0.55899181 -17.770994 0 561600 -17.771017 -17.771017 0.22915297 0.12895536 0.2085679 0.34993564 -17.771017 0 561700 -17.771018 -17.771018 0.12368445 0.14992678 0.18911626 0.032010318 -17.771018 0 561800 -17.771018 -17.771018 -0.17886119 -0.17628359 -0.14395089 -0.2163491 -17.771018 0 561900 -17.771019 -17.771019 -0.048097336 -0.068954458 0.0047061884 -0.080043738 -17.771019 0 562000 -17.77102 -17.77102 -0.022729795 -0.012157948 -0.02825401 -0.027777427 -17.77102 0 562100 -17.77102 -17.77102 -0.032132448 -0.02483122 -0.071970708 0.00040458318 -17.77102 0 562200 -17.77102 -17.77102 0.014069872 -0.010579492 0.082846082 -0.030056975 -17.77102 0 562300 -17.77102 -17.77102 -4.4433298e-05 -0.00011119066 -3.1000436e-05 8.8911965e-06 -17.77102 0 562400 -17.77102 -17.77102 2.3518422e-06 3.3076181e-06 1.8844981e-06 1.8634104e-06 -17.77102 0 562500 -17.77102 -17.77102 1.9048259e-08 1.3289231e-08 1.2081075e-08 3.1774471e-08 -17.77102 0 562600 -17.77102 -17.77102 1.3877539e-08 1.007786e-08 1.3292544e-08 1.8262213e-08 -17.77102 0 562700 -17.77102 -17.77102 -3.2242429e-08 -3.8234023e-08 -2.9295536e-08 -2.9197727e-08 -17.77102 0 562704 -17.77102 -17.77102 -3.3276319e-09 -6.5268175e-09 -3.8979657e-09 4.4188742e-10 -17.77102 0 Loop time of 4.12288 on 1 procs for 1215 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 = -17.7708957789 -17.7710197713 -17.7710197713 Force two-norm initial, final = 0.0602788 3.58264e-11 Force max component initial, final = 0.0591086 2.78235e-11 Final line search alpha, max atom move = 1 2.78235e-11 Iterations, force evaluations = 1215 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8812 | 3.8812 | 3.8812 | 0.0 | 94.14 Neigh | 0.0057535 | 0.0057535 | 0.0057535 | 0.0 | 0.14 Comm | 0.07965 | 0.07965 | 0.07965 | 0.0 | 1.93 Output | 0.00025654 | 0.00025654 | 0.00025654 | 0.0 | 0.01 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.03 Other | | 0.1548 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 562704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562704 -17.769102 -17.769102 2.5418934 -0.78681911 0.25352716 8.1589722 -17.769102 0 562800 -17.769145 -17.769145 0.021154434 0.024377841 0.0050915616 0.033993899 -17.769145 0 562900 -17.769146 -17.769146 -0.0015916901 -0.0013592695 -0.022497179 0.019081379 -17.769146 0 563000 -17.769146 -17.769146 -0.0021082943 -0.00022080003 -0.002160822 -0.0039432608 -17.769146 0 563100 -17.769146 -17.769146 -0.00051462703 0.00047693306 0.00014337619 -0.0021641904 -17.769146 0 563200 -17.769146 -17.769146 -0.0003061124 -0.00010509583 -6.5613978e-05 -0.00074762738 -17.769146 0 563300 -17.769146 -17.769146 -0.00041428315 -0.00036159323 -0.00061058422 -0.000270672 -17.769146 0 563342 -17.769146 -17.769146 -0.00013100051 0.00010497531 0.00017974073 -0.00067771756 -17.769146 0 Loop time of 1.86163 on 1 procs for 638 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 = -17.7691020383 -17.7691456507 -17.7691456507 Force two-norm initial, final = 0.0354657 3.05811e-06 Force max component initial, final = 0.0347808 2.88903e-06 Final line search alpha, max atom move = 1 2.88903e-06 Iterations, force evaluations = 638 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7809 | 1.7809 | 1.7809 | 0.0 | 95.66 Neigh | 0.0036662 | 0.0036662 | 0.0036662 | 0.0 | 0.20 Comm | 0.017221 | 0.017221 | 0.017221 | 0.0 | 0.93 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.04 Other | | 0.05907 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 563342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563342 -17.768534 -17.768534 0.81664417 -0.23324966 0.060847782 2.6223344 -17.768534 0 563400 -17.768538 -17.768538 0.074177663 0.13256742 0.043150052 0.046815516 -17.768538 0 563500 -17.768539 -17.768539 0.020903661 -0.017572025 0.059587865 0.020695142 -17.768539 0 563600 -17.768539 -17.768539 0.018465973 0.044677347 -0.022447607 0.033168179 -17.768539 0 563700 -17.768539 -17.768539 -7.4817425e-05 -0.0079900705 -0.007769573 0.015535191 -17.768539 0 563800 -17.768539 -17.768539 -0.00014380004 -0.00016020944 -0.00010310859 -0.00016808207 -17.768539 0 563854 -17.768539 -17.768539 2.4049665e-06 -7.0724046e-05 5.0340334e-05 2.7598611e-05 -17.768539 0 Loop time of 2.07826 on 1 procs for 512 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 = -17.7685339672 -17.7685385605 -17.7685385605 Force two-norm initial, final = 0.0113898 5.40021e-07 Force max component initial, final = 0.0111799 3.0153e-07 Final line search alpha, max atom move = 1 3.0153e-07 Iterations, force evaluations = 512 1023 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9584 | 1.9584 | 1.9584 | 0.0 | 94.23 Neigh | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.07 Comm | 0.028231 | 0.028231 | 0.028231 | 0.0 | 1.36 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00055504 | 0.00055504 | 0.00055504 | 0.0 | 0.03 Other | | 0.08939 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563854 -17.769184 -17.769184 -0.85710561 0.31063502 -0.12611648 -2.7558354 -17.769184 0 563900 -17.769189 -17.769189 0.21011519 0.283231 0.21888497 0.12822959 -17.769189 0 564000 -17.769189 -17.769189 -0.021649735 0.085647061 -0.11171374 -0.038882525 -17.769189 0 564100 -17.769189 -17.769189 -0.01557856 -0.007053898 -0.012534892 -0.02714689 -17.769189 0 564200 -17.76919 -17.76919 0.036392922 0.057188329 0.023276888 0.02871355 -17.76919 0 564300 -17.76919 -17.76919 -0.0011476156 -0.0019896144 -0.0019000756 0.00044684314 -17.76919 0 564327 -17.76919 -17.76919 0.00029664624 0.00046561282 0.00031341653 0.00011090936 -17.76919 0 Loop time of 1.82394 on 1 procs for 473 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 = -17.7691843982 -17.7691895364 -17.7691895364 Force two-norm initial, final = 0.0120049 3.30499e-06 Force max component initial, final = 0.0117494 1.98505e-06 Final line search alpha, max atom move = 1 1.98505e-06 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7295 | 1.7295 | 1.7295 | 0.0 | 94.82 Neigh | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.06 Comm | 0.042296 | 0.042296 | 0.042296 | 0.0 | 2.32 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.03 Other | | 0.05053 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 564327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564327 -17.771063 -17.771063 -2.4928183 0.82621677 -0.30747199 -7.9971998 -17.771063 0 564400 -17.771107 -17.771107 -0.060154195 -0.12725755 0.018626339 -0.071831376 -17.771107 0 564500 -17.771107 -17.771107 0.00020900393 -0.029269022 0.013541966 0.016354067 -17.771107 0 564600 -17.771108 -17.771108 -0.0056181253 -0.051355248 -0.018917255 0.053418127 -17.771108 0 564700 -17.771108 -17.771108 0.0052197563 0.0074501673 0.057467939 -0.049258837 -17.771108 0 564800 -17.771108 -17.771108 0.00015770873 -0.0018786151 0.0015254734 0.00082626792 -17.771108 0 564900 -17.771108 -17.771108 -3.7757603e-05 3.8264658e-05 -0.00013606678 -1.5470692e-05 -17.771108 0 565000 -17.771108 -17.771108 -9.0852431e-07 5.9979907e-07 -6.4920365e-07 -2.6761684e-06 -17.771108 0 565033 -17.771108 -17.771108 -1.7976916e-09 -4.9230255e-09 -5.3303912e-09 4.8603419e-09 -17.771108 0 Loop time of 2.40807 on 1 procs for 706 steps with 116 atoms 62.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7710633507 -17.7711075353 -17.7711075353 Force two-norm initial, final = 0.034794 1.40821e-09 Force max component initial, final = 0.0340946 3.37878e-10 Final line search alpha, max atom move = 0.5 1.68939e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2667 | 2.2667 | 2.2667 | 0.0 | 94.13 Neigh | 0.005332 | 0.005332 | 0.005332 | 0.0 | 0.22 Comm | 0.01825 | 0.01825 | 0.01825 | 0.0 | 0.76 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.016938 | 0.016938 | 0.016938 | 0.0 | 0.70 Other | | 0.1007 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 565033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565033 -17.774197 -17.774197 -4.1028621 1.2929448 -0.48456026 -13.116971 -17.774197 0 565100 -17.774313 -17.774313 0.50931147 0.15697874 0.61927503 0.75168063 -17.774313 0 565200 -17.774315 -17.774315 0.18253996 0.29280351 0.1781617 0.076654673 -17.774315 0 565300 -17.774316 -17.774316 0.038857879 0.10443428 -0.061332598 0.073471954 -17.774316 0 565400 -17.774318 -17.774318 -0.2446385 -0.36181789 -0.47460853 0.10251091 -17.774318 0 565500 -17.774318 -17.774318 0.0057721784 0.010429015 -0.00096143847 0.0078489588 -17.774318 0 565600 -17.774318 -17.774318 -0.0012921652 -0.0025300733 -0.00066533191 -0.00068109029 -17.774318 0 565605 -17.774318 -17.774318 0.00014152986 -0.0002341955 0.0009405609 -0.00028177582 -17.774318 0 Loop time of 1.56253 on 1 procs for 572 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 = -17.774197124 -17.7743183568 -17.7743183568 Force two-norm initial, final = 0.0570382 4.45515e-06 Force max component initial, final = 0.0559159 4.00885e-06 Final line search alpha, max atom move = 1 4.00885e-06 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4814 | 1.4814 | 1.4814 | 0.0 | 94.81 Neigh | 0.0048082 | 0.0048082 | 0.0048082 | 0.0 | 0.31 Comm | 0.014662 | 0.014662 | 0.014662 | 0.0 | 0.94 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.000597 | 0.000597 | 0.000597 | 0.0 | 0.04 Other | | 0.06098 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 565605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565605 -17.778625 -17.778625 -5.6931766 1.6918826 -0.65452037 -18.116892 -17.778625 0 565700 -17.77886 -17.77886 -0.043168748 -0.13384923 0.062624256 -0.058281272 -17.77886 0 565800 -17.778861 -17.778861 0.010341755 0.038477672 0.0099613281 -0.017413736 -17.778861 0 565900 -17.778861 -17.778861 0.040407599 0.072989 0.046402594 0.0018312036 -17.778861 0 566000 -17.778861 -17.778861 -0.00036742088 -0.0011065463 0.00029335319 -0.0002890695 -17.778861 0 566100 -17.778861 -17.778861 -0.0010407094 -0.0029101782 -1.4193503e-05 -0.00019775663 -17.778861 0 566200 -17.778861 -17.778861 0.00081247597 0.00022092422 0.0008754845 0.0013410192 -17.778861 0 566300 -17.778861 -17.778861 -0.00037565684 -3.3199992e-05 -0.00096029878 -0.00013347173 -17.778861 0 566400 -17.778861 -17.778861 0.00032298502 0.00067771405 -0.00014523771 0.00043647871 -17.778861 0 566500 -17.778861 -17.778861 -0.00046241986 -0.0011216633 8.2912466e-06 -0.00027388756 -17.778861 0 566600 -17.778861 -17.778861 -0.00029857615 -0.0005129987 3.1773898e-05 -0.00041450366 -17.778861 0 566700 -17.778861 -17.778861 -9.5566031e-05 -2.9099141e-05 -6.261852e-05 -0.00019498043 -17.778861 0 566800 -17.778861 -17.778861 4.0754698e-07 8.416094e-07 -5.7920631e-07 9.6023785e-07 -17.778861 0 566856 -17.778861 -17.778861 1.9053301e-06 7.6857319e-06 -5.2741372e-06 3.3043957e-06 -17.778861 0 Loop time of 3.8901 on 1 procs for 1251 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7786249134 -17.7788610186 -17.7788610186 Force two-norm initial, final = 0.0787364 4.21837e-08 Force max component initial, final = 0.0772164 3.27488e-08 Final line search alpha, max atom move = 1 3.27488e-08 Iterations, force evaluations = 1251 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6939 | 3.6939 | 3.6939 | 0.0 | 94.96 Neigh | 0.01034 | 0.01034 | 0.01034 | 0.0 | 0.27 Comm | 0.060024 | 0.060024 | 0.060024 | 0.0 | 1.54 Output | 0.00026417 | 0.00026417 | 0.00026417 | 0.0 | 0.01 Modify | 0.0012658 | 0.0012658 | 0.0012658 | 0.0 | 0.03 Other | | 0.1243 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 566856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566856 -17.78441 -17.78441 -6.5228098 2.9461023 -0.65341832 -21.861113 -17.78441 0 566900 -17.784757 -17.784757 -0.54401543 1.5784971 -1.3427224 -1.867821 -17.784757 0 567000 -17.784773 -17.784773 0.26933232 0.3863339 0.2826727 0.13899038 -17.784773 0 567100 -17.784779 -17.784779 -0.040639929 -0.13814253 0.01659767 -0.00037492726 -17.784779 0 567200 -17.78478 -17.78478 0.064839833 0.032311253 0.11820242 0.044005826 -17.78478 0 567300 -17.78478 -17.78478 -0.033852612 -0.032707611 -0.058534137 -0.010316087 -17.78478 0 567400 -17.78478 -17.78478 0.0049197115 0.0053844508 0.0035594878 0.0058151958 -17.78478 0 567500 -17.78478 -17.78478 -0.0021870267 -0.0025045751 -0.0017137296 -0.0023427754 -17.78478 0 567600 -17.78478 -17.78478 -7.0311012e-05 -4.7260537e-05 -8.6868011e-05 -7.680449e-05 -17.78478 0 567689 -17.78478 -17.78478 -7.3529291e-06 -3.1695867e-05 4.1994557e-05 -3.2357477e-05 -17.78478 0 Loop time of 2.36596 on 1 procs for 833 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 = -17.7844098528 -17.7847800325 -17.7847800325 Force two-norm initial, final = 0.0955184 2.6349e-07 Force max component initial, final = 0.093152 1.78892e-07 Final line search alpha, max atom move = 1 1.78892e-07 Iterations, force evaluations = 833 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1985 | 2.1985 | 2.1985 | 0.0 | 92.92 Neigh | 0.025084 | 0.025084 | 0.025084 | 0.0 | 1.06 Comm | 0.022917 | 0.022917 | 0.022917 | 0.0 | 0.97 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.00088286 | 0.00088286 | 0.00088286 | 0.0 | 0.04 Other | | 0.1184 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 567689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567689 -17.791622 -17.791622 -8.0874049 3.1197601 -0.80594799 -26.576027 -17.791622 0 567700 -17.792064 -17.792064 -0.42284464 0.56184297 -3.8577722 2.0273953 -17.792064 0 567800 -17.792172 -17.792172 -0.014352613 -0.032091596 -0.085712375 0.074746133 -17.792172 0 567900 -17.792173 -17.792173 -0.028726363 -0.046625059 -0.0024722108 -0.037081819 -17.792173 0 568000 -17.792173 -17.792173 -0.008481776 0.00052523395 0.0044354668 -0.030406029 -17.792173 0 568100 -17.792173 -17.792173 -0.00037753298 -0.00064412614 0.00041852675 -0.00090699954 -17.792173 0 568200 -17.792173 -17.792173 0.00020724783 0.00015623808 0.00032990774 0.00013559766 -17.792173 0 568300 -17.792173 -17.792173 5.551265e-05 3.1389996e-05 1.1681496e-05 0.00012346646 -17.792173 0 568400 -17.792173 -17.792173 1.4589213e-07 -5.9706104e-09 7.9149728e-07 -3.4785028e-07 -17.792173 0 568432 -17.792173 -17.792173 1.2920215e-07 1.1124895e-07 9.4910508e-08 1.8144698e-07 -17.792173 0 Loop time of 1.70242 on 1 procs for 743 steps with 116 atoms 89.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7916224592 -17.7921732326 -17.7921732326 Force two-norm initial, final = 0.115842 1.58371e-09 Force max component initial, final = 0.113208 7.72935e-10 Final line search alpha, max atom move = 0.5 3.86468e-10 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5831 | 1.5831 | 1.5831 | 0.0 | 92.99 Neigh | 0.015381 | 0.015381 | 0.015381 | 0.0 | 0.90 Comm | 0.019474 | 0.019474 | 0.019474 | 0.0 | 1.14 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.05 Other | | 0.08355 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 568432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568432 -17.800192 -17.800192 -9.8904964 2.8942113 -0.82662925 -31.739071 -17.800192 0 568500 -17.800949 -17.800949 0.71940853 0.64230093 0.77385536 0.74206931 -17.800949 0 568600 -17.800965 -17.800965 0.73834149 1.0650959 -0.11673195 1.2666606 -17.800965 0 568700 -17.800969 -17.800969 -0.20207932 -0.15093558 0.055536682 -0.51083906 -17.800969 0 568800 -17.800972 -17.800972 0.20910706 0.33216985 0.20462895 0.090522374 -17.800972 0 568900 -17.800972 -17.800972 0.010514705 0.016362405 -0.0037191368 0.018900848 -17.800972 0 569000 -17.800972 -17.800972 -0.0021337911 0.0095332307 -0.017468085 0.0015334812 -17.800972 0 569100 -17.800972 -17.800972 0.0015297237 0.016830652 -0.013048424 0.00080694235 -17.800972 0 569200 -17.800972 -17.800972 -0.0060586976 -0.0035736836 -0.005382192 -0.0092202173 -17.800972 0 569300 -17.800972 -17.800972 0.0023265795 -0.0011776935 0.0010277518 0.0071296802 -17.800972 0 569400 -17.800972 -17.800972 0.00017990775 0.00067688427 0.0013336552 -0.0014708163 -17.800972 0 569500 -17.800972 -17.800972 0.00058883687 0.00046885109 0.000703665 0.00059399451 -17.800972 0 569509 -17.800972 -17.800972 0.00018411704 -1.0399401e-05 -0.00082880223 0.0013915528 -17.800972 0 Loop time of 3.62301 on 1 procs for 1077 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.800192417 -17.800972499 -17.800972499 Force two-norm initial, final = 0.137834 6.95027e-06 Force max component initial, final = 0.135154 5.9257e-06 Final line search alpha, max atom move = 1 5.9257e-06 Iterations, force evaluations = 1077 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3692 | 3.3692 | 3.3692 | 0.0 | 93.00 Neigh | 0.04768 | 0.04768 | 0.04768 | 0.0 | 1.32 Comm | 0.04379 | 0.04379 | 0.04379 | 0.0 | 1.21 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.03 Other | | 0.1609 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 39 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569509 -17.810161 -17.810161 -11.963334 1.5708189 -0.93175464 -36.529067 -17.810161 0 569600 -17.811168 -17.811168 0.053652804 -0.36542186 0.31195258 0.2144277 -17.811168 0 569700 -17.81118 -17.81118 0.019330582 -0.20287113 -0.078619919 0.3394828 -17.81118 0 569800 -17.811181 -17.811181 0.0025274003 0.024719092 -0.012833929 -0.0043029629 -17.811181 0 569900 -17.811181 -17.811181 0.00097576434 -0.0019469571 -0.00065918554 0.0055334356 -17.811181 0 570000 -17.811181 -17.811181 -0.00040770323 0.00096042819 0.0013174903 -0.0035010282 -17.811181 0 570100 -17.811181 -17.811181 5.5141478e-05 -0.00035556792 -0.0018932296 0.0024142219 -17.811181 0 570193 -17.811181 -17.811181 0.00045731131 0.0007297226 0.00048902889 0.00015318243 -17.811181 0 Loop time of 1.55489 on 1 procs for 684 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 = -17.8101610556 -17.8111805932 -17.8111805932 Force two-norm initial, final = 0.15802 3.90608e-06 Force max component initial, final = 0.155484 3.10426e-06 Final line search alpha, max atom move = 1 3.10426e-06 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4667 | 1.4667 | 1.4667 | 0.0 | 94.33 Neigh | 0.017663 | 0.017663 | 0.017663 | 0.0 | 1.14 Comm | 0.017162 | 0.017162 | 0.017162 | 0.0 | 1.10 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.04 Other | | 0.05259 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570193 -17.821397 -17.821397 -12.279628 1.6559932 -1.0643818 -37.430495 -17.821397 0 570200 -17.822172 -17.822172 0.779006 -0.18210062 0.20794842 2.3111702 -17.822172 0 570300 -17.822558 -17.822558 0.14368383 -0.024992061 -0.017093039 0.47313659 -17.822558 0 570400 -17.822574 -17.822574 0.098275721 0.21689554 -0.027125743 0.10505736 -17.822574 0 570500 -17.822574 -17.822574 0.036607184 0.032256472 0.047260804 0.030304276 -17.822574 0 570600 -17.822574 -17.822574 0.0038511328 0.0010244088 0.0044391932 0.0060897965 -17.822574 0 570700 -17.822574 -17.822574 0.0028965463 0.0088382005 0.00094014491 -0.0010887064 -17.822574 0 570760 -17.822574 -17.822574 8.4954506e-06 3.7098718e-05 7.661187e-06 -1.9273553e-05 -17.822574 0 Loop time of 1.26122 on 1 procs for 567 steps with 116 atoms 92.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8213972292 -17.8225744512 -17.8225744512 Force two-norm initial, final = 0.162138 4.12548e-07 Force max component initial, final = 0.159242 1.57734e-07 Final line search alpha, max atom move = 1 1.57734e-07 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1639 | 1.1639 | 1.1639 | 0.0 | 92.28 Neigh | 0.025925 | 0.025925 | 0.025925 | 0.0 | 2.06 Comm | 0.016292 | 0.016292 | 0.016292 | 0.0 | 1.29 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.04 Other | | 0.05451 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 62 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 570760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570760 -17.833429 -17.833429 -13.182009 0.78290802 -1.0011203 -39.327814 -17.833429 0 570800 -17.834615 -17.834615 -7.6545191 -3.9527777 -3.6197486 -15.391031 -17.834615 0 570900 -17.834685 -17.834685 0.041728082 0.53721226 0.030474701 -0.44250272 -17.834685 0 571000 -17.834687 -17.834687 0.066208864 0.15869786 -0.073053083 0.11298181 -17.834687 0 571100 -17.834688 -17.834688 0.0084081446 0.032392526 0.0040474227 -0.011215515 -17.834688 0 571200 -17.834688 -17.834688 0.0091981983 -0.027448913 0.037744277 0.017299232 -17.834688 0 571300 -17.834688 -17.834688 0.00043710159 2.0290614e-05 0.0011662007 0.0001248135 -17.834688 0 571400 -17.834688 -17.834688 -0.0030499131 -0.0051709162 -0.0006407466 -0.0033380765 -17.834688 0 571464 -17.834688 -17.834688 1.9462275e-06 1.3177429e-05 -9.7905733e-06 2.4518265e-06 -17.834688 0 Loop time of 2.04637 on 1 procs for 704 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8334292166 -17.8346878164 -17.8346878164 Force two-norm initial, final = 0.170083 2.47843e-07 Force max component initial, final = 0.167226 5.59963e-08 Final line search alpha, max atom move = 0.5 2.79981e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9117 | 1.9117 | 1.9117 | 0.0 | 93.42 Neigh | 0.021002 | 0.021002 | 0.021002 | 0.0 | 1.03 Comm | 0.030682 | 0.030682 | 0.030682 | 0.0 | 1.50 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00071287 | 0.00071287 | 0.00071287 | 0.0 | 0.03 Other | | 0.08211 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571464 -17.845366 -17.845366 -13.124716 -1.3705733 -0.42114663 -37.582428 -17.845366 0 571500 -17.846451 -17.846451 0.16035992 0.48367882 -0.43643176 0.43383271 -17.846451 0 571600 -17.846521 -17.846521 0.23185892 0.17209213 0.35062691 0.17285772 -17.846521 0 571700 -17.846524 -17.846524 -0.18860674 -0.13434275 -0.32099983 -0.11047763 -17.846524 0 571800 -17.846525 -17.846525 0.065767697 0.14526892 0.097315136 -0.045280967 -17.846525 0 571900 -17.846525 -17.846525 -0.011061348 -0.017317539 -0.018434102 0.0025675961 -17.846525 0 572000 -17.846525 -17.846525 0.0011601341 -0.0085948026 0.0017715679 0.010303637 -17.846525 0 572100 -17.846525 -17.846525 -0.0045002864 -0.020972446 -0.0020518485 0.0095234351 -17.846525 0 572200 -17.846525 -17.846525 -0.0040936678 -0.0063526111 -0.0035711013 -0.0023572909 -17.846525 0 572300 -17.846525 -17.846525 -0.0046037721 -0.010639209 -0.0033885218 0.00021641471 -17.846525 0 572400 -17.846525 -17.846525 -0.00016983172 -0.0005863095 -0.0004180517 0.00049486604 -17.846525 0 572425 -17.846525 -17.846525 -0.00015402818 -0.00018999281 -7.05805e-05 -0.00020151124 -17.846525 0 Loop time of 3.44099 on 1 procs for 961 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 = -17.845365775 -17.8465254213 -17.8465254213 Force two-norm initial, final = 0.162554 1.2449e-06 Force max component initial, final = 0.159722 8.56463e-07 Final line search alpha, max atom move = 1 8.56463e-07 Iterations, force evaluations = 961 1921 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1851 | 3.1851 | 3.1851 | 0.0 | 92.56 Neigh | 0.065322 | 0.065322 | 0.065322 | 0.0 | 1.90 Comm | 0.05271 | 0.05271 | 0.05271 | 0.0 | 1.53 Output | 0.00021172 | 0.00021172 | 0.00021172 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.03 Other | | 0.1366 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 70 Dangerous builds = 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 : 572425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572425 -17.855759 -17.855759 -10.902528 -1.8590326 0.6213588 -31.46991 -17.855759 0 572500 -17.856541 -17.856541 -1.886918 -2.3656437 -1.6273569 -1.6677534 -17.856541 0 572600 -17.856571 -17.856571 -0.024162282 -0.025125667 -0.017301663 -0.030059516 -17.856571 0 572700 -17.856571 -17.856571 -0.012087417 -0.010627725 -0.0047110208 -0.020923504 -17.856571 0 572800 -17.856571 -17.856571 -0.00064894958 0.0073368054 -0.0066147358 -0.0026689183 -17.856571 0 572900 -17.856571 -17.856571 8.0307372e-05 -0.0015132816 0.00074317861 0.0010110251 -17.856571 0 573000 -17.856571 -17.856571 0.00070454607 0.0028081559 -0.0003293681 -0.00036514959 -17.856571 0 573100 -17.856571 -17.856571 1.8931987e-05 0.0003447286 9.0198315e-07 -0.00028883462 -17.856571 0 573200 -17.856571 -17.856571 -3.235233e-05 -0.00011182872 -6.5783539e-05 8.0555269e-05 -17.856571 0 573300 -17.856571 -17.856571 -4.9943888e-06 1.1684978e-05 -5.5131836e-05 2.8463691e-05 -17.856571 0 573326 -17.856571 -17.856571 -2.4203241e-06 -3.4763125e-06 -2.0939603e-06 -1.6906994e-06 -17.856571 0 Loop time of 3.35105 on 1 procs for 901 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8557587321 -17.8565708662 -17.8565708662 Force two-norm initial, final = 0.136274 2.81289e-08 Force max component initial, final = 0.13368 1.476e-08 Final line search alpha, max atom move = 1 1.476e-08 Iterations, force evaluations = 901 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0916 | 3.0916 | 3.0916 | 0.0 | 92.26 Neigh | 0.017623 | 0.017623 | 0.017623 | 0.0 | 0.53 Comm | 0.040114 | 0.040114 | 0.040114 | 0.0 | 1.20 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.03 Other | | 0.2006 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 573326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 573326 -17.862817 -17.862817 -6.9548717 -2.4714239 2.1639567 -20.557148 -17.862817 0 573400 -17.863151 -17.863151 -0.28773514 -0.26471931 -0.1357785 -0.46270761 -17.863151 0 573500 -17.863154 -17.863154 -0.016824241 0.054203086 -0.12447181 0.019796003 -17.863154 0 573600 -17.863155 -17.863155 -0.058110982 0.042436565 -0.057975371 -0.15879414 -17.863155 0 573700 -17.863157 -17.863157 -0.003246962 -0.012158375 0.0037329751 -0.0013154858 -17.863157 0 573800 -17.863157 -17.863157 -0.002039302 0.0020726313 0.0092872713 -0.017477809 -17.863157 0 573900 -17.863158 -17.863158 -0.001166069 0.0032235762 0.0019504084 -0.0086721915 -17.863158 0 574000 -17.863158 -17.863158 -0.00049505961 -0.0004888923 0.0029978099 -0.0039940964 -17.863158 0 574100 -17.863158 -17.863158 0.00011107408 -0.0041280283 -0.0042848574 0.008746108 -17.863158 0 574200 -17.863158 -17.863158 0.0016243969 0.0032048901 0.0039035396 -0.002235239 -17.863158 0 574300 -17.863158 -17.863158 -0.00097334767 -0.0013564907 -0.0012801394 -0.00028341291 -17.863158 0 574393 -17.863158 -17.863158 3.6891359e-07 3.2883812e-05 3.9038735e-05 -7.0815806e-05 -17.863158 0 Loop time of 4.08257 on 1 procs for 1067 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8628174756 -17.8631575152 -17.8631575152 Force two-norm initial, final = 0.0899422 8.62306e-07 Force max component initial, final = 0.0872905 3.00721e-07 Final line search alpha, max atom move = 0.5 1.5036e-07 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8689 | 3.8689 | 3.8689 | 0.0 | 94.77 Neigh | 0.030706 | 0.030706 | 0.030706 | 0.0 | 0.75 Comm | 0.057346 | 0.057346 | 0.057346 | 0.0 | 1.40 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.00 Modify | 0.001116 | 0.001116 | 0.001116 | 0.0 | 0.03 Other | | 0.1243 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574393 -17.86509 -17.86509 -2.2947994 -4.648245 3.7419231 -5.9780764 -17.86509 0 574400 -17.86511 -17.86511 -0.28664304 0.21382132 -0.58983221 -0.48391823 -17.86511 0 574500 -17.865119 -17.865119 -0.049431281 0.00078900662 -0.057231585 -0.091851265 -17.865119 0 574600 -17.865119 -17.865119 -0.0061650142 -0.00075110958 -0.0020831393 -0.015660794 -17.865119 0 574700 -17.865119 -17.865119 -0.050678752 -0.054136673 -0.041766707 -0.056132878 -17.865119 0 574800 -17.865119 -17.865119 0.0060429059 -0.00020954514 0.020821772 -0.0024835096 -17.865119 0 574900 -17.865119 -17.865119 0.00072007741 0.00056543789 0.001101616 0.00049317829 -17.865119 0 575000 -17.865119 -17.865119 0.0012356165 0.0018086704 -0.00011945541 0.0020176344 -17.865119 0 575008 -17.865119 -17.865119 0.00015378117 0.00023769958 -0.00010534648 0.0003289904 -17.865119 0 Loop time of 1.92231 on 1 procs for 615 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8650903011 -17.86511915 -17.86511915 Force two-norm initial, final = 0.0361844 2.05869e-06 Force max component initial, final = 0.0253784 1.39666e-06 Final line search alpha, max atom move = 1 1.39666e-06 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8562 | 1.8562 | 1.8562 | 0.0 | 96.56 Neigh | 0.0042012 | 0.0042012 | 0.0042012 | 0.0 | 0.22 Comm | 0.014747 | 0.014747 | 0.014747 | 0.0 | 0.77 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00061798 | 0.00061798 | 0.00061798 | 0.0 | 0.03 Other | | 0.04643 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 575008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575008 -17.862358 -17.862358 3.1288214 -5.5123521 5.3148683 9.5839481 -17.862358 0 575100 -17.862429 -17.862429 0.010416723 0.024647981 0.018433029 -0.01183084 -17.862429 0 575200 -17.862429 -17.862429 0.018630576 0.040966557 0.02334422 -0.0084190481 -17.862429 0 575300 -17.862429 -17.862429 0.0097882949 -0.0090135516 0.015619508 0.022758928 -17.862429 0 575400 -17.862429 -17.862429 0.00092862448 0.0040898831 -0.0022056221 0.00090161241 -17.862429 0 575500 -17.862429 -17.862429 0.0001673158 -2.3502121e-05 -0.00014395295 0.00066940246 -17.862429 0 575570 -17.862429 -17.862429 0.0001738408 -0.0002587646 0.00024364599 0.00053664101 -17.862429 0 Loop time of 1.60346 on 1 procs for 562 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8623578388 -17.8624293315 -17.8624293315 Force two-norm initial, final = 0.0526607 2.79718e-06 Force max component initial, final = 0.0406833 2.27793e-06 Final line search alpha, max atom move = 1 2.27793e-06 Iterations, force evaluations = 562 1123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5136 | 1.5136 | 1.5136 | 0.0 | 94.40 Neigh | 0.0059104 | 0.0059104 | 0.0059104 | 0.0 | 0.37 Comm | 0.013022 | 0.013022 | 0.013022 | 0.0 | 0.81 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.00 Modify | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.04 Other | | 0.07027 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 575570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575570 -17.855885 -17.855885 7.5313303 -5.8733045 6.3050177 22.162278 -17.855885 0 575600 -17.856202 -17.856202 0.62013611 0.88215051 -0.8236097 1.8018675 -17.856202 0 575700 -17.856235 -17.856235 -0.26016965 -0.44070098 -0.45798532 0.11817735 -17.856235 0 575800 -17.856236 -17.856236 -0.012148927 -0.011144085 -0.015490233 -0.0098124631 -17.856236 0 575900 -17.856236 -17.856236 -0.0085324847 -0.00081326738 -0.018768559 -0.0060156271 -17.856236 0 576000 -17.856236 -17.856236 -0.0009076324 -0.0019528786 -0.00020419759 -0.00056582101 -17.856236 0 576100 -17.856236 -17.856236 -0.0007567668 0.0026197711 -0.00097855395 -0.0039115176 -17.856236 0 576193 -17.856236 -17.856236 3.4949787e-06 5.1258665e-05 3.4780989e-05 -7.5554718e-05 -17.856236 0 Loop time of 2.32062 on 1 procs for 623 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.855885188 -17.8562360877 -17.8562360877 Force two-norm initial, final = 0.102548 4.2542e-07 Force max component initial, final = 0.0940867 3.20736e-07 Final line search alpha, max atom move = 1 3.20736e-07 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1823 | 2.1823 | 2.1823 | 0.0 | 94.04 Neigh | 0.057443 | 0.057443 | 0.057443 | 0.0 | 2.48 Comm | 0.016434 | 0.016434 | 0.016434 | 0.0 | 0.71 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.03 Other | | 0.06368 | | | 2.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 576193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576193 -17.847552 -17.847552 10.481354 -4.8350589 6.5579373 29.721184 -17.847552 0 576200 -17.84797 -17.84797 2.2708532 -0.12729528 2.3274193 4.6124357 -17.84797 0 576300 -17.848146 -17.848146 0.38988855 0.44561179 0.4709631 0.25309076 -17.848146 0 576400 -17.84815 -17.84815 -0.060282512 -0.36225669 0.38727652 -0.20586736 -17.84815 0 576500 -17.848156 -17.848156 0.0044173725 0.022604683 0.00033307576 -0.0096856415 -17.848156 0 576600 -17.848156 -17.848156 -0.01378084 0.0021421365 -0.028406915 -0.015077741 -17.848156 0 576700 -17.848156 -17.848156 0.0076121862 0.010001192 0.0059423446 0.0068930219 -17.848156 0 576754 -17.848156 -17.848156 0.00079728034 -0.00020137633 0.001695112 0.00089810537 -17.848156 0 Loop time of 2.16645 on 1 procs for 561 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8475516773 -17.8481555274 -17.8481555274 Force two-norm initial, final = 0.133047 9.42855e-06 Force max component initial, final = 0.126206 7.19961e-06 Final line search alpha, max atom move = 1 7.19961e-06 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.044 | 2.044 | 2.044 | 0.0 | 94.35 Neigh | 0.018102 | 0.018102 | 0.018102 | 0.0 | 0.84 Comm | 0.030769 | 0.030769 | 0.030769 | 0.0 | 1.42 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00058818 | 0.00058818 | 0.00058818 | 0.0 | 0.03 Other | | 0.0729 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 576754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576754 -17.838892 -17.838892 10.90825 -5.4620256 6.1939408 31.992836 -17.838892 0 576800 -17.839537 -17.839537 0.05529011 -0.3357959 0.20882107 0.29284516 -17.839537 0 576900 -17.839573 -17.839573 -0.054259903 -0.10472698 0.022985249 -0.081037978 -17.839573 0 577000 -17.839574 -17.839574 -0.031493031 -0.063261873 -0.048026748 0.016809526 -17.839574 0 577100 -17.839574 -17.839574 0.097637849 0.12629547 0.031006657 0.13561142 -17.839574 0 577200 -17.839575 -17.839575 -6.1182972e-05 -0.0011904932 -0.00022103451 0.0012279788 -17.839575 0 577300 -17.839575 -17.839575 -0.00010076721 -0.00011299776 0.00033419447 -0.00052349833 -17.839575 0 577400 -17.839575 -17.839575 0.0002012664 -0.00027500517 0.00026323203 0.00061557235 -17.839575 0 577460 -17.839575 -17.839575 4.7242999e-05 4.8022015e-05 4.6441352e-05 4.7265629e-05 -17.839575 0 Loop time of 1.62035 on 1 procs for 706 steps with 116 atoms 85.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8388920452 -17.8395749177 -17.8395749177 Force two-norm initial, final = 0.142665 3.48311e-07 Force max component initial, final = 0.135895 2.04079e-07 Final line search alpha, max atom move = 1 2.04079e-07 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4869 | 1.4869 | 1.4869 | 0.0 | 91.76 Neigh | 0.030715 | 0.030715 | 0.030715 | 0.0 | 1.90 Comm | 0.017305 | 0.017305 | 0.017305 | 0.0 | 1.07 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00073957 | 0.00073957 | 0.00073957 | 0.0 | 0.05 Other | | 0.08461 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 577460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577460 -17.830775 -17.830775 10.456197 -4.8455543 5.472029 30.742118 -17.830775 0 577500 -17.831362 -17.831362 1.4595617 1.7423119 1.6367515 0.99962158 -17.831362 0 577600 -17.831387 -17.831387 -0.15909867 -0.041083729 0.28872616 -0.72493846 -17.831387 0 577700 -17.831397 -17.831397 0.0078223993 -0.04901199 -0.05105021 0.1235294 -17.831397 0 577800 -17.831397 -17.831397 -0.066100414 -0.082709013 -0.087059763 -0.028532466 -17.831397 0 577900 -17.831397 -17.831397 -0.009723786 -0.012989292 -0.010973378 -0.005208688 -17.831397 0 578000 -17.831397 -17.831397 0.002124296 -0.00090410881 0.00038681386 0.0068901829 -17.831397 0 578100 -17.831397 -17.831397 0.00015170596 0.00030329986 0.0002524806 -0.0001006626 -17.831397 0 578200 -17.831397 -17.831397 0.00028066735 0.00035073515 0.00042695925 6.4307649e-05 -17.831397 0 578263 -17.831397 -17.831397 -0.0014293777 -0.0015226628 -0.0012124522 -0.001553018 -17.831397 0 Loop time of 2.21166 on 1 procs for 803 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 = -17.8307746809 -17.8313972916 -17.8313972916 Force two-norm initial, final = 0.136458 1.06224e-05 Force max component initial, final = 0.130627 6.5987e-06 Final line search alpha, max atom move = 1 6.5987e-06 Iterations, force evaluations = 803 1603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0865 | 2.0865 | 2.0865 | 0.0 | 94.34 Neigh | 0.020982 | 0.020982 | 0.020982 | 0.0 | 0.95 Comm | 0.019583 | 0.019583 | 0.019583 | 0.0 | 0.89 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00078511 | 0.00078511 | 0.00078511 | 0.0 | 0.04 Other | | 0.08362 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 578263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578263 -17.823706 -17.823706 8.843988 -4.7725023 4.2505034 27.053963 -17.823706 0 578300 -17.824149 -17.824149 3.5526231 1.6026376 6.7823857 2.2728461 -17.824149 0 578400 -17.824186 -17.824186 -0.049054624 -0.04237773 -0.059319045 -0.045467096 -17.824186 0 578500 -17.824187 -17.824187 0.018542035 -0.056906204 0.01484914 0.09768317 -17.824187 0 578600 -17.824187 -17.824187 0.015774769 -0.014216036 0.015324818 0.046215526 -17.824187 0 578700 -17.824187 -17.824187 0.00278638 0.0014819114 0.0078713507 -0.00099412208 -17.824187 0 578800 -17.824187 -17.824187 0.00058062473 -0.0033517168 0.0031983472 0.0018952437 -17.824187 0 578900 -17.824187 -17.824187 -0.00068830993 -0.00024391354 0.00014772961 -0.0019687458 -17.824187 0 579000 -17.824187 -17.824187 -0.00014555317 0.00011053203 -0.00086227594 0.00031508439 -17.824187 0 579100 -17.824187 -17.824187 -0.00015286111 -0.00035278794 9.2336214e-05 -0.00019813162 -17.824187 0 579200 -17.824187 -17.824187 -6.4942843e-06 1.1399535e-06 -2.4728654e-05 4.1058476e-06 -17.824187 0 579300 -17.824187 -17.824187 -3.6042599e-06 -1.6978056e-05 3.1776257e-05 -2.5610981e-05 -17.824187 0 579325 -17.824187 -17.824187 3.5701389e-09 -1.4726353e-07 3.2383722e-07 -1.6586328e-07 -17.824187 0 Loop time of 2.38651 on 1 procs for 1062 steps with 116 atoms 86.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8237058505 -17.8241866314 -17.8241866314 Force two-norm initial, final = 0.120049 9.73588e-09 Force max component initial, final = 0.114994 1.8654e-09 Final line search alpha, max atom move = 0.5 9.32699e-10 Iterations, force evaluations = 1062 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2509 | 2.2509 | 2.2509 | 0.0 | 94.32 Neigh | 0.014276 | 0.014276 | 0.014276 | 0.0 | 0.60 Comm | 0.041034 | 0.041034 | 0.041034 | 0.0 | 1.72 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.05 Other | | 0.07898 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 579325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579325 -17.817945 -17.817945 7.9341843 -2.8553334 4.1196405 22.538246 -17.817945 0 579400 -17.818273 -17.818273 0.047515806 0.025184297 0.056252422 0.061110697 -17.818273 0 579500 -17.81828 -17.81828 0.01390992 0.034142855 -0.0067413591 0.014328266 -17.81828 0 579600 -17.81828 -17.81828 -0.0088990575 -0.0095703426 -0.0072050575 -0.0099217725 -17.81828 0 579700 -17.81828 -17.81828 -0.0080980867 -0.0074882298 -0.010044093 -0.006761937 -17.81828 0 579800 -17.81828 -17.81828 -0.018889588 -0.019914563 -0.018901679 -0.017852523 -17.81828 0 579900 -17.81828 -17.81828 -0.0028802187 -0.0039960744 -0.0043807018 -0.00026387981 -17.81828 0 580000 -17.81828 -17.81828 -0.00018094133 -0.00065876518 -0.00049171892 0.00060766012 -17.81828 0 580100 -17.81828 -17.81828 -7.2634575e-06 -6.7266226e-06 1.014667e-05 -2.521042e-05 -17.81828 0 580200 -17.81828 -17.81828 5.3765111e-07 -2.24452e-07 -2.2691899e-06 4.1065953e-06 -17.81828 0 580258 -17.81828 -17.81828 -2.1988041e-07 -3.3716468e-08 -2.6841365e-07 -3.5751111e-07 -17.81828 0 Loop time of 2.94326 on 1 procs for 933 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 = -17.8179451964 -17.8182797536 -17.8182797536 Force two-norm initial, final = 0.09972 2.00482e-09 Force max component initial, final = 0.0958283 1.52006e-09 Final line search alpha, max atom move = 1 1.52006e-09 Iterations, force evaluations = 933 1863 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.772 | 2.772 | 2.772 | 0.0 | 94.18 Neigh | 0.011824 | 0.011824 | 0.011824 | 0.0 | 0.40 Comm | 0.021735 | 0.021735 | 0.021735 | 0.0 | 0.74 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00087166 | 0.00087166 | 0.00087166 | 0.0 | 0.03 Other | | 0.1367 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 580258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580258 -17.813596 -17.813596 5.7071962 -2.4833439 2.6493384 16.955594 -17.813596 0 580300 -17.813782 -17.813782 -0.056435227 0.0069581964 0.062887242 -0.23915112 -17.813782 0 580400 -17.813798 -17.813798 -0.031393245 -0.037421709 -0.035240885 -0.021517142 -17.813798 0 580500 -17.813798 -17.813798 0.055106624 0.10063373 0.025061839 0.039624299 -17.813798 0 580600 -17.813798 -17.813798 -0.018547791 -0.02830386 -0.006530818 -0.020808694 -17.813798 0 580700 -17.813798 -17.813798 -0.00082940835 -0.0017579115 -0.0010138304 0.0002835168 -17.813798 0 580766 -17.813798 -17.813798 -0.00050360721 -0.00068664293 -0.00042050188 -0.00040367683 -17.813798 0 Loop time of 1.8227 on 1 procs for 508 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8135957777 -17.8137979735 -17.8137979735 Force two-norm initial, final = 0.0748957 4.31982e-06 Force max component initial, final = 0.0721113 2.92098e-06 Final line search alpha, max atom move = 1 2.92098e-06 Iterations, force evaluations = 508 1015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7232 | 1.7232 | 1.7232 | 0.0 | 94.54 Neigh | 0.0076115 | 0.0076115 | 0.0076115 | 0.0 | 0.42 Comm | 0.01215 | 0.01215 | 0.01215 | 0.0 | 0.67 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00052738 | 0.00052738 | 0.00052738 | 0.0 | 0.03 Other | | 0.07917 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 580766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580766 -17.810755 -17.810755 4.1323622 -1.5150324 2.5600596 11.352059 -17.810755 0 580800 -17.810835 -17.810835 -0.28963211 -0.75502368 -0.087180189 -0.026692451 -17.810835 0 580900 -17.810842 -17.810842 -0.020442013 -0.030291183 -0.002282344 -0.028752511 -17.810842 0 581000 -17.810842 -17.810842 -0.0049902633 0.00076725878 -0.019492569 0.0037545199 -17.810842 0 581100 -17.810842 -17.810842 0.0045526217 0.0016924535 0.0065473591 0.0054180524 -17.810842 0 581152 -17.810842 -17.810842 0.00020198858 -0.00010781177 0.0002524793 0.00046129821 -17.810842 0 Loop time of 1.63621 on 1 procs for 386 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 = -17.8107547055 -17.810841752 -17.810841752 Force two-norm initial, final = 0.0506762 3.85208e-06 Force max component initial, final = 0.0482905 1.96232e-06 Final line search alpha, max atom move = 1 1.96232e-06 Iterations, force evaluations = 386 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.548 | 1.548 | 1.548 | 0.0 | 94.61 Neigh | 0.0029833 | 0.0029833 | 0.0029833 | 0.0 | 0.18 Comm | 0.0097299 | 0.0097299 | 0.0097299 | 0.0 | 0.59 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.03 Other | | 0.07505 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 581152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581152 -17.809351 -17.809351 1.0966348 -1.3062669 0.17640278 4.4197687 -17.809351 0 581200 -17.809368 -17.809368 -0.012863668 -0.10339885 0.037401754 0.027406095 -17.809368 0 581300 -17.809368 -17.809368 -0.0058414336 -0.0020971643 -0.0058154536 -0.0096116829 -17.809368 0 581400 -17.809368 -17.809368 0.0036256079 0.0028138464 0.0015778883 0.0064850891 -17.809368 0 581500 -17.809368 -17.809368 -0.0022891948 -0.0028027817 -0.00011439754 -0.0039504051 -17.809368 0 581600 -17.809368 -17.809368 0.0010342989 0.0021442586 0.00034048421 0.0006181538 -17.809368 0 581618 -17.809368 -17.809368 0.00022502036 0.00050010224 0.00019618789 -2.122904e-05 -17.809368 0 Loop time of 1.21946 on 1 procs for 466 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 = -17.8093513033 -17.8093680477 -17.8093680477 Force two-norm initial, final = 0.0200258 2.83154e-06 Force max component initial, final = 0.018804 2.12782e-06 Final line search alpha, max atom move = 1 2.12782e-06 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1698 | 1.1698 | 1.1698 | 0.0 | 95.93 Neigh | 0.0020771 | 0.0020771 | 0.0020771 | 0.0 | 0.17 Comm | 0.01095 | 0.01095 | 0.01095 | 0.0 | 0.90 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.04 Other | | 0.03602 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 581618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581618 -17.809366 -17.809366 -0.021065725 0.038140937 -0.0040335247 -0.097304588 -17.809366 0 581700 -17.809366 -17.809366 -8.0877995e-05 0.00017400706 -0.00055948389 0.00014284285 -17.809366 0 581711 -17.809366 -17.809366 -1.4096023e-05 -3.3977568e-05 1.208583e-05 -2.0396332e-05 -17.809366 0 Loop time of 0.182863 on 1 procs for 93 steps with 116 atoms 100.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8093660653 -17.8093660728 -17.8093660728 Force two-norm initial, final = 0.000452364 3.73353e-07 Force max component initial, final = 0.000414002 1.44564e-07 Final line search alpha, max atom move = 0.5 7.22821e-08 Iterations, force evaluations = 93 186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17351 | 0.17351 | 0.17351 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021348 | 0.0021348 | 0.0021348 | 0.0 | 1.17 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.01 Modify | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.05 Other | | 0.007109 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 581711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581711 -17.810804 -17.810804 -1.0911789 0.97886607 0.21950234 -4.4719051 -17.810804 0 581800 -17.810821 -17.810821 0.13216023 -0.15023342 0.2367612 0.30995291 -17.810821 0 581900 -17.810822 -17.810822 -0.037310095 -0.06043178 0.19635141 -0.24784991 -17.810822 0 582000 -17.810822 -17.810822 0.039557872 0.00068487213 -0.013308186 0.13129693 -17.810822 0 582100 -17.810822 -17.810822 0.0011615077 0.0073371996 0.0010253789 -0.0048780554 -17.810822 0 582200 -17.810822 -17.810822 -0.00026649845 0.0012382921 -0.0033780122 0.0013402247 -17.810822 0 582300 -17.810822 -17.810822 -0.00098563691 -0.0024815385 -0.00074591672 0.00027054453 -17.810822 0 582400 -17.810822 -17.810822 -8.863968e-05 -0.0004533792 0.00077212704 -0.00058466688 -17.810822 0 582425 -17.810822 -17.810822 -1.05213e-05 -9.9429728e-06 -1.9374646e-05 -2.2462796e-06 -17.810822 0 Loop time of 1.68941 on 1 procs for 714 steps with 116 atoms 80.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8108044498 -17.8108222419 -17.8108222419 Force two-norm initial, final = 0.0199162 8.59679e-07 Force max component initial, final = 0.0190266 1.95586e-07 Final line search alpha, max atom move = 0.5 9.77931e-08 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6041 | 1.6041 | 1.6041 | 0.0 | 94.95 Neigh | 0.0029721 | 0.0029721 | 0.0029721 | 0.0 | 0.18 Comm | 0.016917 | 0.016917 | 0.016917 | 0.0 | 1.00 Output | 0.00012541 | 0.00012541 | 0.00012541 | 0.0 | 0.01 Modify | 0.00070882 | 0.00070882 | 0.00070882 | 0.0 | 0.04 Other | | 0.06456 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582425 -17.813657 -17.813657 -3.9660735 1.4973197 -2.4625653 -10.932975 -17.813657 0 582500 -17.813742 -17.813742 -0.14822235 -0.32544091 -0.084860598 -0.034365531 -17.813742 0 582600 -17.813742 -17.813742 -0.083809374 -0.081342268 -0.14979478 -0.020291077 -17.813742 0 582700 -17.813743 -17.813743 0.055709301 0.14638894 -0.015935777 0.036674736 -17.813743 0 582800 -17.813743 -17.813743 -0.010031524 0.030755815 -0.028864365 -0.031986022 -17.813743 0 582900 -17.813743 -17.813743 -0.0059917842 0.0056195412 -0.032569964 0.0089750701 -17.813743 0 583000 -17.813743 -17.813743 -0.0095066139 -0.0083178842 -0.018703763 -0.0014981945 -17.813743 0 583100 -17.813743 -17.813743 -0.010059054 -0.0057940772 -0.019612206 -0.0047708777 -17.813743 0 583200 -17.813743 -17.813743 -6.7542767e-05 -0.00023296584 -0.00037123267 0.00040157021 -17.813743 0 583300 -17.813743 -17.813743 6.881068e-05 6.9014034e-05 7.2368408e-05 6.5049596e-05 -17.813743 0 583306 -17.813743 -17.813743 -8.8573155e-05 -0.00023180556 -7.0689782e-05 3.677588e-05 -17.813743 0 Loop time of 2.93101 on 1 procs for 881 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 = -17.8136565563 -17.8137434142 -17.8137434142 Force two-norm initial, final = 0.0488305 1.04401e-06 Force max component initial, final = 0.0465144 9.86051e-07 Final line search alpha, max atom move = 1 9.86051e-07 Iterations, force evaluations = 881 1761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8035 | 2.8035 | 2.8035 | 0.0 | 95.65 Neigh | 0.0043027 | 0.0043027 | 0.0043027 | 0.0 | 0.15 Comm | 0.041157 | 0.041157 | 0.041157 | 0.0 | 1.40 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00089264 | 0.00089264 | 0.00089264 | 0.0 | 0.03 Other | | 0.081 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 12 Dangerous builds = 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 : 583306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583306 -17.817926 -17.817926 -5.2620935 2.3450896 -2.394935 -15.736435 -17.817926 0 583400 -17.818109 -17.818109 0.044176158 0.057568483 0.042630642 0.032329349 -17.818109 0 583500 -17.81811 -17.81811 -0.0034783903 0.0057517685 -0.0061599952 -0.010026944 -17.81811 0 583600 -17.81811 -17.81811 -0.00057056144 -0.0036532869 -0.0017975425 0.0037391451 -17.81811 0 583671 -17.81811 -17.81811 -1.8116061e-07 9.7454264e-07 -1.281822e-06 -2.3620246e-07 -17.81811 0 Loop time of 1.34384 on 1 procs for 365 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8179264831 -17.8181100582 -17.8181100582 Force two-norm initial, final = 0.0695098 5.94896e-08 Force max component initial, final = 0.0669409 1.27706e-08 Final line search alpha, max atom move = 0.5 6.38531e-09 Iterations, force evaluations = 365 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2342 | 1.2342 | 1.2342 | 0.0 | 91.84 Neigh | 0.010344 | 0.010344 | 0.010344 | 0.0 | 0.77 Comm | 0.0098755 | 0.0098755 | 0.0098755 | 0.0 | 0.73 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.03 Other | | 0.08898 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583671 -17.823591 -17.823591 -6.4369582 3.4807224 -3.4477074 -19.343889 -17.823591 0 583700 -17.823868 -17.823868 0.48441879 2.9795833 -2.2099871 0.68366014 -17.823868 0 583800 -17.823888 -17.823888 -0.14498393 -0.077538096 -0.23054031 -0.12687339 -17.823888 0 583900 -17.823889 -17.823889 -0.12913828 -0.024708734 -0.12352377 -0.23918235 -17.823889 0 584000 -17.82389 -17.82389 -0.028043313 -0.060296709 0.0082421798 -0.03207541 -17.82389 0 584100 -17.82389 -17.82389 0.0084270916 0.0049520542 0.011080506 0.0092487147 -17.82389 0 584200 -17.82389 -17.82389 -7.6259837e-05 0.0071918785 -0.016208113 0.0087874549 -17.82389 0 584300 -17.82389 -17.82389 -0.0075224893 -0.0012667811 -0.013711748 -0.0075889388 -17.82389 0 584400 -17.82389 -17.82389 0.00034756022 0.00060922827 -0.00010891298 0.00054236539 -17.82389 0 584484 -17.82389 -17.82389 4.3834943e-06 1.3799689e-05 -3.7311626e-06 3.0819566e-06 -17.82389 0 Loop time of 2.77823 on 1 procs for 813 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 = -17.8235911152 -17.8238896067 -17.8238896067 Force two-norm initial, final = 0.0862897 1.06206e-07 Force max component initial, final = 0.0822702 5.86727e-08 Final line search alpha, max atom move = 1 5.86727e-08 Iterations, force evaluations = 813 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5421 | 2.5421 | 2.5421 | 0.0 | 91.50 Neigh | 0.01219 | 0.01219 | 0.01219 | 0.0 | 0.44 Comm | 0.053869 | 0.053869 | 0.053869 | 0.0 | 1.94 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00080371 | 0.00080371 | 0.00080371 | 0.0 | 0.03 Other | | 0.1691 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 584484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584484 -17.830565 -17.830565 -7.7774831 4.2634667 -3.6448379 -23.951078 -17.830565 0 584500 -17.83093 -17.83093 -0.67174402 -4.4882662 5.2680851 -2.7950509 -17.83093 0 584600 -17.831008 -17.831008 0.43404705 0.27053565 0.72409629 0.30750922 -17.831008 0 584700 -17.831008 -17.831008 -0.066222393 -0.091057983 -0.07938721 -0.028221986 -17.831008 0 584800 -17.831008 -17.831008 -0.0048965487 -0.0080627509 -0.0090053688 0.0023784736 -17.831008 0 584890 -17.831008 -17.831008 -3.2786314e-05 -6.2270262e-05 -2.24433e-05 -1.3645381e-05 -17.831008 0 Loop time of 1.35137 on 1 procs for 406 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 = -17.8305647063 -17.8310084844 -17.8310084844 Force two-norm initial, final = 0.106247 9.3546e-07 Force max component initial, final = 0.10184 2.64673e-07 Final line search alpha, max atom move = 1 2.64673e-07 Iterations, force evaluations = 406 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2868 | 1.2868 | 1.2868 | 0.0 | 95.23 Neigh | 0.018731 | 0.018731 | 0.018731 | 0.0 | 1.39 Comm | 0.011902 | 0.011902 | 0.011902 | 0.0 | 0.88 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.03 Other | | 0.03339 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 42 Dangerous builds = 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 : 584890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584890 -17.838517 -17.838517 -9.8349435 2.9874906 -4.6705722 -27.821749 -17.838517 0 584900 -17.838906 -17.838906 2.0796316 3.5298375 5.4483118 -2.7392544 -17.838906 0 585000 -17.839104 -17.839104 0.095133978 0.161251 0.73440163 -0.6102507 -17.839104 0 585100 -17.839105 -17.839105 -0.035083191 0.014034178 0.0094623097 -0.12874606 -17.839105 0 585200 -17.839105 -17.839105 -0.049598334 0.10004985 -0.21335112 -0.035493735 -17.839105 0 585300 -17.839106 -17.839106 0.014332224 -0.060950891 -0.069543388 0.17349095 -17.839106 0 585400 -17.839106 -17.839106 0.0074531925 0.0058347854 0.0033839581 0.013140834 -17.839106 0 585500 -17.839106 -17.839106 0.0025599506 0.0030935568 0.0045161885 7.0106649e-05 -17.839106 0 585585 -17.839106 -17.839106 -0.00016394697 0.00012376144 6.6999489e-05 -0.00068260185 -17.839106 0 Loop time of 1.93782 on 1 procs for 695 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 = -17.8385170717 -17.8391058429 -17.8391058429 Force two-norm initial, final = 0.122446 3.1888e-06 Force max component initial, final = 0.118263 2.90165e-06 Final line search alpha, max atom move = 1 2.90165e-06 Iterations, force evaluations = 695 1389 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.812 | 1.812 | 1.812 | 0.0 | 93.51 Neigh | 0.021663 | 0.021663 | 0.021663 | 0.0 | 1.12 Comm | 0.01873 | 0.01873 | 0.01873 | 0.0 | 0.97 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.04 Other | | 0.08451 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 585585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585585 -17.847031 -17.847031 -9.445147 4.6596872 -5.2537778 -27.74135 -17.847031 0 585600 -17.847535 -17.847535 -0.085228713 -0.34563883 -1.1793877 1.2693404 -17.847535 0 585700 -17.847637 -17.847637 -0.0063741238 0.32454283 -0.86146144 0.51779625 -17.847637 0 585800 -17.847643 -17.847643 0.051705115 -0.016706378 0.16982966 0.0019920635 -17.847643 0 585900 -17.847644 -17.847644 0.1388133 0.22262413 0.014613615 0.17920216 -17.847644 0 586000 -17.847647 -17.847647 -0.16898959 -0.29250079 0.028725292 -0.24319327 -17.847647 0 586100 -17.847647 -17.847647 -0.033769125 0.022674727 -0.035008799 -0.088973302 -17.847647 0 586200 -17.847647 -17.847647 -0.0095448584 -0.0059195082 -0.04773665 0.025021583 -17.847647 0 586300 -17.847647 -17.847647 -0.034211155 -0.040916441 -0.032499156 -0.029217867 -17.847647 0 586400 -17.847647 -17.847647 0.00081380665 0.0014757498 1.7850199e-05 0.00094781991 -17.847647 0 586477 -17.847647 -17.847647 3.5744766e-05 6.5949949e-05 6.8603305e-05 -2.7318955e-05 -17.847647 0 Loop time of 2.69573 on 1 procs for 892 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 = -17.8470307293 -17.8476471966 -17.8476471966 Force two-norm initial, final = 0.123568 5.61775e-07 Force max component initial, final = 0.117879 2.91434e-07 Final line search alpha, max atom move = 1 2.91434e-07 Iterations, force evaluations = 892 1783 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5148 | 2.5148 | 2.5148 | 0.0 | 93.29 Neigh | 0.017159 | 0.017159 | 0.017159 | 0.0 | 0.64 Comm | 0.051372 | 0.051372 | 0.051372 | 0.0 | 1.91 Output | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.01 Modify | 0.00090265 | 0.00090265 | 0.00090265 | 0.0 | 0.03 Other | | 0.1113 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 41 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586477 -17.855102 -17.855102 -9.1459044 4.0358565 -5.6123681 -25.861202 -17.855102 0 586500 -17.85558 -17.85558 0.10815816 0.43652042 5.5565166 -5.6685625 -17.85558 0 586600 -17.855655 -17.855655 -0.095860634 -0.28449187 -0.066315209 0.063225178 -17.855655 0 586700 -17.855657 -17.855657 0.021660017 -0.0065106407 0.018613127 0.052877563 -17.855657 0 586800 -17.855657 -17.855657 0.0079565619 0.0078195984 -0.0018030195 0.017853107 -17.855657 0 586900 -17.855657 -17.855657 0.0001839093 0.00046863329 0.00069134203 -0.00060824743 -17.855657 0 587000 -17.855657 -17.855657 0.00035644171 0.0003349364 0.0003664899 0.00036789883 -17.855657 0 587043 -17.855657 -17.855657 3.4499128e-05 2.838212e-05 3.2859974e-05 4.225529e-05 -17.855657 0 Loop time of 1.88308 on 1 procs for 566 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 = -17.8551021837 -17.8556566483 -17.8556566483 Force two-norm initial, final = 0.11558 3.10568e-07 Force max component initial, final = 0.109852 1.79499e-07 Final line search alpha, max atom move = 1 1.79499e-07 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8095 | 1.8095 | 1.8095 | 0.0 | 96.09 Neigh | 0.016562 | 0.016562 | 0.016562 | 0.0 | 0.88 Comm | 0.014154 | 0.014154 | 0.014154 | 0.0 | 0.75 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.03 Other | | 0.04225 | | | 2.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 587043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587043 -17.861408 -17.861408 -6.6718855 5.2363901 -5.5829193 -19.669127 -17.861408 0 587100 -17.861709 -17.861709 3.5077515 5.4315815 2.9195937 2.1720791 -17.861709 0 587200 -17.861722 -17.861722 0.13603694 -0.066021706 0.25337866 0.22075388 -17.861722 0 587300 -17.861722 -17.861722 -0.024229015 -0.051317377 0.065388158 -0.086757826 -17.861722 0 587400 -17.861722 -17.861722 0.0079981555 0.0069591017 0.0081729222 0.0088624425 -17.861722 0 587500 -17.861722 -17.861722 0.011944839 0.015599082 0.016491081 0.0037443527 -17.861722 0 587600 -17.861722 -17.861722 -0.00035407175 -0.00052672486 -0.00022355759 -0.0003119328 -17.861722 0 587677 -17.861722 -17.861722 0.00038511861 -7.8378772e-05 0.00061167354 0.00062206105 -17.861722 0 Loop time of 1.84135 on 1 procs for 634 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 = -17.8614077405 -17.8617223609 -17.8617223609 Force two-norm initial, final = 0.0910253 3.74094e-06 Force max component initial, final = 0.0835216 2.64164e-06 Final line search alpha, max atom move = 1 2.64164e-06 Iterations, force evaluations = 634 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7345 | 1.7345 | 1.7345 | 0.0 | 94.20 Neigh | 0.039984 | 0.039984 | 0.039984 | 0.0 | 2.17 Comm | 0.016014 | 0.016014 | 0.016014 | 0.0 | 0.87 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.03 Other | | 0.05013 | | | 2.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 587677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587677 -17.864164 -17.864164 -2.7802302 5.1822057 -4.9690718 -8.5538244 -17.864164 0 587700 -17.864218 -17.864218 0.084903334 0.14084596 0.14774342 -0.033879382 -17.864218 0 587800 -17.864225 -17.864225 -0.017580211 -0.23438229 0.17156472 0.010076933 -17.864225 0 587900 -17.864225 -17.864225 0.057257815 0.0033148431 0.10586139 0.062597216 -17.864225 0 588000 -17.864225 -17.864225 0.0095871936 -0.003300904 0.015449464 0.016613021 -17.864225 0 588100 -17.864225 -17.864225 -0.011532081 0.010032999 -0.035335398 -0.009293843 -17.864225 0 588200 -17.864225 -17.864225 -0.001610221 -0.0020695188 -0.0012843017 -0.0014768424 -17.864225 0 588262 -17.864225 -17.864225 -0.00019707014 3.1517105e-05 -0.00034038794 -0.0002823396 -17.864225 0 Loop time of 1.51594 on 1 procs for 585 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 = -17.8641643255 -17.8642252569 -17.8642252569 Force two-norm initial, final = 0.0479241 2.47148e-06 Force max component initial, final = 0.0363142 1.44511e-06 Final line search alpha, max atom move = 1 1.44511e-06 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4344 | 1.4344 | 1.4344 | 0.0 | 94.62 Neigh | 0.0038519 | 0.0038519 | 0.0038519 | 0.0 | 0.25 Comm | 0.030486 | 0.030486 | 0.030486 | 0.0 | 2.01 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.04 Other | | 0.04647 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 588262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588262 -17.862173 -17.862173 1.7722485 4.6596798 -5.0481219 5.7051875 -17.862173 0 588300 -17.862202 -17.862202 0.04533665 0.127041 0.14341137 -0.13444242 -17.862202 0 588400 -17.862203 -17.862203 -0.0049392676 -0.0037269048 0.012075585 -0.023166483 -17.862203 0 588500 -17.862203 -17.862203 0.10019152 0.063650092 0.13840193 0.098522539 -17.862203 0 588600 -17.862203 -17.862203 -0.065960025 -0.061968757 -0.068639378 -0.067271939 -17.862203 0 588700 -17.862204 -17.862204 0.0024470026 0.00317447 -0.014553386 0.018719924 -17.862204 0 588800 -17.862204 -17.862204 -0.00077364485 -0.0026262314 -0.00084354397 0.0011488408 -17.862204 0 588900 -17.862204 -17.862204 -0.0031198992 -0.0035424608 -0.0014508866 -0.0043663501 -17.862204 0 588985 -17.862204 -17.862204 1.4338247e-05 1.7393193e-05 3.8459909e-05 -1.283836e-05 -17.862204 0 Loop time of 2.10751 on 1 procs for 723 steps with 116 atoms 73.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8621727613 -17.8622035451 -17.8622035451 Force two-norm initial, final = 0.0382784 4.73423e-07 Force max component initial, final = 0.0242185 1.63288e-07 Final line search alpha, max atom move = 0.5 8.16441e-08 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0147 | 2.0147 | 2.0147 | 0.0 | 95.59 Neigh | 0.0024371 | 0.0024371 | 0.0024371 | 0.0 | 0.12 Comm | 0.030161 | 0.030161 | 0.030161 | 0.0 | 1.43 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.03 Other | | 0.05937 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 588985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588985 -17.855273 -17.855273 7.8480368 2.6770646 -2.3495096 23.216555 -17.855273 0 589000 -17.85558 -17.85558 -0.82781586 -2.2179532 0.38708257 -0.65257698 -17.85558 0 589100 -17.855657 -17.855657 0.031447304 0.0036438511 0.015315862 0.075382199 -17.855657 0 589200 -17.855658 -17.855658 -0.018584719 0.015666741 -0.053054134 -0.018366763 -17.855658 0 589300 -17.855658 -17.855658 -0.0045396683 -0.011715209 -0.014564834 0.012661038 -17.855658 0 589400 -17.855658 -17.855658 -7.5669075e-06 0.00067906268 0.0004175412 -0.0011193046 -17.855658 0 589500 -17.855658 -17.855658 2.3931964e-05 0.00010274696 5.9450009e-05 -9.0401079e-05 -17.855658 0 589517 -17.855658 -17.855658 -3.1982492e-05 2.1525056e-05 4.3195339e-05 -0.00016066787 -17.855658 0 Loop time of 1.61666 on 1 procs for 532 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8552725261 -17.8556583464 -17.8556583464 Force two-norm initial, final = 0.101503 7.16229e-07 Force max component initial, final = 0.0985596 6.82031e-07 Final line search alpha, max atom move = 1 6.82031e-07 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5072 | 1.5072 | 1.5072 | 0.0 | 93.23 Neigh | 0.026023 | 0.026023 | 0.026023 | 0.0 | 1.61 Comm | 0.013077 | 0.013077 | 0.013077 | 0.0 | 0.81 Output | 0.00010133 | 0.00010133 | 0.00010133 | 0.0 | 0.01 Modify | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.03 Other | | 0.06972 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 589517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589517 -17.844812 -17.844812 12.803814 2.0464031 -0.70021387 37.065252 -17.844812 0 589600 -17.845718 -17.845718 -0.028303622 -0.52515455 1.4756819 -1.0354382 -17.845718 0 589700 -17.845733 -17.845733 0.2263425 0.49685563 -0.49920834 0.68138021 -17.845733 0 589800 -17.845734 -17.845734 0.17990168 0.17417181 0.31556837 0.049964854 -17.845734 0 589900 -17.845735 -17.845735 0.10695952 -0.19363145 0.27869139 0.23581861 -17.845735 0 590000 -17.845735 -17.845735 0.0081615374 -0.0070542481 0.019291616 0.012247244 -17.845735 0 590100 -17.845735 -17.845735 0.0036664661 0.0026184307 0.0058847168 0.0024962506 -17.845735 0 590200 -17.845735 -17.845735 0.00051358752 0.0006185247 0.00068949996 0.00023273788 -17.845735 0 590300 -17.845735 -17.845735 2.1034456e-05 0.0002071533 7.0694311e-06 -0.00015111936 -17.845735 0 590400 -17.845735 -17.845735 2.4211418e-06 7.8718508e-07 3.2107449e-07 6.1551658e-06 -17.845735 0 590496 -17.845735 -17.845735 -2.9793313e-06 -2.370892e-07 -3.6567969e-06 -5.0441077e-06 -17.845735 0 Loop time of 2.29 on 1 procs for 979 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 = -17.8448119404 -17.8457353549 -17.8457353549 Force two-norm initial, final = 0.160491 2.65642e-08 Force max component initial, final = 0.157391 2.14172e-08 Final line search alpha, max atom move = 1 2.14172e-08 Iterations, force evaluations = 979 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1504 | 2.1504 | 2.1504 | 0.0 | 93.90 Neigh | 0.025412 | 0.025412 | 0.025412 | 0.0 | 1.11 Comm | 0.023774 | 0.023774 | 0.023774 | 0.0 | 1.04 Output | 0.0001936 | 0.0001936 | 0.0001936 | 0.0 | 0.01 Modify | 0.00098658 | 0.00098658 | 0.00098658 | 0.0 | 0.04 Other | | 0.08923 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 590496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 590496 -17.832751 -17.832751 15.784085 1.3371449 0.51604216 45.499068 -17.832751 0 590500 -17.832899 -17.832899 -17.860611 -31.170245 -33.161992 10.750404 -17.832899 0 590600 -17.83407 -17.83407 -0.014707906 -0.15342589 0.0073329321 0.10196924 -17.83407 0 590700 -17.834082 -17.834082 0.094844067 0.026476052 0.24722367 0.010832478 -17.834082 0 590800 -17.834082 -17.834082 0.0036763699 0.0015440599 -0.0071979321 0.016682982 -17.834082 0 590900 -17.834082 -17.834082 0.0089213182 0.0076534379 0.010420616 0.0086899004 -17.834082 0 591000 -17.834082 -17.834082 0.01521963 -0.0071958913 0.032975969 0.019878812 -17.834082 0 591100 -17.834082 -17.834082 -1.5206014e-05 -0.0040304316 0.0030402681 0.00094454542 -17.834082 0 591200 -17.834082 -17.834082 -4.9172061e-05 -0.00050200256 0.00023145432 0.00012303206 -17.834082 0 591300 -17.834082 -17.834082 -2.4011995e-05 -3.9416071e-05 1.689393e-05 -4.9513844e-05 -17.834082 0 591400 -17.834082 -17.834082 2.2526694e-06 1.4799994e-06 -3.6480109e-06 8.9260197e-06 -17.834082 0 591404 -17.834082 -17.834082 4.1792655e-06 5.2784662e-06 3.6356102e-06 3.6237202e-06 -17.834082 0 Loop time of 2.32243 on 1 procs for 908 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 = -17.8327511672 -17.8340821624 -17.8340821624 Force two-norm initial, final = 0.19677 3.15869e-08 Force max component initial, final = 0.193278 2.24359e-08 Final line search alpha, max atom move = 1 2.24359e-08 Iterations, force evaluations = 908 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.187 | 2.187 | 2.187 | 0.0 | 94.17 Neigh | 0.027554 | 0.027554 | 0.027554 | 0.0 | 1.19 Comm | 0.022679 | 0.022679 | 0.022679 | 0.0 | 0.98 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.017107 | 0.017107 | 0.017107 | 0.0 | 0.74 Other | | 0.06788 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 591404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591404 -17.820639 -17.820639 16.099463 -0.93041276 1.0979678 48.130833 -17.820639 0 591500 -17.822075 -17.822075 -1.198296 -1.859035 -0.48779484 -1.2480582 -17.822075 0 591600 -17.822087 -17.822087 -0.14902913 -0.25043564 0.075437997 -0.27208975 -17.822087 0 591700 -17.822087 -17.822087 -0.00051794889 -0.015913325 0.015131922 -0.00077244403 -17.822087 0 591758 -17.822087 -17.822087 -3.1466986e-06 8.5924558e-05 -8.8943167e-05 -6.4214869e-06 -17.822087 0 Loop time of 1.38656 on 1 procs for 354 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 = -17.8206392651 -17.8220869725 -17.8220869725 Force two-norm initial, final = 0.208141 1.19903e-06 Force max component initial, final = 0.204557 3.78181e-07 Final line search alpha, max atom move = 1 3.78181e-07 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2738 | 1.2738 | 1.2738 | 0.0 | 91.87 Neigh | 0.028433 | 0.028433 | 0.028433 | 0.0 | 2.05 Comm | 0.038992 | 0.038992 | 0.038992 | 0.0 | 2.81 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.03 Other | | 0.04485 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 62 Dangerous builds = 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 : 591758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591758 -17.809399 -17.809399 16.164017 -0.58885895 1.9859552 47.094955 -17.809399 0 591800 -17.810692 -17.810692 1.4253329 5.9637572 1.1265833 -2.8143418 -17.810692 0 591900 -17.810763 -17.810763 0.0082155583 -0.065171568 0.016700269 0.073117974 -17.810763 0 592000 -17.810764 -17.810764 -0.060062187 -0.0062609148 -0.14648898 -0.027436666 -17.810764 0 592100 -17.810764 -17.810764 0.01117545 -0.050842146 0.044808035 0.039560459 -17.810764 0 592200 -17.810764 -17.810764 -0.0012121509 0.013020989 0.0078761789 -0.024533621 -17.810764 0 592300 -17.810764 -17.810764 -2.5646854e-05 2.5155811e-05 -3.3147949e-05 -6.8948423e-05 -17.810764 0 592385 -17.810764 -17.810764 -1.6795587e-05 -2.4176791e-05 4.0855944e-05 -6.7065915e-05 -17.810764 0 Loop time of 1.75501 on 1 procs for 627 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 = -17.8093986821 -17.8107635724 -17.8107635724 Force two-norm initial, final = 0.203768 3.63707e-07 Force max component initial, final = 0.200256 2.85171e-07 Final line search alpha, max atom move = 1 2.85171e-07 Iterations, force evaluations = 627 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6395 | 1.6395 | 1.6395 | 0.0 | 93.42 Neigh | 0.019064 | 0.019064 | 0.019064 | 0.0 | 1.09 Comm | 0.032015 | 0.032015 | 0.032015 | 0.0 | 1.82 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.04 Other | | 0.06368 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 48 Dangerous builds = 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 : 592385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592385 -17.806979 -17.806979 4.6589966 1.1248421 -1.3876035 14.239751 -17.806979 0 592400 -17.807088 -17.807088 -1.2472129 -2.2099146 -1.3396069 -0.19211723 -17.807088 0 592500 -17.807114 -17.807114 -0.0024733691 0.0039175926 0.0035088793 -0.014846579 -17.807114 0 592600 -17.807115 -17.807115 -0.027399426 -0.032248823 -0.021913833 -0.028035622 -17.807115 0 592700 -17.807115 -17.807115 -0.00039243147 2.0997267e-05 -0.004118312 0.0029200203 -17.807115 0 592800 -17.807115 -17.807115 0.0042641661 0.0042921808 0.0068739361 0.0016263812 -17.807115 0 592829 -17.807115 -17.807115 -0.00068645391 -0.00090334733 -0.00052212412 -0.00063389029 -17.807115 0 Loop time of 1.93688 on 1 procs for 444 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 = -17.8069794225 -17.8071146155 -17.8071146155 Force two-norm initial, final = 0.0620256 5.28709e-06 Force max component initial, final = 0.060582 3.84384e-06 Final line search alpha, max atom move = 1 3.84384e-06 Iterations, force evaluations = 444 886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8472 | 1.8472 | 1.8472 | 0.0 | 95.37 Neigh | 0.023411 | 0.023411 | 0.023411 | 0.0 | 1.21 Comm | 0.011875 | 0.011875 | 0.011875 | 0.0 | 0.61 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.02 Other | | 0.05381 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592829 -17.795807 -17.795807 14.418007 -2.5107248 1.4136061 44.351141 -17.795807 0 592900 -17.79694 -17.79694 0.7972806 -1.9717722 1.5780479 2.7855661 -17.79694 0 593000 -17.796979 -17.796979 0.013117835 0.041942346 0.0064684226 -0.0090572634 -17.796979 0 593100 -17.796979 -17.796979 0.039277191 0.046858645 0.014168651 0.056804277 -17.796979 0 593200 -17.796979 -17.796979 -0.0041230288 0.0035656137 -0.010210888 -0.0057238121 -17.796979 0 593300 -17.796979 -17.796979 0.00042309535 -0.00018694187 -0.00016704992 0.0016232778 -17.796979 0 593392 -17.796979 -17.796979 0.00065628731 -7.3057568e-05 0.00073036344 0.001311556 -17.796979 0 Loop time of 1.33668 on 1 procs for 563 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 = -17.795806662 -17.7969793897 -17.7969793897 Force two-norm initial, final = 0.192025 6.42089e-06 Force max component initial, final = 0.188721 5.58073e-06 Final line search alpha, max atom move = 1 5.58073e-06 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2344 | 1.2344 | 1.2344 | 0.0 | 92.35 Neigh | 0.036534 | 0.036534 | 0.036534 | 0.0 | 2.73 Comm | 0.014314 | 0.014314 | 0.014314 | 0.0 | 1.07 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.04 Other | | 0.05085 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 593392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593392 -17.787399 -17.787399 12.074441 -2.4860089 0.93914459 37.770187 -17.787399 0 593400 -17.788 -17.788 -1.561567 -1.5286656 -1.6205632 -1.5354723 -17.788 0 593500 -17.788271 -17.788271 0.2378335 0.067439771 0.52311115 0.12294959 -17.788271 0 593600 -17.788273 -17.788273 -0.020046674 0.13537423 -0.20940118 0.013886927 -17.788273 0 593700 -17.788273 -17.788273 0.0082667772 -0.054223291 0.12710706 -0.048083438 -17.788273 0 593800 -17.788274 -17.788274 0.021495959 0.022341725 0.065253736 -0.023107582 -17.788274 0 593900 -17.788274 -17.788274 0.04006213 0.026030995 0.021461214 0.072694181 -17.788274 0 594000 -17.788274 -17.788274 0.022983796 0.038441372 -0.011406682 0.041916698 -17.788274 0 594100 -17.788274 -17.788274 -0.0073250126 -0.0092483365 -0.096106644 0.083379942 -17.788274 0 594200 -17.788274 -17.788274 0.00055592759 0.00085743915 -0.00070690699 0.0015172506 -17.788274 0 594300 -17.788274 -17.788274 0.00029677147 0.0013359918 0.0017349545 -0.0021806319 -17.788274 0 594400 -17.788274 -17.788274 -5.7296778e-07 -9.8054808e-05 -1.8197871e-05 0.00011453378 -17.788274 0 594463 -17.788274 -17.788274 4.8760695e-05 6.5923251e-05 6.4052507e-05 1.6306326e-05 -17.788274 0 Loop time of 4.01134 on 1 procs for 1071 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7873993674 -17.7882737677 -17.7882737677 Force two-norm initial, final = 0.163697 4.16511e-07 Force max component initial, final = 0.160798 2.80791e-07 Final line search alpha, max atom move = 1 2.80791e-07 Iterations, force evaluations = 1071 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7753 | 3.7753 | 3.7753 | 0.0 | 94.12 Neigh | 0.015222 | 0.015222 | 0.015222 | 0.0 | 0.38 Comm | 0.042345 | 0.042345 | 0.042345 | 0.0 | 1.06 Output | 0.00022721 | 0.00022721 | 0.00022721 | 0.0 | 0.01 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.03 Other | | 0.1771 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 594463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594463 -17.780384 -17.780384 10.06211 -2.4102177 0.83027132 31.766278 -17.780384 0 594500 -17.78095 -17.78095 0.9740962 -2.6049147 3.7741671 1.7530361 -17.78095 0 594600 -17.781005 -17.781005 0.28267552 0.029753398 0.54556087 0.27271231 -17.781005 0 594700 -17.781007 -17.781007 0.1744317 0.23834172 0.22990239 0.055050995 -17.781007 0 594800 -17.781007 -17.781007 -0.055904507 0.03446624 -0.094441569 -0.10773819 -17.781007 0 594900 -17.781007 -17.781007 -0.00063821177 -0.025216016 0.0095727541 0.013728626 -17.781007 0 595000 -17.781007 -17.781007 -0.029323492 -0.032096304 0.021691702 -0.077565874 -17.781007 0 595100 -17.781007 -17.781007 0.0067177669 -0.009664389 0.014136018 0.015681672 -17.781007 0 595200 -17.781007 -17.781007 -0.0095421009 -0.017322918 -0.00080338266 -0.010500002 -17.781007 0 595300 -17.781007 -17.781007 -0.0026374777 -0.0049305494 -0.0038590442 0.00087716037 -17.781007 0 595400 -17.781007 -17.781007 -3.8008997e-05 5.340068e-05 -0.00016085575 -6.5719227e-06 -17.781007 0 595469 -17.781007 -17.781007 -1.2637315e-06 -5.0626443e-06 1.6263519e-06 -3.5490226e-07 -17.781007 0 Loop time of 3.40906 on 1 procs for 1006 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7803836124 -17.7810071008 -17.7810071008 Force two-norm initial, final = 0.137787 2.3393e-08 Force max component initial, final = 0.135296 2.15713e-08 Final line search alpha, max atom move = 1 2.15713e-08 Iterations, force evaluations = 1006 2011 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2367 | 3.2367 | 3.2367 | 0.0 | 94.94 Neigh | 0.014525 | 0.014525 | 0.014525 | 0.0 | 0.43 Comm | 0.02363 | 0.02363 | 0.02363 | 0.0 | 0.69 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.03 Other | | 0.133 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 595469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 595469 -17.77479 -17.77479 7.2991919 -2.7795282 0.18370816 24.493396 -17.77479 0 595500 -17.775153 -17.775153 -0.32568039 -0.78995554 -0.37669334 0.1896077 -17.775153 0 595600 -17.775181 -17.775181 0.046576134 0.089040429 0.14556648 -0.094878511 -17.775181 0 595700 -17.775181 -17.775181 -0.008738875 -0.0054513823 -0.036845403 0.01608016 -17.775181 0 595800 -17.775181 -17.775181 -0.0038854207 -0.018047491 0.0037857881 0.0026054403 -17.775181 0 595900 -17.775181 -17.775181 -0.00085281122 0.00037912183 -0.003561904 0.00062434846 -17.775181 0 596000 -17.775181 -17.775181 -0.001432464 4.4706666e-05 -0.0015565836 -0.0027855151 -17.775181 0 596045 -17.775181 -17.775181 0.00023591337 0.00066159911 -7.7151792e-05 0.0001232928 -17.775181 0 Loop time of 1.59183 on 1 procs for 576 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 = -17.7747902524 -17.7751814939 -17.7751814939 Force two-norm initial, final = 0.106692 2.92676e-06 Force max component initial, final = 0.104359 2.81979e-06 Final line search alpha, max atom move = 1 2.81979e-06 Iterations, force evaluations = 576 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5259 | 1.5259 | 1.5259 | 0.0 | 95.86 Neigh | 0.010636 | 0.010636 | 0.010636 | 0.0 | 0.67 Comm | 0.0135 | 0.0135 | 0.0135 | 0.0 | 0.85 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.03 Other | | 0.04114 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 596045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596045 -17.770508 -17.770508 6.1277122 -1.754866 0.5056377 19.632365 -17.770508 0 596100 -17.770743 -17.770743 0.13749349 0.56029009 0.18129498 -0.32910462 -17.770743 0 596200 -17.77075 -17.77075 -0.10661461 -0.90607611 0.5669589 0.019273378 -17.77075 0 596300 -17.770752 -17.770752 -0.056184311 0.082166874 -0.14104617 -0.10967364 -17.770752 0 596400 -17.770752 -17.770752 -0.026265048 -0.017948635 -0.023016951 -0.037829558 -17.770752 0 596500 -17.770752 -17.770752 -0.020210468 -0.040714984 -0.022105492 0.0021890738 -17.770752 0 596600 -17.770752 -17.770752 -0.0087469004 -0.0071803355 -0.011565891 -0.0074944751 -17.770752 0 596661 -17.770752 -17.770752 0.00024668197 0.00024451278 -8.3930279e-05 0.0005794634 -17.770752 0 Loop time of 2.13058 on 1 procs for 616 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 = -17.770508237 -17.7707522068 -17.7707522068 Force two-norm initial, final = 0.0852651 2.74717e-06 Force max component initial, final = 0.0836715 2.46963e-06 Final line search alpha, max atom move = 1 2.46963e-06 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.967 | 1.967 | 1.967 | 0.0 | 92.32 Neigh | 0.0092528 | 0.0092528 | 0.0092528 | 0.0 | 0.43 Comm | 0.014885 | 0.014885 | 0.014885 | 0.0 | 0.70 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.016362 | 0.016362 | 0.016362 | 0.0 | 0.77 Other | | 0.1229 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 596661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596661 -17.76752 -17.76752 4.2758813 -1.2766332 0.34744178 13.756835 -17.76752 0 596700 -17.767634 -17.767634 -0.23978124 -0.31463323 -0.23137007 -0.17334043 -17.767634 0 596800 -17.767641 -17.767641 -0.24393196 -0.28194876 -0.26649254 -0.18335459 -17.767641 0 596900 -17.767641 -17.767641 -0.018304671 -0.0027436761 -0.0036981504 -0.048472187 -17.767641 0 597000 -17.767642 -17.767642 0.0060155233 0.017133641 0.014556112 -0.013643184 -17.767642 0 597100 -17.767642 -17.767642 -0.0016721918 -0.0035707883 -0.004548445 0.0031026579 -17.767642 0 597200 -17.767642 -17.767642 -3.8851778e-05 -4.9138629e-05 -2.7434419e-05 -3.9982287e-05 -17.767642 0 597300 -17.767642 -17.767642 6.2203895e-08 3.017463e-08 -2.2692103e-07 3.8335809e-07 -17.767642 0 597367 -17.767642 -17.767642 4.3877289e-10 8.2457011e-11 -1.5494185e-09 2.7832801e-09 -17.767642 0 Loop time of 2.01056 on 1 procs for 706 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.767519889 -17.7676415129 -17.7676415129 Force two-norm initial, final = 0.0597688 2.35611e-10 Force max component initial, final = 0.0586447 5.37317e-11 Final line search alpha, max atom move = 0.5 2.68658e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9044 | 1.9044 | 1.9044 | 0.0 | 94.72 Neigh | 0.0048339 | 0.0048339 | 0.0048339 | 0.0 | 0.24 Comm | 0.016373 | 0.016373 | 0.016373 | 0.0 | 0.81 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.03 Other | | 0.08419 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 12 Dangerous builds = 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 : 597367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597367 -17.765764 -17.765764 2.5006621 -0.75545768 0.19160845 8.0658357 -17.765764 0 597400 -17.765804 -17.765804 0.031974527 -0.038023926 0.017224038 0.11672347 -17.765804 0 597500 -17.765807 -17.765807 -0.026564468 0.0085964183 -0.073314739 -0.014975084 -17.765807 0 597600 -17.765807 -17.765807 -0.020382394 -0.047533141 -0.0011002357 -0.012513806 -17.765807 0 597700 -17.765807 -17.765807 -0.018040352 0.028679879 -0.028746453 -0.05405448 -17.765807 0 597800 -17.765807 -17.765807 -0.002651464 -0.00942341 0.0044221438 -0.0029531257 -17.765807 0 597900 -17.765807 -17.765807 0.00037125671 0.00074191836 0.00044792856 -7.6076809e-05 -17.765807 0 598000 -17.765807 -17.765807 -5.1699318e-06 -5.3973947e-06 -5.8644587e-06 -4.2479421e-06 -17.765807 0 598100 -17.765807 -17.765807 2.5202253e-07 3.12714e-07 2.2852319e-07 2.148304e-07 -17.765807 0 598135 -17.765807 -17.765807 -2.0890745e-06 -3.7290662e-06 1.0720085e-06 -3.6101658e-06 -17.765807 0 Loop time of 2.07631 on 1 procs for 768 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 = -17.7657644006 -17.765806915 -17.765806915 Force two-norm initial, final = 0.035047 2.28322e-08 Force max component initial, final = 0.0343902 1.59013e-08 Final line search alpha, max atom move = 1 1.59013e-08 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9767 | 1.9767 | 1.9767 | 0.0 | 95.20 Neigh | 0.0030828 | 0.0030828 | 0.0030828 | 0.0 | 0.15 Comm | 0.01908 | 0.01908 | 0.01908 | 0.0 | 0.92 Output | 0.00015545 | 0.00015545 | 0.00015545 | 0.0 | 0.01 Modify | 0.00080204 | 0.00080204 | 0.00080204 | 0.0 | 0.04 Other | | 0.07646 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 598135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598135 -17.765217 -17.765217 0.7914909 -0.21980389 0.03975721 2.5545194 -17.765217 0 598200 -17.765221 -17.765221 -0.0029000787 0.019110233 0.031900916 -0.059711385 -17.765221 0 598300 -17.765221 -17.765221 -0.018491249 -0.020551602 0.014455903 -0.049378047 -17.765221 0 598400 -17.765221 -17.765221 -0.00055360097 -0.0066281228 0.0017722551 0.0031950648 -17.765221 0 598500 -17.765221 -17.765221 0.0047507575 0.0067913711 0.0086896644 -0.0012287632 -17.765221 0 598600 -17.765221 -17.765221 0.00055115308 0.0015325105 -0.00024086372 0.00036181246 -17.765221 0 598700 -17.765221 -17.765221 0.0002364594 0.00033744413 7.0871478e-05 0.00030106258 -17.765221 0 598800 -17.765221 -17.765221 3.7615194e-05 -4.8889379e-06 4.856213e-05 6.9172391e-05 -17.765221 0 598841 -17.765221 -17.765221 -1.7522891e-08 -1.5977458e-08 -7.3809377e-08 3.7218162e-08 -17.765221 0 Loop time of 2.2755 on 1 procs for 706 steps with 116 atoms 65.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7652168262 -17.765221171 -17.765221171 Force two-norm initial, final = 0.0110914 4.0648e-08 Force max component initial, final = 0.0108928 7.18143e-09 Final line search alpha, max atom move = 0.5 3.59072e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1818 | 2.1818 | 2.1818 | 0.0 | 95.88 Neigh | 0.0014031 | 0.0014031 | 0.0014031 | 0.0 | 0.06 Comm | 0.017443 | 0.017443 | 0.017443 | 0.0 | 0.77 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.0008359 | 0.0008359 | 0.0008359 | 0.0 | 0.04 Other | | 0.07388 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598841 -17.76587 -17.76587 -0.86627357 0.30699722 -0.1077312 -2.7980867 -17.76587 0 598900 -17.765875 -17.765875 0.042651775 0.052354126 0.11971581 -0.044114613 -17.765875 0 599000 -17.765875 -17.765875 0.0019099817 -0.006223752 0.012765409 -0.00081171215 -17.765875 0 599100 -17.765875 -17.765875 -2.1579002e-06 -0.00061844824 0.00019394868 0.00041802586 -17.765875 0 599200 -17.765875 -17.765875 1.8199893e-08 1.1470361e-05 -1.2183424e-05 7.6766243e-07 -17.765875 0 599201 -17.765875 -17.765875 1.8199893e-08 1.1470361e-05 -1.2183424e-05 7.6766243e-07 -17.765875 0 Loop time of 1.23624 on 1 procs for 360 steps with 116 atoms 56.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7658697888 -17.7658750778 -17.7658750778 Force two-norm initial, final = 0.0121824 8.50534e-08 Force max component initial, final = 0.0119318 5.19516e-08 Final line search alpha, max atom move = 0.5 2.59758e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1752 | 1.1752 | 1.1752 | 0.0 | 95.07 Neigh | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.08 Comm | 0.0082686 | 0.0082686 | 0.0082686 | 0.0 | 0.67 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.03 Other | | 0.05128 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15528 Ave neighs/atom = 133.862 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599201 -17.767734 -17.767734 -2.4874505 0.80474634 -0.25100634 -8.0160915 -17.767734 0 599300 -17.767778 -17.767778 0.39947619 -0.020547586 0.55401752 0.66495863 -17.767778 0 599400 -17.767778 -17.767778 0.01012729 0.037428019 0.01103857 -0.018084718 -17.767778 0 599500 -17.767778 -17.767778 0.0052902985 0.0080967416 0.0078973077 -0.00012315364 -17.767778 0 599576 -17.767778 -17.767778 -1.319777e-06 2.1918775e-05 -2.2017867e-05 -3.8602386e-06 -17.767778 0 Loop time of 0.903731 on 1 procs for 375 steps with 116 atoms 80.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.767733948 -17.7677782383 -17.7677782383 Force two-norm initial, final = 0.0348601 4.06798e-07 Force max component initial, final = 0.0341815 9.38775e-08 Final line search alpha, max atom move = 0.5 4.69387e-08 Iterations, force evaluations = 375 749 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86123 | 0.86123 | 0.86123 | 0.0 | 95.30 Neigh | 0.005126 | 0.005126 | 0.005126 | 0.0 | 0.57 Comm | 0.009295 | 0.009295 | 0.009295 | 0.0 | 1.03 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.04 Other | | 0.02763 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 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 : 599576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599576 -17.770837 -17.770837 -4.0851219 1.2539377 -0.38979198 -13.119512 -17.770837 0 599600 -17.770943 -17.770943 -0.19546698 -0.22787118 -0.21638425 -0.14214552 -17.770943 0 599700 -17.770957 -17.770957 0.19791341 0.016396381 0.11582492 0.46151894 -17.770957 0 599800 -17.770958 -17.770958 0.00042292116 0.049953006 0.035502401 -0.084186644 -17.770958 0 599900 -17.770958 -17.770958 -0.088027638 -0.081668314 -0.080607091 -0.10180751 -17.770958 0 600000 -17.770958 -17.770958 0.0041996765 -0.0048890754 -0.0081282815 0.025616386 -17.770958 0 600100 -17.770958 -17.770958 0.00035480108 -0.0025326251 -0.00082765878 0.0044246872 -17.770958 0 600118 -17.770958 -17.770958 7.473473e-06 1.7275998e-05 5.8972546e-05 -5.3828125e-05 -17.770958 0 Loop time of 1.91293 on 1 procs for 542 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7708371481 -17.7709581835 -17.7709581835 Force two-norm initial, final = 0.0570235 4.81134e-07 Force max component initial, final = 0.055937 2.51398e-07 Final line search alpha, max atom move = 1 2.51398e-07 Iterations, force evaluations = 542 1083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7719 | 1.7719 | 1.7719 | 0.0 | 92.63 Neigh | 0.0085845 | 0.0085845 | 0.0085845 | 0.0 | 0.45 Comm | 0.041503 | 0.041503 | 0.041503 | 0.0 | 2.17 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.03 Other | | 0.09016 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 600118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600118 -17.775222 -17.775222 -5.6684305 1.6337258 -0.52244426 -18.116573 -17.775222 0 600200 -17.775454 -17.775454 0.20784081 -0.20673338 0.42845162 0.40180421 -17.775454 0 600300 -17.775456 -17.775456 0.13794192 -0.026371272 0.03470982 0.40548721 -17.775456 0 600400 -17.775457 -17.775457 0.13758294 0.2239469 0.16919829 0.019603625 -17.775457 0 600500 -17.775457 -17.775457 0.00078364267 0.010372581 0.0067962366 -0.014817889 -17.775457 0 600600 -17.775457 -17.775457 0.0012280928 -0.00029761017 -0.0049252546 0.0089071431 -17.775457 0 600700 -17.775457 -17.775457 1.7548925e-05 -0.0012171751 0.00099199462 0.00027782722 -17.775457 0 600791 -17.775457 -17.775457 -6.7002848e-06 0.00022253262 -0.0001589723 -8.3661181e-05 -17.775457 0 Loop time of 2.64109 on 1 procs for 673 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 = -17.7752218555 -17.7754574364 -17.7754574364 Force two-norm initial, final = 0.0786993 1.39818e-06 Force max component initial, final = 0.0772292 9.48381e-07 Final line search alpha, max atom move = 1 9.48381e-07 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4764 | 2.4764 | 2.4764 | 0.0 | 93.76 Neigh | 0.028207 | 0.028207 | 0.028207 | 0.0 | 1.07 Comm | 0.029208 | 0.029208 | 0.029208 | 0.0 | 1.11 Output | 0.00011039 | 0.00011039 | 0.00011039 | 0.0 | 0.00 Modify | 0.00067878 | 0.00067878 | 0.00067878 | 0.0 | 0.03 Other | | 0.1065 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 600791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600791 -17.780949 -17.780949 -6.4952519 2.8732447 -0.49063207 -21.868368 -17.780949 0 600800 -17.781206 -17.781206 3.0356146 3.0641835 9.5270306 -3.4843703 -17.781206 0 600900 -17.781317 -17.781317 -0.02695748 0.73339504 -0.12708753 -0.68717995 -17.781317 0 601000 -17.781325 -17.781325 -0.29319875 0.17248377 -0.50077342 -0.55130659 -17.781325 0 601100 -17.781327 -17.781327 -0.11717063 0.049434691 -0.18393106 -0.21701553 -17.781327 0 601200 -17.781327 -17.781327 -0.012418124 0.011806075 -0.0026948225 -0.046365624 -17.781327 0 601300 -17.781327 -17.781327 -0.0029231211 -0.0098255355 -0.016387199 0.017443372 -17.781327 0 601400 -17.781327 -17.781327 0.022214086 0.047158723 0.039560459 -0.020076923 -17.781327 0 601500 -17.781327 -17.781327 0.0065528318 0.021837473 0.021982345 -0.024161322 -17.781327 0 601600 -17.781327 -17.781327 0.00036190176 -0.00025272326 0.0011189048 0.0002195238 -17.781327 0 601700 -17.781327 -17.781327 1.1784684e-05 8.6508177e-06 8.9334612e-06 1.7769773e-05 -17.781327 0 601800 -17.781327 -17.781327 2.6946492e-07 1.2319082e-07 1.8494714e-07 5.0025679e-07 -17.781327 0 601848 -17.781327 -17.781327 5.4469349e-10 1.8010881e-08 -1.6239496e-08 -1.3730451e-10 -17.781327 0 Loop time of 3.83127 on 1 procs for 1057 steps with 116 atoms 54.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7809489221 -17.7813271823 -17.7813271823 Force two-norm initial, final = 0.0954969 2.60983e-09 Force max component initial, final = 0.0931999 5.17672e-10 Final line search alpha, max atom move = 0.5 2.58836e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5709 | 3.5709 | 3.5709 | 0.0 | 93.20 Neigh | 0.012103 | 0.012103 | 0.012103 | 0.0 | 0.32 Comm | 0.058129 | 0.058129 | 0.058129 | 0.0 | 1.52 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.017282 | 0.017282 | 0.017282 | 0.0 | 0.45 Other | | 0.1727 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 601848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601848 -17.788117 -17.788117 -8.0746814 3.0218625 -0.60330523 -26.642602 -17.788117 0 601900 -17.788646 -17.788646 0.070694312 -0.64973188 -3.4849518 4.3467666 -17.788646 0 602000 -17.788669 -17.788669 -0.043936718 0.010805775 -0.16574835 0.023132421 -17.788669 0 602100 -17.788669 -17.788669 0.0042987306 0.018938328 0.0011901021 -0.007232238 -17.788669 0 602200 -17.788669 -17.788669 4.0743054e-05 -2.6291619e-05 0.00013732387 1.1196909e-05 -17.788669 0 602300 -17.788669 -17.788669 3.8248305e-05 1.8398925e-05 1.4226817e-05 8.2119172e-05 -17.788669 0 602398 -17.788669 -17.788669 3.2371645e-06 2.828821e-07 4.4077784e-06 5.0208332e-06 -17.788669 0 Loop time of 2.35452 on 1 procs for 550 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 = -17.7881169686 -17.7886694179 -17.7886694179 Force two-norm initial, final = 0.116064 3.99164e-08 Force max component initial, final = 0.113512 2.13918e-08 Final line search alpha, max atom move = 1 2.13918e-08 Iterations, force evaluations = 550 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2067 | 2.2067 | 2.2067 | 0.0 | 93.72 Neigh | 0.042242 | 0.042242 | 0.042242 | 0.0 | 1.79 Comm | 0.03981 | 0.03981 | 0.03981 | 0.0 | 1.69 Output | 0.00010562 | 0.00010562 | 0.00010562 | 0.0 | 0.00 Modify | 0.00059915 | 0.00059915 | 0.00059915 | 0.0 | 0.03 Other | | 0.06507 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602398 -17.796665 -17.796665 -10.292162 2.0451965 -0.8277624 -32.093919 -17.796665 0 602400 -17.796702 -17.796702 -2.8259831 -3.5541868 -3.6638991 -1.2598634 -17.796702 0 602500 -17.797449 -17.797449 0.15790305 0.65811457 -0.01520581 -0.16919961 -17.797449 0 602600 -17.797452 -17.797452 -0.010357915 -0.082616916 0.13845031 -0.086907146 -17.797452 0 602700 -17.797453 -17.797453 0.15243647 0.22669889 -0.042943791 0.27355429 -17.797453 0 602800 -17.797455 -17.797455 -0.014917238 -0.016392116 -0.023246954 -0.005112646 -17.797455 0 602900 -17.797455 -17.797455 0.016231543 0.025800988 0.05316313 -0.03026949 -17.797455 0 603000 -17.797455 -17.797455 0.0007235472 -0.0029847547 -0.0080441981 0.013199594 -17.797455 0 603100 -17.797455 -17.797455 -0.00047534758 -4.9544005e-05 -6.3425563e-05 -0.0013130732 -17.797455 0 603200 -17.797455 -17.797455 -0.00094232648 -0.0008943295 -0.0011289936 -0.00080365633 -17.797455 0 603300 -17.797455 -17.797455 0.00088788715 0.0019273718 0.00060899737 0.00012729225 -17.797455 0 603400 -17.797455 -17.797455 0.00018022769 0.00052169414 -0.00016871449 0.00018770343 -17.797455 0 603500 -17.797455 -17.797455 1.3719057e-06 2.5283859e-06 7.6897312e-07 8.1835813e-07 -17.797455 0 603533 -17.797455 -17.797455 -3.1425923e-07 -2.3026267e-07 -9.4648863e-08 -6.1786615e-07 -17.797455 0 Loop time of 4.4019 on 1 procs for 1135 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 = -17.7966648056 -17.7974549829 -17.7974549829 Force two-norm initial, final = 0.139094 3.00211e-09 Force max component initial, final = 0.136689 2.63154e-09 Final line search alpha, max atom move = 1 2.63154e-09 Iterations, force evaluations = 1135 2265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1263 | 4.1263 | 4.1263 | 0.0 | 93.74 Neigh | 0.062357 | 0.062357 | 0.062357 | 0.0 | 1.42 Comm | 0.055574 | 0.055574 | 0.055574 | 0.0 | 1.26 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0175 | 0.0175 | 0.0175 | 0.0 | 0.40 Other | | 0.1399 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 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 : 603533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603533 -17.806643 -17.806643 -11.301803 2.5407711 -0.60638485 -35.839795 -17.806643 0 603600 -17.807651 -17.807651 -0.14747365 -0.59909477 -0.21820225 0.37487605 -17.807651 0 603700 -17.807681 -17.807681 0.098657651 0.10185806 0.076168451 0.11794644 -17.807681 0 603800 -17.807682 -17.807682 -0.017538484 0.0094245582 0.013440244 -0.075480254 -17.807682 0 603900 -17.807682 -17.807682 0.0099081889 -0.1238184 0.042876678 0.11066629 -17.807682 0 604000 -17.807682 -17.807682 -0.0017668601 -0.0069345337 -0.0019813052 0.0036152585 -17.807682 0 604100 -17.807682 -17.807682 -0.00041160481 -0.00032895512 -0.0003476961 -0.00055816322 -17.807682 0 604200 -17.807682 -17.807682 -0.00010302141 0.00021607317 -0.00045337595 -7.1761467e-05 -17.807682 0 604218 -17.807682 -17.807682 1.7630772e-05 2.8092207e-05 2.9065214e-05 -4.2651049e-06 -17.807682 0 Loop time of 2.59093 on 1 procs for 685 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8066433979 -17.8076820333 -17.8076820333 Force two-norm initial, final = 0.15536 2.90226e-07 Force max component initial, final = 0.152576 1.2368e-07 Final line search alpha, max atom move = 0.5 6.18398e-08 Iterations, force evaluations = 685 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3866 | 2.3866 | 2.3866 | 0.0 | 92.11 Neigh | 0.063511 | 0.063511 | 0.063511 | 0.0 | 2.45 Comm | 0.047643 | 0.047643 | 0.047643 | 0.0 | 1.84 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.00 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.03 Other | | 0.09237 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 604218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604218 -17.818051 -17.818051 -12.52465 1.4324826 -0.74234412 -38.264089 -17.818051 0 604300 -17.819233 -17.819233 0.61518525 0.46807226 0.41117035 0.96631315 -17.819233 0 604400 -17.819253 -17.819253 0.039943597 0.058619062 0.016158175 0.045053555 -17.819253 0 604500 -17.819253 -17.819253 0.08004856 0.024135442 0.17632743 0.039682809 -17.819253 0 604600 -17.819254 -17.819254 -0.0044190268 -0.049052759 0.023199929 0.01259575 -17.819254 0 604700 -17.819254 -17.819254 0.0007476245 -0.0010597985 0.0025800034 0.00072266858 -17.819254 0 604800 -17.819254 -17.819254 -0.0026157116 -0.0045230208 -0.0073995675 0.0040754535 -17.819254 0 604900 -17.819254 -17.819254 0.0016428522 0.0017762035 0.0016581459 0.0014942071 -17.819254 0 605000 -17.819254 -17.819254 -5.1783032e-05 -0.00017212311 -0.00016231273 0.00017908675 -17.819254 0 605082 -17.819254 -17.819254 -0.00019765883 -6.5436502e-05 -3.8300424e-06 -0.00052370995 -17.819254 0 Loop time of 2.27219 on 1 procs for 864 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8180513463 -17.8192537796 -17.8192537796 Force two-norm initial, final = 0.165669 2.28219e-06 Force max component initial, final = 0.162815 2.22849e-06 Final line search alpha, max atom move = 1 2.22849e-06 Iterations, force evaluations = 864 1727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1607 | 2.1607 | 2.1607 | 0.0 | 95.09 Neigh | 0.020939 | 0.020939 | 0.020939 | 0.0 | 0.92 Comm | 0.022004 | 0.022004 | 0.022004 | 0.0 | 0.97 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00087547 | 0.00087547 | 0.00087547 | 0.0 | 0.04 Other | | 0.06752 | | | 2.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 605082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605082 -17.830398 -17.830398 -14.729822 -1.0069374 -1.2867263 -41.895802 -17.830398 0 605100 -17.831594 -17.831594 -6.8798445 -7.1653459 -7.1557342 -6.3184533 -17.831594 0 605200 -17.831792 -17.831792 -0.19611842 -0.46761544 0.67170345 -0.79244327 -17.831792 0 605300 -17.831793 -17.831793 0.013462013 0.017619129 -0.011927041 0.034693951 -17.831793 0 605400 -17.831794 -17.831794 0.010469884 0.0085480366 -0.021110662 0.043972278 -17.831794 0 605500 -17.831794 -17.831794 0.0067288746 0.011988859 0.0034052665 0.0047924984 -17.831794 0 605600 -17.831794 -17.831794 0.012681982 0.0027544938 0.037259501 -0.0019680496 -17.831794 0 605700 -17.831794 -17.831794 0.00058950647 0.00076919975 0.00022899726 0.00077032241 -17.831794 0 605800 -17.831794 -17.831794 9.8692141e-05 -0.0011865811 0.00010122075 0.0013814368 -17.831794 0 605900 -17.831794 -17.831794 -0.00048223146 -0.00044219251 -0.00041823942 -0.00058626245 -17.831794 0 606000 -17.831794 -17.831794 6.6408513e-06 5.3920483e-06 1.7560114e-05 -3.0296083e-06 -17.831794 0 606100 -17.831794 -17.831794 4.5288059e-07 4.7797995e-07 -5.0799814e-08 9.3146165e-07 -17.831794 0 606188 -17.831794 -17.831794 -1.3724576e-07 -1.7254997e-07 -8.270374e-08 -1.5648358e-07 -17.831794 0 Loop time of 3.41555 on 1 procs for 1106 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 = -17.8303978533 -17.8317943409 -17.8317943409 Force two-norm initial, final = 0.181127 1.78854e-09 Force max component initial, final = 0.178177 7.33341e-10 Final line search alpha, max atom move = 1 7.33341e-10 Iterations, force evaluations = 1106 2209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2064 | 3.2064 | 3.2064 | 0.0 | 93.88 Neigh | 0.026839 | 0.026839 | 0.026839 | 0.0 | 0.79 Comm | 0.027902 | 0.027902 | 0.027902 | 0.0 | 0.82 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0011833 | 0.0011833 | 0.0011833 | 0.0 | 0.03 Other | | 0.153 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 57 Dangerous builds = 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 : 606188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606188 -17.843117 -17.843117 -13.953291 -1.7432658 -0.063080012 -40.053526 -17.843117 0 606200 -17.844183 -17.844183 -2.3602805 -3.6696133 -3.6746279 0.26339976 -17.844183 0 606300 -17.844433 -17.844433 -0.31222925 -0.51897558 -0.019044683 -0.39866749 -17.844433 0 606400 -17.844438 -17.844438 -0.015378259 -0.010483887 -0.015977807 -0.019673082 -17.844438 0 606500 -17.844439 -17.844439 0.0042098642 0.0052731069 0.0066856831 0.00067080266 -17.844439 0 606600 -17.844439 -17.844439 0.0038467091 0.0022678862 0.0015812311 0.00769101 -17.844439 0 606700 -17.844439 -17.844439 -0.0049689973 -0.0052534305 -0.0049422819 -0.0047112795 -17.844439 0 606800 -17.844439 -17.844439 0.00047431203 0.0008212923 0.00082777381 -0.00022613003 -17.844439 0 606840 -17.844439 -17.844439 3.675557e-06 -8.4030772e-05 -7.7289764e-05 0.00017234721 -17.844439 0 Loop time of 2.40421 on 1 procs for 652 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 = -17.8431169622 -17.8444389348 -17.8444389348 Force two-norm initial, final = 0.17328 8.92391e-07 Force max component initial, final = 0.170245 7.32597e-07 Final line search alpha, max atom move = 1 7.32597e-07 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1753 | 2.1753 | 2.1753 | 0.0 | 90.48 Neigh | 0.073404 | 0.073404 | 0.073404 | 0.0 | 3.05 Comm | 0.066398 | 0.066398 | 0.066398 | 0.0 | 2.76 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.03 Other | | 0.08824 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 66 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 : 606840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606840 -17.854748 -17.854748 -12.223138 -2.3433246 0.97275122 -35.29884 -17.854748 0 606900 -17.855704 -17.855704 -0.21880725 -1.2389442 1.5445157 -0.96199318 -17.855704 0 607000 -17.855777 -17.855777 -0.16103593 1.090249 -0.44966461 -1.1236922 -17.855777 0 607100 -17.855779 -17.855779 0.015350042 0.053861026 -0.015911228 0.008100327 -17.855779 0 607200 -17.855779 -17.855779 -0.0017616675 -0.0013351392 -0.00032318626 -0.003626677 -17.855779 0 607300 -17.855779 -17.855779 0.0041714213 0.01317009 0.01130058 -0.011956407 -17.855779 0 607400 -17.855779 -17.855779 -0.00015125917 -0.00015387293 -0.0001603871 -0.00013951746 -17.855779 0 607500 -17.855779 -17.855779 -7.7786005e-05 -0.00010185791 -0.0001089734 -2.2526711e-05 -17.855779 0 607509 -17.855779 -17.855779 -3.6998898e-05 -5.9051806e-05 3.3637546e-05 -8.5582433e-05 -17.855779 0 Loop time of 2.76671 on 1 procs for 669 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 = -17.8547484938 -17.8557793876 -17.8557793876 Force two-norm initial, final = 0.152949 4.85864e-07 Force max component initial, final = 0.149957 3.63603e-07 Final line search alpha, max atom move = 1 3.63603e-07 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5711 | 2.5711 | 2.5711 | 0.0 | 92.93 Neigh | 0.037262 | 0.037262 | 0.037262 | 0.0 | 1.35 Comm | 0.033226 | 0.033226 | 0.033226 | 0.0 | 1.20 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.00 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.02 Other | | 0.1244 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 607509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607509 -17.863612 -17.863612 -8.8306414 -3.1400418 2.5284362 -25.880319 -17.863612 0 607600 -17.864154 -17.864154 0.57643111 1.3890769 0.62223003 -0.2820136 -17.864154 0 607700 -17.864159 -17.864159 0.081219992 -0.042680047 -0.10672525 0.39306528 -17.864159 0 607800 -17.86416 -17.86416 -0.070363954 -0.11194618 0.055272628 -0.1544183 -17.86416 0 607900 -17.86416 -17.86416 -0.1330565 0.012312052 -0.30570427 -0.10577729 -17.86416 0 608000 -17.86416 -17.86416 -0.0020381579 -0.0027164498 0.0019575649 -0.005355589 -17.86416 0 608100 -17.86416 -17.86416 -0.00096509745 -0.0059638846 0.0024380478 0.00063054448 -17.86416 0 608169 -17.86416 -17.86416 0.00016685104 -0.00059646141 0.00039771403 0.00069930049 -17.86416 0 Loop time of 2.39047 on 1 procs for 660 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 = -17.8636121304 -17.8641597539 -17.8641597539 Force two-norm initial, final = 0.113165 4.28403e-06 Force max component initial, final = 0.109897 2.96973e-06 Final line search alpha, max atom move = 1 2.96973e-06 Iterations, force evaluations = 660 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2299 | 2.2299 | 2.2299 | 0.0 | 93.28 Neigh | 0.017955 | 0.017955 | 0.017955 | 0.0 | 0.75 Comm | 0.016678 | 0.016678 | 0.016678 | 0.0 | 0.70 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.03 Other | | 0.1252 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 608169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608169 -17.868011 -17.868011 -4.5398388 -5.4697933 4.1774221 -12.327145 -17.868011 0 608200 -17.868121 -17.868121 -0.84795381 0.21439592 -3.4110014 0.65274403 -17.868121 0 608300 -17.868128 -17.868128 -0.37642453 -0.00033790358 -0.39586535 -0.73307034 -17.868128 0 608400 -17.868131 -17.868131 0.051709289 -0.10779594 0.40046424 -0.13754043 -17.868131 0 608500 -17.868132 -17.868132 -0.060058858 0.0031086789 -0.066742862 -0.11654239 -17.868132 0 608600 -17.868132 -17.868132 0.0019547236 -0.030026944 0.018183469 0.017707646 -17.868132 0 608700 -17.868132 -17.868132 0.0016612949 0.0025886492 0.0039944093 -0.0015991737 -17.868132 0 608800 -17.868132 -17.868132 -4.1284908e-05 -0.0014748101 -0.00042663747 0.0017775928 -17.868132 0 608900 -17.868132 -17.868132 -9.0378839e-05 -0.00030141062 0.00010291548 -7.2641383e-05 -17.868132 0 608917 -17.868132 -17.868132 0.0001847229 -3.6410979e-05 0.00040266967 0.00018791002 -17.868132 0 Loop time of 2.60088 on 1 procs for 748 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 = -17.8680105013 -17.8681321203 -17.8681321203 Force two-norm initial, final = 0.0607678 1.96592e-06 Force max component initial, final = 0.0523298 1.70896e-06 Final line search alpha, max atom move = 1 1.70896e-06 Iterations, force evaluations = 748 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4949 | 2.4949 | 2.4949 | 0.0 | 95.93 Neigh | 0.014368 | 0.014368 | 0.014368 | 0.0 | 0.55 Comm | 0.03419 | 0.03419 | 0.03419 | 0.0 | 1.31 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00077319 | 0.00077319 | 0.00077319 | 0.0 | 0.03 Other | | 0.05645 | | | 2.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 608917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 608917 -17.867264 -17.867264 0.91752062 -6.4466403 5.9160551 3.283147 -17.867264 0 609000 -17.867276 -17.867276 -0.035770909 0.036825766 0.14438429 -0.28852279 -17.867276 0 609100 -17.867276 -17.867276 0.0043083658 0.0030928688 -0.0024488634 0.012281092 -17.867276 0 609200 -17.867276 -17.867276 -0.00044243231 5.7393892e-05 0.002127976 -0.0035126668 -17.867276 0 609300 -17.867276 -17.867276 0.00010836508 0.0012229434 -0.00021612517 -0.00068172296 -17.867276 0 609386 -17.867276 -17.867276 -5.5601528e-05 -0.00028461706 -1.8764584e-05 0.00013657706 -17.867276 0 Loop time of 1.74735 on 1 procs for 469 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 = -17.8672642014 -17.8672762683 -17.8672762683 Force two-norm initial, final = 0.0397587 1.63534e-06 Force max component initial, final = 0.0273626 1.20827e-06 Final line search alpha, max atom move = 1 1.20827e-06 Iterations, force evaluations = 469 935 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6149 | 1.6149 | 1.6149 | 0.0 | 92.42 Neigh | 0.001734 | 0.001734 | 0.001734 | 0.0 | 0.10 Comm | 0.022856 | 0.022856 | 0.022856 | 0.0 | 1.31 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.03 Other | | 0.1073 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609386 -17.862231 -17.862231 5.7605554 -6.8063963 7.104244 16.983819 -17.862231 0 609400 -17.862404 -17.862404 0.47811343 0.69023952 0.52477043 0.21933034 -17.862404 0 609500 -17.862445 -17.862445 -0.0065632137 -0.0074317747 -0.0078906784 -0.004367188 -17.862445 0 609600 -17.862445 -17.862445 0.0039627075 -0.029428216 0.025003969 0.01631237 -17.862445 0 609700 -17.862445 -17.862445 0.0031348084 0.0089435139 0.0053841192 -0.0049232079 -17.862445 0 609741 -17.862445 -17.862445 2.1231721e-07 -4.2280003e-07 1.3520054e-06 -2.9225377e-07 -17.862445 0 Loop time of 1.35038 on 1 procs for 355 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8622313539 -17.8624452496 -17.8624452496 Force two-norm initial, final = 0.0844642 6.3684e-07 Force max component initial, final = 0.0720895 1.48971e-07 Final line search alpha, max atom move = 0.5 7.44855e-08 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3071 | 1.3071 | 1.3071 | 0.0 | 96.79 Neigh | 0.0078409 | 0.0078409 | 0.0078409 | 0.0 | 0.58 Comm | 0.0086775 | 0.0086775 | 0.0086775 | 0.0 | 0.64 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.01 Modify | 0.00036144 | 0.00036144 | 0.00036144 | 0.0 | 0.03 Other | | 0.02635 | | | 1.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 609741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609741 -17.854725 -17.854725 9.3069948 -5.6583708 7.4891204 26.090235 -17.854725 0 609800 -17.855189 -17.855189 0.47214441 0.76779753 0.15885323 0.48978249 -17.855189 0 609900 -17.855203 -17.855203 0.00014940421 0.0031117356 -0.020015144 0.017351621 -17.855203 0 610000 -17.855203 -17.855203 0.017240728 0.019624801 0.0095849828 0.022512399 -17.855203 0 610100 -17.855203 -17.855203 -0.0076123701 -0.0022541544 -0.0041108229 -0.016472133 -17.855203 0 610200 -17.855203 -17.855203 -0.0015673193 0.00084506593 0.00208025 -0.0076272739 -17.855203 0 610300 -17.855203 -17.855203 2.5950491e-05 0.00012486003 7.6585528e-05 -0.00012359409 -17.855203 0 610315 -17.855203 -17.855203 0.00011921846 0.00024928671 0.00025909694 -0.00015072828 -17.855203 0 Loop time of 2.28551 on 1 procs for 574 steps with 116 atoms 49.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8547254445 -17.8552025997 -17.8552025997 Force two-norm initial, final = 0.119611 1.65682e-06 Force max component initial, final = 0.110762 1.10014e-06 Final line search alpha, max atom move = 1 1.10014e-06 Iterations, force evaluations = 574 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1676 | 2.1676 | 2.1676 | 0.0 | 94.84 Neigh | 0.027168 | 0.027168 | 0.027168 | 0.0 | 1.19 Comm | 0.029814 | 0.029814 | 0.029814 | 0.0 | 1.30 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.00 Modify | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.02 Other | | 0.0603 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 610315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610315 -17.846461 -17.846461 10.242026 -6.1497929 7.1457392 29.730133 -17.846461 0 610400 -17.847057 -17.847057 0.083745995 0.60567771 -0.24562209 -0.10881764 -17.847057 0 610500 -17.84706 -17.84706 -0.029227765 0.038507241 -0.044048949 -0.082141586 -17.84706 0 610600 -17.847061 -17.847061 -0.015351054 -0.031011508 -0.08626553 0.071223877 -17.847061 0 610700 -17.847062 -17.847062 0.0059700355 -0.19954099 0.098767912 0.11868318 -17.847062 0 610800 -17.847062 -17.847062 0.00089340899 0.00094265992 0.00056654283 0.0011710242 -17.847062 0 610900 -17.847062 -17.847062 0.00022975938 0.00094599659 -0.00025229069 -4.4277616e-06 -17.847062 0 611000 -17.847062 -17.847062 1.7746624e-07 -5.5596069e-06 9.7298343e-06 -3.6378287e-06 -17.847062 0 611021 -17.847062 -17.847062 -4.2802222e-09 -1.1984408e-08 2.9723283e-09 -3.8285868e-09 -17.847062 0 Loop time of 1.97592 on 1 procs for 706 steps with 116 atoms 74.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8464606121 -17.8470623665 -17.8470623665 Force two-norm initial, final = 0.134599 2.76925e-09 Force max component initial, final = 0.12625 4.9345e-10 Final line search alpha, max atom move = 0.5 2.46725e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8454 | 1.8454 | 1.8454 | 0.0 | 93.39 Neigh | 0.044248 | 0.044248 | 0.044248 | 0.0 | 2.24 Comm | 0.017596 | 0.017596 | 0.017596 | 0.0 | 0.89 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00071764 | 0.00071764 | 0.00071764 | 0.0 | 0.04 Other | | 0.06782 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 611021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611021 -17.838486 -17.838486 10.137906 -5.3846917 6.3530764 29.445335 -17.838486 0 611100 -17.839044 -17.839044 -0.081509142 -0.0037951826 -0.87133578 0.63060353 -17.839044 0 611200 -17.839066 -17.839066 0.01639576 0.056687845 -0.1241625 0.11666193 -17.839066 0 611300 -17.839067 -17.839067 -0.012916216 -0.0047433958 -0.0099734742 -0.024031779 -17.839067 0 611400 -17.839067 -17.839067 0.0054267155 0.0088521346 0.0061471666 0.0012808455 -17.839067 0 611500 -17.839067 -17.839067 -0.00012403876 -0.0012540151 0.0023725358 -0.001490637 -17.839067 0 611600 -17.839067 -17.839067 -0.0010759512 -0.00086712075 -0.00042993201 -0.0019308009 -17.839067 0 611682 -17.839067 -17.839067 -0.00058114413 -0.00015715911 -0.00074894249 -0.00083733077 -17.839067 0 Loop time of 1.75006 on 1 procs for 661 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 = -17.8384861306 -17.8390668374 -17.8390668374 Force two-norm initial, final = 0.132097 4.87617e-06 Force max component initial, final = 0.12508 3.5567e-06 Final line search alpha, max atom move = 1 3.5567e-06 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6284 | 1.6284 | 1.6284 | 0.0 | 93.05 Neigh | 0.022719 | 0.022719 | 0.022719 | 0.0 | 1.30 Comm | 0.031694 | 0.031694 | 0.031694 | 0.0 | 1.81 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.04 Other | | 0.0665 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 611682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611682 -17.831419 -17.831419 9.1100775 -4.5061832 5.3352989 26.501117 -17.831419 0 611700 -17.831817 -17.831817 -0.26877481 -0.5415003 0.079388147 -0.34421227 -17.831817 0 611800 -17.831884 -17.831884 -0.10683429 0.12140899 -0.43270871 -0.0092031488 -17.831884 0 611900 -17.831885 -17.831885 0.024337138 0.14964513 0.02342072 -0.10005443 -17.831885 0 612000 -17.831886 -17.831886 -0.034530096 0.051655847 0.045706684 -0.20095282 -17.831886 0 612100 -17.831887 -17.831887 -0.015263765 -0.064647828 -0.0055650077 0.024421541 -17.831887 0 612200 -17.831887 -17.831887 -0.0068098446 -0.014468971 0.01029889 -0.016259452 -17.831887 0 612300 -17.831887 -17.831887 0.00014584527 0.0016548476 -0.00055338549 -0.0006639263 -17.831887 0 612381 -17.831887 -17.831887 -5.0933988e-05 -7.2081942e-05 0.00011981173 -0.00020053175 -17.831887 0 Loop time of 2.25004 on 1 procs for 699 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 = -17.8314188397 -17.831886594 -17.831886594 Force two-norm initial, final = 0.118326 1.05425e-06 Force max component initial, final = 0.112609 8.52074e-07 Final line search alpha, max atom move = 1 8.52074e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1269 | 2.1269 | 2.1269 | 0.0 | 94.53 Neigh | 0.01173 | 0.01173 | 0.01173 | 0.0 | 0.52 Comm | 0.01868 | 0.01868 | 0.01868 | 0.0 | 0.83 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.03 Other | | 0.09182 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612381 -17.825612 -17.825612 7.1707636 -4.2577946 3.88623 21.883855 -17.825612 0 612400 -17.825883 -17.825883 -0.43031841 -0.031003096 0.92708203 -2.1870342 -17.825883 0 612500 -17.825931 -17.825931 0.016045604 0.015023728 0.028669646 0.0044434381 -17.825931 0 612600 -17.825932 -17.825932 -0.022817813 -0.12432527 -0.0011488354 0.057020662 -17.825932 0 612700 -17.825932 -17.825932 -0.0008873322 -0.0011846971 0.00031070863 -0.0017880082 -17.825932 0 612736 -17.825932 -17.825932 -5.2486985e-08 1.130444e-06 -1.0630585e-06 -2.2484638e-07 -17.825932 0 Loop time of 1.4117 on 1 procs for 355 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8256120623 -17.8259315826 -17.8259315826 Force two-norm initial, final = 0.0977082 1.21047e-07 Force max component initial, final = 0.0930167 2.78378e-08 Final line search alpha, max atom move = 0.5 1.39189e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3059 | 1.3059 | 1.3059 | 0.0 | 92.51 Neigh | 0.012657 | 0.012657 | 0.012657 | 0.0 | 0.90 Comm | 0.025592 | 0.025592 | 0.025592 | 0.0 | 1.81 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.03 Other | | 0.06709 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 612736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612736 -17.821188 -17.821188 6.1131687 -2.19906 3.607867 16.930699 -17.821188 0 612800 -17.821373 -17.821373 0.48609446 0.38815423 0.16582957 0.90429958 -17.821373 0 612900 -17.821377 -17.821377 -0.034850936 -0.44980114 0.30121973 0.044028601 -17.821377 0 613000 -17.821379 -17.821379 -0.054561301 -0.17668803 0.11406295 -0.10105882 -17.821379 0 613100 -17.82138 -17.82138 -0.043173773 -0.039800046 -0.044487291 -0.04523398 -17.82138 0 613200 -17.821381 -17.821381 -0.0032038295 -0.024966465 0.039414766 -0.02405979 -17.821381 0 613300 -17.821381 -17.821381 0.030315205 0.029300083 0.028327963 0.03331757 -17.821381 0 613400 -17.821381 -17.821381 -0.00074798576 -0.0027602586 0.00026660372 0.00024969755 -17.821381 0 613500 -17.821381 -17.821381 0.0047722445 0.012218343 -0.0014641405 0.0035625315 -17.821381 0 613600 -17.821381 -17.821381 -0.00017542529 2.6910762e-06 -0.00017911861 -0.00034984833 -17.821381 0 613700 -17.821381 -17.821381 -0.00013651395 -0.00012190581 -0.00027508031 -1.255573e-05 -17.821381 0 613793 -17.821381 -17.821381 -2.7824104e-10 -1.2109192e-08 -5.8489846e-08 6.9764315e-08 -17.821381 0 Loop time of 4.2647 on 1 procs for 1057 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8211884576 -17.8213807668 -17.8213807668 Force two-norm initial, final = 0.075348 2.48447e-08 Force max component initial, final = 0.0719807 6.03838e-09 Final line search alpha, max atom move = 0.5 3.01919e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9705 | 3.9705 | 3.9705 | 0.0 | 93.10 Neigh | 0.010978 | 0.010978 | 0.010978 | 0.0 | 0.26 Comm | 0.083387 | 0.083387 | 0.083387 | 0.0 | 1.96 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.00 Modify | 0.0010881 | 0.0010881 | 0.0010881 | 0.0 | 0.03 Other | | 0.1986 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 26 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 613793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613793 -17.81823 -17.81823 4.5698889 -1.0579809 2.5214684 12.246179 -17.81823 0 613800 -17.818292 -17.818292 0.55479635 0.10565985 0.23454326 1.3241859 -17.818292 0 613900 -17.818324 -17.818324 -0.0011256321 0.00039996412 0.00017810994 -0.0039549704 -17.818324 0 614000 -17.818324 -17.818324 -0.0013260056 0.00068943805 -0.003540132 -0.0011273228 -17.818324 0 614098 -17.818324 -17.818324 -3.1512016e-06 2.8873208e-06 -5.3375671e-06 -7.0033587e-06 -17.818324 0 Loop time of 1.16289 on 1 procs for 305 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 = -17.8182299148 -17.8183236013 -17.8183236013 Force two-norm initial, final = 0.054088 6.79948e-08 Force max component initial, final = 0.0520753 2.9781e-08 Final line search alpha, max atom move = 1 2.9781e-08 Iterations, force evaluations = 305 609 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0959 | 1.0959 | 1.0959 | 0.0 | 94.24 Neigh | 0.02081 | 0.02081 | 0.02081 | 0.0 | 1.79 Comm | 0.0075922 | 0.0075922 | 0.0075922 | 0.0 | 0.65 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.03 Other | | 0.03825 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 614098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614098 -17.816786 -17.816786 1.4928108 -1.2252771 1.1754513 4.528258 -17.816786 0 614100 -17.816787 -17.816787 -0.012155686 0.34633513 0.19532578 -0.57812796 -17.816787 0 614200 -17.816804 -17.816804 -0.0064093037 -0.0082882016 -0.020072427 0.0091327175 -17.816804 0 614300 -17.816804 -17.816804 0.0001151581 -0.00043523786 0.00045703747 0.0003236747 -17.816804 0 614400 -17.816804 -17.816804 3.9971079e-05 0.000134854 -5.4111551e-06 -9.5296113e-06 -17.816804 0 614453 -17.816804 -17.816804 -7.2024388e-07 -1.4294622e-06 -4.4404681e-07 -2.8722264e-07 -17.816804 0 Loop time of 1.078 on 1 procs for 355 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8167859278 -17.8168035361 -17.8168035361 Force two-norm initial, final = 0.0209741 2.93019e-07 Force max component initial, final = 0.0192588 6.38107e-08 Final line search alpha, max atom move = 0.5 3.19053e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.025 | 1.025 | 1.025 | 0.0 | 95.08 Neigh | 0.0023715 | 0.0023715 | 0.0023715 | 0.0 | 0.22 Comm | 0.0082872 | 0.0082872 | 0.0082872 | 0.0 | 0.77 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00035286 | 0.00035286 | 0.00035286 | 0.0 | 0.03 Other | | 0.04194 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614453 -17.816819 -17.816819 -0.042060769 0.048908249 -0.015642283 -0.15944827 -17.816819 0 614500 -17.816819 -17.816819 0.017055591 0.024473821 0.01624471 0.010448242 -17.816819 0 614593 -17.816819 -17.816819 -0.00090449133 7.2657525e-06 -0.00066537456 -0.0020553652 -17.816819 0 Loop time of 0.273432 on 1 procs for 140 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 = -17.8168187032 -17.8168187221 -17.8168187221 Force two-norm initial, final = 0.000723923 9.20048e-06 Force max component initial, final = 0.000678176 8.74202e-06 Final line search alpha, max atom move = 1 8.74202e-06 Iterations, force evaluations = 140 279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25946 | 0.25946 | 0.25946 | 0.0 | 94.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031505 | 0.0031505 | 0.0031505 | 0.0 | 1.15 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.01 Modify | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.05 Other | | 0.01065 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 614593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614593 -17.818305 -17.818305 -2.2630202 0.7835246 -1.8239263 -5.7486588 -17.818305 0 614600 -17.818321 -17.818321 -0.40460738 -0.63138286 -1.6039936 1.0215543 -17.818321 0 614700 -17.818329 -17.818329 -0.0019601122 -0.0012669332 -0.011188642 0.0065752385 -17.818329 0 614800 -17.818329 -17.818329 0.015749382 0.018952883 0.013978957 0.014316306 -17.818329 0 614900 -17.818329 -17.818329 -4.093215e-05 -1.2624203e-05 -8.5779206e-05 -2.4393041e-05 -17.818329 0 614948 -17.818329 -17.818329 7.056593e-09 6.8059976e-07 -3.781425e-07 -2.8128748e-07 -17.818329 0 Loop time of 1.13682 on 1 procs for 355 steps with 116 atoms 58.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8183050623 -17.8183288699 -17.8183288699 Force two-norm initial, final = 0.0262482 9.18822e-08 Force max component initial, final = 0.0244505 1.94186e-08 Final line search alpha, max atom move = 0.5 9.70929e-09 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1 | 1.1 | 1.1 | 0.0 | 96.76 Neigh | 0.0021448 | 0.0021448 | 0.0021448 | 0.0 | 0.19 Comm | 0.0085766 | 0.0085766 | 0.0085766 | 0.0 | 0.75 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.03 Other | | 0.02565 | | | 2.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 614948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614948 -17.821224 -17.821224 -3.6565451 1.746602 -1.8964097 -10.819828 -17.821224 0 615000 -17.821308 -17.821308 -0.27419063 -0.40260195 -0.47172629 0.051756363 -17.821308 0 615100 -17.82131 -17.82131 0.042660754 0.00060721414 0.018644135 0.10873091 -17.82131 0 615200 -17.82131 -17.82131 0.0026219106 -0.0027519807 -0.0039728805 0.014590593 -17.82131 0 615300 -17.82131 -17.82131 0.00061899892 0.00036020113 -0.00010376679 0.0016005624 -17.82131 0 615400 -17.82131 -17.82131 3.7887343e-05 0.008015126 -0.0058851672 -0.0020162967 -17.82131 0 615500 -17.82131 -17.82131 -0.00018932996 -0.0053733838 0.00047508425 0.0043303097 -17.82131 0 615600 -17.82131 -17.82131 -0.0038847188 -0.0063517964 0.0042609479 -0.0095633078 -17.82131 0 615651 -17.82131 -17.82131 2.5067157e-05 -0.00063597175 0.00065344632 5.77269e-05 -17.82131 0 Loop time of 2.75542 on 1 procs for 703 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 = -17.8212241869 -17.8213099953 -17.8213099953 Force two-norm initial, final = 0.0480445 4.91872e-06 Force max component initial, final = 0.0460158 2.77872e-06 Final line search alpha, max atom move = 1 2.77872e-06 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5876 | 2.5876 | 2.5876 | 0.0 | 93.91 Neigh | 0.0050035 | 0.0050035 | 0.0050035 | 0.0 | 0.18 Comm | 0.033078 | 0.033078 | 0.033078 | 0.0 | 1.20 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.00 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.03 Other | | 0.1289 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 615651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 615651 -17.825554 -17.825554 -5.6980715 2.0660332 -3.3139928 -15.846255 -17.825554 0 615700 -17.825735 -17.825735 -0.53851624 0.25429226 0.10200592 -1.9718469 -17.825735 0 615800 -17.825741 -17.825741 -0.209786 -0.29552491 -0.1738722 -0.15996091 -17.825741 0 615900 -17.825742 -17.825742 -0.00080363138 -0.0019101851 -0.00026357358 -0.00023713544 -17.825742 0 616000 -17.825742 -17.825742 -0.001635319 0.00029970461 -0.0041226277 -0.0010830338 -17.825742 0 616100 -17.825742 -17.825742 0.00016115843 0.00010340876 0.00021628511 0.00016378142 -17.825742 0 616200 -17.825742 -17.825742 -5.9827103e-08 -3.0410709e-08 -5.4370211e-08 -9.4700389e-08 -17.825742 0 616250 -17.825742 -17.825742 9.2132738e-08 1.8718378e-07 2.4242189e-08 6.4972241e-08 -17.825742 0 Loop time of 2.0015 on 1 procs for 599 steps with 116 atoms 56.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8255539368 -17.8257416467 -17.8257416467 Force two-norm initial, final = 0.0704898 8.52416e-10 Force max component initial, final = 0.0673838 7.9578e-10 Final line search alpha, max atom move = 1 7.9578e-10 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8321 | 1.8321 | 1.8321 | 0.0 | 91.54 Neigh | 0.033952 | 0.033952 | 0.033952 | 0.0 | 1.70 Comm | 0.014829 | 0.014829 | 0.014829 | 0.0 | 0.74 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.00 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.03 Other | | 0.1199 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 616250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616250 -17.831314 -17.831314 -4.99176 5.0704678 -2.1750344 -17.870713 -17.831314 0 616300 -17.831577 -17.831577 -1.5380245 -2.2489817 -0.22989704 -2.1351949 -17.831577 0 616400 -17.831587 -17.831587 0.099269308 0.039760077 0.27840677 -0.020358923 -17.831587 0 616500 -17.831587 -17.831587 0.064861866 0.13923697 0.01605379 0.039294835 -17.831587 0 616600 -17.831587 -17.831587 0.020167802 0.0061139212 0.025428298 0.028961188 -17.831587 0 616700 -17.831587 -17.831587 0.00083503623 -0.00040313083 0.00070276993 0.0022054696 -17.831587 0 616800 -17.831587 -17.831587 0.00012831477 -9.5531008e-06 0.00011694309 0.00027755431 -17.831587 0 616900 -17.831587 -17.831587 1.8752863e-05 -6.8238266e-06 2.9304371e-05 3.3778045e-05 -17.831587 0 616960 -17.831587 -17.831587 5.0896953e-08 1.9024134e-07 2.9607624e-08 -6.7158102e-08 -17.831587 0 Loop time of 2.77113 on 1 procs for 710 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8313142105 -17.8315868899 -17.8315868899 Force two-norm initial, final = 0.0809572 1.02882e-08 Force max component initial, final = 0.0759767 2.177e-09 Final line search alpha, max atom move = 0.5 1.0885e-09 Iterations, force evaluations = 710 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6214 | 2.6214 | 2.6214 | 0.0 | 94.60 Neigh | 0.030939 | 0.030939 | 0.030939 | 0.0 | 1.12 Comm | 0.018039 | 0.018039 | 0.018039 | 0.0 | 0.65 Output | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.00 Modify | 0.01649 | 0.01649 | 0.01649 | 0.0 | 0.60 Other | | 0.0841 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 616960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616960 -17.838255 -17.838255 -8.090293 3.9926466 -4.6616209 -23.601905 -17.838255 0 617000 -17.838669 -17.838669 1.1392078 0.13377107 1.2625601 2.0212922 -17.838669 0 617100 -17.83869 -17.83869 0.046830931 -0.12536556 0.057016628 0.20884172 -17.83869 0 617200 -17.83869 -17.83869 -0.0016935512 0.020196101 0.021715503 -0.046992257 -17.83869 0 617300 -17.83869 -17.83869 -0.024584298 -0.030881211 -0.019875328 -0.022996355 -17.83869 0 617400 -17.83869 -17.83869 -0.0064880791 -0.0045815512 -0.011942423 -0.0029402625 -17.83869 0 617500 -17.83869 -17.83869 -0.0025749092 -0.0021931687 -0.0015500678 -0.0039814911 -17.83869 0 617600 -17.83869 -17.83869 -0.0006161615 0.0011792873 0.00031203877 -0.0033398106 -17.83869 0 617686 -17.83869 -17.83869 0.00019763513 0.00011478959 0.00047170349 6.4123153e-06 -17.83869 0 Loop time of 2.94684 on 1 procs for 726 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 = -17.838255101 -17.8386900566 -17.8386900566 Force two-norm initial, final = 0.105307 2.20874e-06 Force max component initial, final = 0.100323 2.00454e-06 Final line search alpha, max atom move = 1 2.00454e-06 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.71 | 2.71 | 2.71 | 0.0 | 91.96 Neigh | 0.043172 | 0.043172 | 0.043172 | 0.0 | 1.47 Comm | 0.061209 | 0.061209 | 0.061209 | 0.0 | 2.08 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.03 Other | | 0.1316 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 46 Dangerous builds = 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 : 617686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617686 -17.846084 -17.846084 -9.6204015 3.4795795 -5.474733 -26.866051 -17.846084 0 617700 -17.846534 -17.846534 -0.73182165 -0.1281182 -0.56772432 -1.4996224 -17.846534 0 617800 -17.846628 -17.846628 -0.36620874 0.40143948 -0.8724147 -0.62765099 -17.846628 0 617900 -17.846636 -17.846636 0.043993616 -0.042682082 0.035777736 0.13888519 -17.846636 0 618000 -17.846637 -17.846637 0.09342808 0.093655732 0.12587695 0.060751561 -17.846637 0 618100 -17.846637 -17.846637 -0.0044570775 -0.0063363787 -0.004142032 -0.002892822 -17.846637 0 618123 -17.846637 -17.846637 0.00027658473 0.0008275656 -0.0011469867 0.0011491753 -17.846637 0 Loop time of 1.35943 on 1 procs for 437 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 = -17.8460840243 -17.8466366 -17.8466366 Force two-norm initial, final = 0.11925 7.75257e-06 Force max component initial, final = 0.114164 4.88346e-06 Final line search alpha, max atom move = 1 4.88346e-06 Iterations, force evaluations = 437 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2414 | 1.2414 | 1.2414 | 0.0 | 91.32 Neigh | 0.043077 | 0.043077 | 0.043077 | 0.0 | 3.17 Comm | 0.012052 | 0.012052 | 0.012052 | 0.0 | 0.89 Output | 8.6546e-05 | 8.6546e-05 | 8.6546e-05 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.03 Other | | 0.06237 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 60 Dangerous builds = 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 : 618123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618123 -17.854175 -17.854175 -8.9246636 5.329809 -6.1466135 -25.957186 -17.854175 0 618200 -17.854684 -17.854684 0.15284564 0.84316141 -0.32997164 -0.054652856 -17.854684 0 618300 -17.854717 -17.854717 -0.16888405 0.13393441 -0.50037735 -0.14020921 -17.854717 0 618400 -17.854718 -17.854718 -0.020407368 -0.092090788 0.013736627 0.017132057 -17.854718 0 618500 -17.854719 -17.854719 0.0054554586 0.012607293 0.01078242 -0.0070233375 -17.854719 0 618600 -17.854719 -17.854719 0.00022137857 0.00064952927 -0.0044521561 0.0044667626 -17.854719 0 618669 -17.854719 -17.854719 0.00037452961 0.00047216946 0.00033012765 0.00032129171 -17.854719 0 Loop time of 1.56263 on 1 procs for 546 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 = -17.854174607 -17.8547185418 -17.8547185418 Force two-norm initial, final = 0.117401 2.80316e-06 Force max component initial, final = 0.110264 2.00481e-06 Final line search alpha, max atom move = 1 2.00481e-06 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4638 | 1.4638 | 1.4638 | 0.0 | 93.68 Neigh | 0.01341 | 0.01341 | 0.01341 | 0.0 | 0.86 Comm | 0.030019 | 0.030019 | 0.030019 | 0.0 | 1.92 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00053048 | 0.00053048 | 0.00053048 | 0.0 | 0.03 Other | | 0.05476 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 33 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 618669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618669 -17.861401 -17.861401 -8.1745931 4.8580979 -6.5280132 -22.853864 -17.861401 0 618700 -17.861787 -17.861787 -0.81656187 0.17188973 1.22867 -3.8502453 -17.861787 0 618800 -17.861827 -17.861827 0.0035414607 -0.00050698335 -0.0056140544 0.01674542 -17.861827 0 618900 -17.861827 -17.861827 0.001976395 0.0061235298 0.0067979268 -0.0069922715 -17.861827 0 619000 -17.861827 -17.861827 -0.00054061438 -0.0080687608 0.00132378 0.0051231376 -17.861827 0 619100 -17.861827 -17.861827 3.0355397e-05 2.7244862e-05 3.8690539e-05 2.5130789e-05 -17.861827 0 619106 -17.861827 -17.861827 0.00015614782 4.5831985e-05 0.00024934775 0.00017326373 -17.861827 0 Loop time of 1.68773 on 1 procs for 437 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8614014344 -17.8618270844 -17.8618270844 Force two-norm initial, final = 0.104659 1.40799e-06 Force max component initial, final = 0.0970512 1.05871e-06 Final line search alpha, max atom move = 1 1.05871e-06 Iterations, force evaluations = 437 872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5144 | 1.5144 | 1.5144 | 0.0 | 89.73 Neigh | 0.054794 | 0.054794 | 0.054794 | 0.0 | 3.25 Comm | 0.023771 | 0.023771 | 0.023771 | 0.0 | 1.41 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.03 Other | | 0.09422 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 38 Dangerous builds = 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 : 619106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619106 -17.866243 -17.866243 -5.0693501 6.2124345 -6.428357 -14.992128 -17.866243 0 619200 -17.866427 -17.866427 0.14061219 0.14367365 0.11185072 0.1663122 -17.866427 0 619300 -17.866428 -17.866428 -0.053044339 -0.034435941 -0.049083372 -0.075613703 -17.866428 0 619400 -17.866428 -17.866428 0.014414146 0.013249822 0.021107362 0.0088852554 -17.866428 0 619500 -17.866428 -17.866428 0.011140911 0.0063588933 0.013769038 0.013294802 -17.866428 0 619600 -17.866428 -17.866428 -0.00067722169 -0.0026919425 -0.00084758574 0.0015078631 -17.866428 0 619700 -17.866428 -17.866428 -0.00095727822 -0.00022380881 -0.0010008255 -0.0016472003 -17.866428 0 619800 -17.866428 -17.866428 0.0027707282 0.0057555678 0.0025658608 -9.2440393e-06 -17.866428 0 619894 -17.866428 -17.866428 -0.00079607204 -0.00078267375 -0.00021975825 -0.0013857841 -17.866428 0 Loop time of 2.20654 on 1 procs for 788 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 = -17.8662429267 -17.8664280067 -17.8664280067 Force two-norm initial, final = 0.0751052 6.87074e-06 Force max component initial, final = 0.063648 5.88356e-06 Final line search alpha, max atom move = 1 5.88356e-06 Iterations, force evaluations = 788 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1176 | 2.1176 | 2.1176 | 0.0 | 95.97 Neigh | 0.0093312 | 0.0093312 | 0.0093312 | 0.0 | 0.42 Comm | 0.018848 | 0.018848 | 0.018848 | 0.0 | 0.85 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.0007894 | 0.0007894 | 0.0007894 | 0.0 | 0.04 Other | | 0.05986 | | | 2.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 619894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 619894 -17.867015 -17.867015 -1.3287782 6.0080531 -6.7112213 -3.2831666 -17.867015 0 619900 -17.867021 -17.867021 -3.5264945 -2.7905033 -3.1004168 -4.6885636 -17.867021 0 620000 -17.867026 -17.867026 0.032831441 0.042393066 -0.0024869748 0.058588231 -17.867026 0 620100 -17.867026 -17.867026 -0.0065624826 -0.0049975466 -0.0066599066 -0.0080299946 -17.867026 0 620200 -17.867026 -17.867026 -0.007898929 0.013200651 -0.0095932942 -0.027304144 -17.867026 0 620300 -17.867026 -17.867026 -0.00023324513 -0.00032045719 -0.00017448288 -0.00020479532 -17.867026 0 620400 -17.867026 -17.867026 -2.076911e-05 -5.3809543e-05 -9.8363024e-05 8.9865236e-05 -17.867026 0 620401 -17.867026 -17.867026 -0.00024269904 0.00010754321 -0.00041143397 -0.00042420637 -17.867026 0 Loop time of 1.34296 on 1 procs for 507 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 = -17.8670153225 -17.8670256239 -17.8670256239 Force two-norm initial, final = 0.0407492 2.56102e-06 Force max component initial, final = 0.0284873 1.80065e-06 Final line search alpha, max atom move = 1 1.80065e-06 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2569 | 1.2569 | 1.2569 | 0.0 | 93.59 Neigh | 0.0021408 | 0.0021408 | 0.0021408 | 0.0 | 0.16 Comm | 0.024187 | 0.024187 | 0.024187 | 0.0 | 1.80 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.04 Other | | 0.05918 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620401 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620401 -17.862753 -17.862753 5.1057475 5.9294499 -4.6123308 14.000123 -17.862753 0 620500 -17.862898 -17.862898 0.11951867 0.31855575 -0.045886063 0.085886322 -17.862898 0 620600 -17.862899 -17.862899 -0.17963429 -0.16874688 0.031428575 -0.40158458 -17.862899 0 620700 -17.862899 -17.862899 -0.049973138 -0.019603028 -0.14085543 0.010539046 -17.862899 0 620800 -17.862899 -17.862899 -0.011156952 -0.039997107 0.048961076 -0.042434826 -17.862899 0 620900 -17.862899 -17.862899 -7.1315354e-05 -0.00029835331 0.00035590652 -0.00027149927 -17.862899 0 621000 -17.862899 -17.862899 -0.00013178865 -0.00014941712 -0.00044739256 0.00020144373 -17.862899 0 621100 -17.862899 -17.862899 -0.00020058089 -0.00030238604 -0.00018633365 -0.00011302299 -17.862899 0 621127 -17.862899 -17.862899 -4.1538067e-08 -1.6037443e-07 -3.6895544e-07 4.0471567e-07 -17.862899 0 Loop time of 2.7897 on 1 procs for 726 steps with 116 atoms 51.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8627531791 -17.8628993842 -17.8628993842 Force two-norm initial, final = 0.0684121 4.09031e-08 Force max component initial, final = 0.0594243 8.42159e-09 Final line search alpha, max atom move = 0.5 4.2108e-09 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6329 | 2.6329 | 2.6329 | 0.0 | 94.38 Neigh | 0.0068486 | 0.0068486 | 0.0068486 | 0.0 | 0.25 Comm | 0.033701 | 0.033701 | 0.033701 | 0.0 | 1.21 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.017013 | 0.017013 | 0.017013 | 0.0 | 0.61 Other | | 0.09908 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 621127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621127 -17.853892 -17.853892 10.269844 3.520103 -2.8014151 30.090845 -17.853892 0 621200 -17.854508 -17.854508 -0.032146272 -0.12299073 0.14678547 -0.12023355 -17.854508 0 621300 -17.854523 -17.854523 -0.013304088 -0.01332223 -0.013149567 -0.013440466 -17.854523 0 621400 -17.854523 -17.854523 -0.02587747 -0.024173617 -0.0089799385 -0.044478853 -17.854523 0 621500 -17.854523 -17.854523 6.21213e-05 -0.00091839537 -0.0011072913 0.0022120506 -17.854523 0 621600 -17.854523 -17.854523 0.00031723202 0.00037805375 0.0019906064 -0.001416964 -17.854523 0 621700 -17.854523 -17.854523 0.00051397013 0.00048881305 0.0013000782 -0.00024698091 -17.854523 0 621800 -17.854523 -17.854523 0.00047189518 0.0003464242 0.00074207687 0.00032718447 -17.854523 0 621900 -17.854523 -17.854523 7.4178368e-05 -0.0003672833 0.0015773083 -0.00098748986 -17.854523 0 622000 -17.854523 -17.854523 0.00048824636 0.00017545159 0.00060001175 0.00068927575 -17.854523 0 622034 -17.854523 -17.854523 0.0010577572 0.0016550543 0.00060070546 0.00091751185 -17.854523 0 Loop time of 2.81619 on 1 procs for 907 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 = -17.8538922369 -17.8545232966 -17.8545232966 Force two-norm initial, final = 0.131483 8.4781e-06 Force max component initial, final = 0.127742 7.02852e-06 Final line search alpha, max atom move = 1 7.02852e-06 Iterations, force evaluations = 907 1811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6137 | 2.6137 | 2.6137 | 0.0 | 92.81 Neigh | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.77 Comm | 0.061215 | 0.061215 | 0.061215 | 0.0 | 2.17 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.03 Other | | 0.1184 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 622034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622034 -17.842091 -17.842091 14.688508 2.6533148 -1.1196819 42.531892 -17.842091 0 622100 -17.843249 -17.843249 -0.58195306 -0.66092914 -1.0283757 -0.056554335 -17.843249 0 622200 -17.843282 -17.843282 0.11829843 0.14679884 0.18820851 0.019887947 -17.843282 0 622300 -17.843284 -17.843284 0.027784714 0.013922283 0.049250009 0.020181849 -17.843284 0 622400 -17.843284 -17.843284 -0.033441979 0.0091959675 -0.068815543 -0.040706363 -17.843284 0 622500 -17.843284 -17.843284 0.0016133794 0.0050298689 0.003089024 -0.0032787547 -17.843284 0 622600 -17.843284 -17.843284 0.00073024069 0.0017949577 -0.00059494862 0.000990713 -17.843284 0 622700 -17.843284 -17.843284 0.0017638713 0.00091850611 -0.00015745796 0.0045305659 -17.843284 0 622800 -17.843284 -17.843284 0.0027331679 0.0040702347 0.0029700711 0.0011591978 -17.843284 0 622850 -17.843284 -17.843284 0.00035346819 6.576325e-05 0.00041749749 0.00057714383 -17.843284 0 Loop time of 2.18607 on 1 procs for 816 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 = -17.8420913336 -17.8432839053 -17.8432839053 Force two-norm initial, final = 0.184263 3.39714e-06 Force max component initial, final = 0.180612 2.45063e-06 Final line search alpha, max atom move = 1 2.45063e-06 Iterations, force evaluations = 816 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0452 | 2.0452 | 2.0452 | 0.0 | 93.56 Neigh | 0.025103 | 0.025103 | 0.025103 | 0.0 | 1.15 Comm | 0.020687 | 0.020687 | 0.020687 | 0.0 | 0.95 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.04 Other | | 0.09407 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 622850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622850 -17.829301 -17.829301 17.009667 1.7719698 0.083538811 49.173493 -17.829301 0 622900 -17.83074 -17.83074 0.14080814 -1.4928287 1.3974081 0.51784507 -17.83074 0 623000 -17.830828 -17.830828 -0.22682726 -0.4406283 -0.31054321 0.070689719 -17.830828 0 623100 -17.830829 -17.830829 -0.17202935 -0.25522957 -0.22777494 -0.033083554 -17.830829 0 623200 -17.830831 -17.830831 -0.065541353 -0.24446832 0.11846744 -0.070623181 -17.830831 0 623300 -17.830832 -17.830832 -0.0024307585 0.0060687731 -0.0026666673 -0.010694381 -17.830832 0 623400 -17.830832 -17.830832 0.00033926983 0.0022475717 -0.00053547316 -0.00069428903 -17.830832 0 623454 -17.830832 -17.830832 -0.00024176528 -0.00071863749 -2.8251903e-05 2.1593564e-05 -17.830832 0 Loop time of 1.42834 on 1 procs for 604 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 = -17.8293008963 -17.8308317977 -17.8308317977 Force two-norm initial, final = 0.212691 3.09055e-06 Force max component initial, final = 0.208907 3.05495e-06 Final line search alpha, max atom move = 1 3.05495e-06 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3389 | 1.3389 | 1.3389 | 0.0 | 93.74 Neigh | 0.024749 | 0.024749 | 0.024749 | 0.0 | 1.73 Comm | 0.016321 | 0.016321 | 0.016321 | 0.0 | 1.14 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.04 Other | | 0.04765 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 623454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623454 -17.816889 -17.816889 17.149771 -0.26965385 1.2781589 50.440809 -17.816889 0 623500 -17.818375 -17.818375 -4.4573462 -5.1765319 -3.3021155 -4.8933912 -17.818375 0 623600 -17.818461 -17.818461 -0.006525575 -0.0056878214 -0.0063904512 -0.0074984524 -17.818461 0 623700 -17.818461 -17.818461 0.029848628 0.051043416 0.05672508 -0.018222611 -17.818461 0 623800 -17.818461 -17.818461 0.0030811816 0.014163047 -0.00010029031 -0.0048192121 -17.818461 0 623900 -17.818461 -17.818461 -0.0033203912 -0.0035557331 -0.0013759738 -0.0050294668 -17.818461 0 624000 -17.818461 -17.818461 0.0010405737 0.0024175992 -0.0023023 0.003006422 -17.818461 0 624100 -17.818461 -17.818461 0.00081170698 -0.004902514 -0.0031530498 0.010490685 -17.818461 0 624200 -17.818461 -17.818461 -0.00035692585 -0.0013161176 0.0014932299 -0.0012478899 -17.818461 0 624300 -17.818461 -17.818461 0.00039683958 -0.001991687 0.0013943223 0.0017878834 -17.818461 0 624400 -17.818461 -17.818461 -0.00024356036 -0.00087701734 0.001371233 -0.0012248967 -17.818461 0 624500 -17.818461 -17.818461 7.4878862e-05 -0.00045916697 0.0002213488 0.00046245475 -17.818461 0 624511 -17.818461 -17.818461 1.4786513e-08 9.5503869e-08 -5.1189848e-07 4.6075415e-07 -17.818461 0 Loop time of 2.74159 on 1 procs for 1057 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8168892824 -17.8184613277 -17.8184613277 Force two-norm initial, final = 0.218107 3.30711e-07 Force max component initial, final = 0.214403 6.34148e-08 Final line search alpha, max atom move = 0.5 3.17074e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5811 | 2.5811 | 2.5811 | 0.0 | 94.15 Neigh | 0.049043 | 0.049043 | 0.049043 | 0.0 | 1.79 Comm | 0.027347 | 0.027347 | 0.027347 | 0.0 | 1.00 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0010805 | 0.0010805 | 0.0010805 | 0.0 | 0.04 Other | | 0.08281 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 624511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624511 -17.805585 -17.805585 16.098608 -0.73849579 0.9682623 48.066058 -17.805585 0 624600 -17.806974 -17.806974 -0.085584644 -0.38237571 0.25728604 -0.13166426 -17.806974 0 624700 -17.806995 -17.806995 -0.016225856 -0.030863223 -0.026925081 0.0091107367 -17.806995 0 624800 -17.806995 -17.806995 -0.015427159 -0.0027037723 -0.0054779288 -0.038099774 -17.806995 0 624900 -17.806995 -17.806995 -0.003578339 -0.0065330077 -0.0015367155 -0.0026652939 -17.806995 0 625000 -17.806995 -17.806995 -0.0021299275 -0.0059374344 -0.00038985982 -6.2488146e-05 -17.806995 0 625100 -17.806995 -17.806995 -0.002013684 -0.0042026353 0.001569709 -0.0034081258 -17.806995 0 625200 -17.806995 -17.806995 -0.00090431891 -0.0017236124 -1.5965714e-05 -0.00097337864 -17.806995 0 625300 -17.806995 -17.806995 0.0002024084 0.00015030922 -0.00082084534 0.0012777613 -17.806995 0 625313 -17.806995 -17.806995 0.0009814535 0.0014873072 0.0006808831 0.00077617016 -17.806995 0 Loop time of 2.64332 on 1 procs for 802 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 = -17.8055845483 -17.8069949581 -17.8069949581 Force two-norm initial, final = 0.207845 7.76576e-06 Force max component initial, final = 0.20442 6.32926e-06 Final line search alpha, max atom move = 1 6.32926e-06 Iterations, force evaluations = 802 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4546 | 2.4546 | 2.4546 | 0.0 | 92.86 Neigh | 0.067122 | 0.067122 | 0.067122 | 0.0 | 2.54 Comm | 0.035678 | 0.035678 | 0.035678 | 0.0 | 1.35 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.00 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.03 Other | | 0.08492 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 54 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 625313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625313 -17.803729 -17.803729 4.8028416 1.4762405 -0.6228195 13.555104 -17.803729 0 625400 -17.803843 -17.803843 -0.0066121325 -0.018758338 -0.016587599 0.01550954 -17.803843 0 625500 -17.803843 -17.803843 -0.01513988 0.038627033 0.020896144 -0.10494282 -17.803843 0 625600 -17.803843 -17.803843 -0.013415711 -0.018603232 -0.02024837 -0.001395531 -17.803843 0 625700 -17.803843 -17.803843 -0.0003324077 0.010960994 -0.00085409362 -0.011104124 -17.803843 0 625800 -17.803843 -17.803843 0.00038308538 -0.00071925639 0.00036471186 0.0015038007 -17.803843 0 625900 -17.803843 -17.803843 -0.0030304049 0.00061096639 -0.0027057614 -0.0069964195 -17.803843 0 626000 -17.803843 -17.803843 0.0014614184 0.00023649969 0.001413838 0.0027339176 -17.803843 0 626100 -17.803843 -17.803843 -3.0869424e-05 -6.1245616e-05 -5.0676374e-05 1.9313719e-05 -17.803843 0 626167 -17.803843 -17.803843 4.466653e-06 1.5074144e-05 -2.1984263e-05 2.0310078e-05 -17.803843 0 Loop time of 2.53139 on 1 procs for 854 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8037294868 -17.8038434311 -17.8038434311 Force two-norm initial, final = 0.0588937 2.11473e-07 Force max component initial, final = 0.0576793 9.35635e-08 Final line search alpha, max atom move = 1 9.35635e-08 Iterations, force evaluations = 854 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4142 | 2.4142 | 2.4142 | 0.0 | 95.37 Neigh | 0.0070457 | 0.0070457 | 0.0070457 | 0.0 | 0.28 Comm | 0.020181 | 0.020181 | 0.020181 | 0.0 | 0.80 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.00086832 | 0.00086832 | 0.00086832 | 0.0 | 0.03 Other | | 0.08889 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 626167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626167 -17.792576 -17.792576 13.701613 -2.8689918 0.44376297 43.530067 -17.792576 0 626200 -17.793622 -17.793622 -3.3960331 -1.9291318 -4.3796363 -3.8793312 -17.793622 0 626300 -17.793726 -17.793726 -0.035803083 -0.1298282 -0.0040359042 0.026454857 -17.793726 0 626400 -17.793727 -17.793727 -0.063464036 -0.24202648 0.062227655 -0.010593284 -17.793727 0 626500 -17.793728 -17.793728 -0.0026516743 -0.00903066 0.0056231694 -0.0045475323 -17.793728 0 626600 -17.793728 -17.793728 -0.0058217151 -0.012344521 0.032200879 -0.037321503 -17.793728 0 626700 -17.793728 -17.793728 -0.0090843932 -0.0081587591 -0.009568698 -0.0095257224 -17.793728 0 626800 -17.793728 -17.793728 -0.0009242011 -0.00056251238 -0.0036163267 0.0014062358 -17.793728 0 626900 -17.793728 -17.793728 0.00014556823 8.6765294e-05 0.00025422179 9.5717605e-05 -17.793728 0 627000 -17.793728 -17.793728 1.3848317e-05 1.6055543e-05 7.4963296e-06 1.799308e-05 -17.793728 0 627100 -17.793728 -17.793728 9.2381244e-07 1.7499516e-06 1.2925981e-06 -2.7111242e-07 -17.793728 0 627130 -17.793728 -17.793728 1.0391057e-07 2.8596712e-07 1.8824038e-07 -1.624758e-07 -17.793728 0 Loop time of 2.77414 on 1 procs for 963 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7925755422 -17.7937276935 -17.7937276935 Force two-norm initial, final = 0.188605 1.6632e-09 Force max component initial, final = 0.185259 1.21773e-09 Final line search alpha, max atom move = 1 1.21773e-09 Iterations, force evaluations = 963 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6328 | 2.6328 | 2.6328 | 0.0 | 94.91 Neigh | 0.01854 | 0.01854 | 0.01854 | 0.0 | 0.67 Comm | 0.022974 | 0.022974 | 0.022974 | 0.0 | 0.83 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.03 Other | | 0.09865 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 44 Dangerous builds = 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 : 627130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627130 -17.784194 -17.784194 12.067953 -2.3641284 0.68218626 37.8858 -17.784194 0 627200 -17.785049 -17.785049 -0.22590814 0.17758957 -1.075301 0.21998695 -17.785049 0 627300 -17.785069 -17.785069 -0.079329156 -0.24562756 -0.12946762 0.13710771 -17.785069 0 627400 -17.78507 -17.78507 0.081843511 0.015518009 0.11840507 0.11160746 -17.78507 0 627500 -17.78507 -17.78507 -0.075248987 -0.042985444 -0.11954196 -0.063219552 -17.78507 0 627600 -17.78507 -17.78507 0.00012893914 -0.016256881 0.015454956 0.0011887421 -17.78507 0 627700 -17.78507 -17.78507 0.0056180457 0.0088260278 0.0075140888 0.00051402053 -17.78507 0 627800 -17.78507 -17.78507 -0.024957058 -0.015959238 -0.030663216 -0.028248719 -17.78507 0 627900 -17.785071 -17.785071 4.6668216e-05 -0.0034069314 -0.0027014977 0.0062484338 -17.785071 0 628000 -17.785071 -17.785071 0.0013540912 -0.0063668537 -0.00047469506 0.010903822 -17.785071 0 628100 -17.785071 -17.785071 0.00047125721 0.00010960243 0.00037695676 0.00092721244 -17.785071 0 628134 -17.785071 -17.785071 0.00029042397 0.00041254954 0.00045426508 4.4573055e-06 -17.785071 0 Loop time of 4.08813 on 1 procs for 1004 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 = -17.7841942571 -17.7850705031 -17.7850705031 Force two-norm initial, final = 0.164145 2.97943e-06 Force max component initial, final = 0.161316 1.93499e-06 Final line search alpha, max atom move = 1 1.93499e-06 Iterations, force evaluations = 1004 2003 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.844 | 3.844 | 3.844 | 0.0 | 94.03 Neigh | 0.014286 | 0.014286 | 0.014286 | 0.0 | 0.35 Comm | 0.057816 | 0.057816 | 0.057816 | 0.0 | 1.41 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.03 Other | | 0.1707 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 628134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628134 -17.777276 -17.777276 9.2553058 -2.9717399 0.141302 30.596355 -17.777276 0 628200 -17.777854 -17.777854 -0.045479932 0.26505371 -0.51148148 0.10998797 -17.777854 0 628300 -17.77787 -17.77787 -0.19972864 -0.26153172 0.014231698 -0.3518859 -17.77787 0 628400 -17.777872 -17.777872 -0.039910998 -0.05750552 -0.21185746 0.14962999 -17.777872 0 628500 -17.777872 -17.777872 -0.016032635 -0.11237436 0.006128151 0.058148305 -17.777872 0 628600 -17.777872 -17.777872 0.00017370939 -0.0018357919 -0.0022243625 0.0045812827 -17.777872 0 628700 -17.777873 -17.777873 0.0031153293 0.0062635199 0.00068011311 0.002402355 -17.777873 0 628800 -17.777873 -17.777873 -0.0039213791 -0.0031094229 -0.0029634502 -0.0056912643 -17.777873 0 628900 -17.777873 -17.777873 0.0029872103 0.0029999674 0.0034662504 0.0024954131 -17.777873 0 628963 -17.777873 -17.777873 9.695604e-05 1.4756501e-05 0.0014858403 -0.0012097287 -17.777873 0 Loop time of 2.70696 on 1 procs for 829 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 = -17.7772762925 -17.7778725032 -17.7778725032 Force two-norm initial, final = 0.133019 8.18565e-06 Force max component initial, final = 0.130335 6.33153e-06 Final line search alpha, max atom move = 1 6.33153e-06 Iterations, force evaluations = 829 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.48 | 2.48 | 2.48 | 0.0 | 91.62 Neigh | 0.060833 | 0.060833 | 0.060833 | 0.0 | 2.25 Comm | 0.037253 | 0.037253 | 0.037253 | 0.0 | 1.38 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.03 Other | | 0.1278 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 628963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628963 -17.771758 -17.771758 7.2256219 -2.7153194 0.02507113 24.367114 -17.771758 0 629000 -17.772121 -17.772121 -0.14364241 -0.32111058 -0.1420413 0.032224637 -17.772121 0 629100 -17.772144 -17.772144 0.11970848 0.058779297 0.16502731 0.13531885 -17.772144 0 629200 -17.772145 -17.772145 -0.029831043 0.025736371 -0.10011915 -0.015110354 -17.772145 0 629300 -17.772145 -17.772145 -0.0029397182 -0.0082968616 0.0040812193 -0.0046035123 -17.772145 0 629400 -17.772145 -17.772145 -0.0027591199 -0.0020146125 0.0001149784 -0.0063777257 -17.772145 0 629500 -17.772145 -17.772145 0.00016954828 0.00025826189 0.00022751018 2.2872761e-05 -17.772145 0 629555 -17.772145 -17.772145 1.5705229e-05 -0.00021381993 -0.00019517685 0.00045611246 -17.772145 0 Loop time of 2.13376 on 1 procs for 592 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 = -17.7717582114 -17.7721449152 -17.7721449152 Force two-norm initial, final = 0.106123 2.3069e-06 Force max component initial, final = 0.103838 1.94366e-06 Final line search alpha, max atom move = 1 1.94366e-06 Iterations, force evaluations = 592 1183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9708 | 1.9708 | 1.9708 | 0.0 | 92.36 Neigh | 0.040183 | 0.040183 | 0.040183 | 0.0 | 1.88 Comm | 0.030766 | 0.030766 | 0.030766 | 0.0 | 1.44 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.03 Other | | 0.09125 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 629555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629555 -17.767539 -17.767539 6.0674689 -1.6963907 0.37958841 19.519209 -17.767539 0 629600 -17.767767 -17.767767 0.34557913 0.037606583 0.64217745 0.35695337 -17.767767 0 629700 -17.76778 -17.76778 0.048452347 0.089374941 0.2602762 -0.2042941 -17.76778 0 629800 -17.76778 -17.76778 -0.017004045 -0.053123337 -0.00056970572 0.0026809072 -17.76778 0 629900 -17.76778 -17.76778 0.0012470091 0.0017643447 -0.00025591916 0.0022326018 -17.76778 0 630000 -17.76778 -17.76778 -0.0012070669 -0.0012440212 -0.0029166946 0.00053951495 -17.76778 0 630051 -17.76778 -17.76778 -5.6552922e-05 7.1963195e-05 0.00012239841 -0.00036402037 -17.76778 0 Loop time of 1.62706 on 1 procs for 496 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7675391718 -17.7677797636 -17.7677797636 Force two-norm initial, final = 0.0847482 1.78233e-06 Force max component initial, final = 0.083203 1.55169e-06 Final line search alpha, max atom move = 1 1.55169e-06 Iterations, force evaluations = 496 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5376 | 1.5376 | 1.5376 | 0.0 | 94.50 Neigh | 0.0093298 | 0.0093298 | 0.0093298 | 0.0 | 0.57 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 0.73 Output | 0.00010371 | 0.00010371 | 0.00010371 | 0.0 | 0.01 Modify | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.03 Other | | 0.06761 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 630051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630051 -17.764601 -17.764601 4.2243651 -1.2343047 0.26029921 13.647101 -17.764601 0 630100 -17.764717 -17.764717 0.094703029 0.11970977 0.10295879 0.061440529 -17.764717 0 630200 -17.76472 -17.76472 -0.024434411 -0.0094064444 -0.037868555 -0.026028234 -17.76472 0 630300 -17.764721 -17.764721 0.0097559167 0.014435818 0.004209009 0.010622923 -17.764721 0 630400 -17.764721 -17.764721 -0.0015539735 -0.0012501639 -0.0064690555 0.0030572987 -17.764721 0 630500 -17.764721 -17.764721 -1.8532728e-05 -0.00036447947 -0.00010625802 0.0004151393 -17.764721 0 630550 -17.764721 -17.764721 6.0341329e-06 8.6428945e-06 3.9382816e-06 5.5212227e-06 -17.764721 0 Loop time of 1.49888 on 1 procs for 499 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7646010718 -17.7647205133 -17.7647205133 Force two-norm initial, final = 0.059275 5.56672e-08 Force max component initial, final = 0.0581864 3.68571e-08 Final line search alpha, max atom move = 1 3.68571e-08 Iterations, force evaluations = 499 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3914 | 1.3914 | 1.3914 | 0.0 | 92.83 Neigh | 0.021097 | 0.021097 | 0.021097 | 0.0 | 1.41 Comm | 0.011505 | 0.011505 | 0.011505 | 0.0 | 0.77 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.04 Other | | 0.07427 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 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 : 630550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630550 -17.762881 -17.762881 2.4621342 -0.72859984 0.14040529 7.9745973 -17.762881 0 630600 -17.762921 -17.762921 -0.0015678845 -0.074675565 0.46720646 -0.39723455 -17.762921 0 630700 -17.762922 -17.762922 0.010703376 -0.002694307 0.0032363212 0.031568115 -17.762922 0 630800 -17.762922 -17.762922 -2.1731383e-05 -0.00016696728 0.0016424923 -0.0015407192 -17.762922 0 630900 -17.762922 -17.762922 5.6693233e-05 0.00036725623 1.0239185e-05 -0.00020741572 -17.762922 0 630901 -17.762922 -17.762922 -7.5674106e-05 -0.00011044032 -0.00011428895 -2.2930507e-06 -17.762922 0 Loop time of 1.36911 on 1 procs for 351 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 = -17.7628807776 -17.7629222488 -17.7629222488 Force two-norm initial, final = 0.034641 1.09914e-06 Force max component initial, final = 0.0340067 4.87417e-07 Final line search alpha, max atom move = 1 4.87417e-07 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2745 | 1.2745 | 1.2745 | 0.0 | 93.09 Neigh | 0.0030518 | 0.0030518 | 0.0030518 | 0.0 | 0.22 Comm | 0.024032 | 0.024032 | 0.024032 | 0.0 | 1.76 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.03 Other | | 0.06713 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 630901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630901 -17.762353 -17.762353 0.76705922 -0.20789349 0.022627436 2.4864437 -17.762353 0 631000 -17.762357 -17.762357 -0.025916095 -0.032853958 0.0093452877 -0.054239613 -17.762357 0 631100 -17.762357 -17.762357 -0.0028202802 0.00026781849 -0.0046660183 -0.0040626409 -17.762357 0 631200 -17.762357 -17.762357 -0.0011859174 -0.0017533223 7.6330312e-05 -0.0018807601 -17.762357 0 631300 -17.762357 -17.762357 -0.00041635358 -0.00034289288 -0.00053765374 -0.00036851411 -17.762357 0 631373 -17.762357 -17.762357 -6.394338e-05 8.0384159e-06 -5.1883305e-05 -0.00014798525 -17.762357 0 Loop time of 1.31151 on 1 procs for 472 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 = -17.7623526435 -17.7623567491 -17.7623567491 Force two-norm initial, final = 0.0107933 8.49826e-07 Force max component initial, final = 0.0106042 6.3113e-07 Final line search alpha, max atom move = 1 6.3113e-07 Iterations, force evaluations = 472 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2616 | 1.2616 | 1.2616 | 0.0 | 96.20 Neigh | 0.0015399 | 0.0015399 | 0.0015399 | 0.0 | 0.12 Comm | 0.011023 | 0.011023 | 0.011023 | 0.0 | 0.84 Output | 7.4625e-05 | 7.4625e-05 | 7.4625e-05 | 0.0 | 0.01 Modify | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.04 Other | | 0.03677 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631373 -17.763009 -17.763009 -0.8764844 0.30458014 -0.091992629 -2.8420407 -17.763009 0 631400 -17.763014 -17.763014 0.0049225191 0.002336841 0.0023719633 0.010058753 -17.763014 0 631500 -17.763015 -17.763015 0.016249106 0.027048451 0.052505055 -0.030806186 -17.763015 0 631600 -17.763015 -17.763015 -0.0043926094 0.050960472 -0.044335102 -0.019803199 -17.763015 0 631700 -17.763015 -17.763015 -0.017002556 -0.021344754 -0.033377654 0.0037147402 -17.763015 0 631800 -17.763015 -17.763015 -1.2218462e-05 0.0010494624 -0.00050692409 -0.00057919374 -17.763015 0 631861 -17.763015 -17.763015 0.001069294 0.0010928818 0.0011872028 0.00092779738 -17.763015 0 Loop time of 2.03677 on 1 procs for 488 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 = -17.7630092413 -17.7630146905 -17.7630146905 Force two-norm initial, final = 0.0123687 7.9452e-06 Force max component initial, final = 0.0121212 5.0632e-06 Final line search alpha, max atom move = 1 5.0632e-06 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9521 | 1.9521 | 1.9521 | 0.0 | 95.84 Neigh | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.04 Comm | 0.011864 | 0.011864 | 0.011864 | 0.0 | 0.58 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.016269 | 0.016269 | 0.016269 | 0.0 | 0.80 Other | | 0.05557 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631861 -17.764862 -17.764862 -2.483428 0.7888924 -0.20203603 -8.0371404 -17.764862 0 631900 -17.764902 -17.764902 -0.20514613 -0.053026366 -0.49805956 -0.064352451 -17.764902 0 632000 -17.764905 -17.764905 0.058463114 -0.051211148 0.020629799 0.20597069 -17.764905 0 632100 -17.764906 -17.764906 -0.095830235 -0.0037946015 -0.089596435 -0.19409967 -17.764906 0 632200 -17.764906 -17.764906 0.029391834 -0.011030631 0.043347644 0.055858491 -17.764906 0 632300 -17.764906 -17.764906 -0.00021389912 -0.00079820063 0.0013475812 -0.001191078 -17.764906 0 632400 -17.764906 -17.764906 -0.00012623043 -0.00044812206 0.00035886259 -0.00028943182 -17.764906 0 632500 -17.764906 -17.764906 -0.0002672827 -0.00098096489 -0.00030022421 0.00047934101 -17.764906 0 632600 -17.764906 -17.764906 -0.00015630601 -0.00013434868 -0.00034310048 8.5311249e-06 -17.764906 0 632700 -17.764906 -17.764906 -5.0153026e-05 -7.9746326e-05 -4.9862073e-05 -2.0850678e-05 -17.764906 0 632739 -17.764906 -17.764906 1.3389648e-08 3.7005316e-08 7.2221758e-08 -6.905813e-08 -17.764906 0 Loop time of 2.75525 on 1 procs for 878 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 = -17.7648617729 -17.7649062367 -17.7649062367 Force two-norm initial, final = 0.0349404 5.33929e-10 Force max component initial, final = 0.0342768 3.07981e-10 Final line search alpha, max atom move = 1 3.07981e-10 Iterations, force evaluations = 878 1753 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6646 | 2.6646 | 2.6646 | 0.0 | 96.71 Neigh | 0.003823 | 0.003823 | 0.003823 | 0.0 | 0.14 Comm | 0.021084 | 0.021084 | 0.021084 | 0.0 | 0.77 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.00089049 | 0.00089049 | 0.00089049 | 0.0 | 0.03 Other | | 0.06467 | | | 2.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 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 : 632739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632739 -17.767939 -17.767939 -4.071403 1.2219098 -0.31031375 -13.125805 -17.767939 0 632800 -17.768051 -17.768051 -0.036926667 -0.7688145 0.19606854 0.46196596 -17.768051 0 632900 -17.768058 -17.768058 0.0068046916 0.29073762 -0.38609714 0.1157736 -17.768058 0 633000 -17.76806 -17.76806 0.058485115 -0.018465813 0.22062609 -0.026704928 -17.76806 0 633100 -17.76806 -17.76806 0.0042529189 -0.012010841 0.020323846 0.004445751 -17.76806 0 633200 -17.76806 -17.76806 0.011595263 -0.0017144067 0.041664503 -0.0051643087 -17.76806 0 633300 -17.76806 -17.76806 0.0008486725 0.0024017582 -0.0018137237 0.001957983 -17.76806 0 633400 -17.76806 -17.76806 0.0026389921 0.0027531162 0.0040527697 0.0011110904 -17.76806 0 633500 -17.76806 -17.76806 -0.0013034801 -0.0023019605 -0.001409213 -0.00019926684 -17.76806 0 633600 -17.76806 -17.76806 -3.8497652e-06 -6.2343269e-06 -6.2745315e-06 9.5956294e-07 -17.76806 0 633668 -17.76806 -17.76806 6.3967993e-06 4.4517666e-06 5.3429954e-06 9.3956361e-06 -17.76806 0 Loop time of 3.33018 on 1 procs for 929 steps with 116 atoms 52.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7679393836 -17.768060326 -17.768060326 Force two-norm initial, final = 0.0570322 5.73436e-08 Force max component initial, final = 0.0559729 4.00661e-08 Final line search alpha, max atom move = 1 4.00661e-08 Iterations, force evaluations = 929 1857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.185 | 3.185 | 3.185 | 0.0 | 95.64 Neigh | 0.006901 | 0.006901 | 0.006901 | 0.0 | 0.21 Comm | 0.069819 | 0.069819 | 0.069819 | 0.0 | 2.10 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.03 Other | | 0.06738 | | | 2.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15551 ave 15551 max 15551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15551 Ave neighs/atom = 134.06 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 : 633668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633668 -17.772287 -17.772287 -5.6479428 1.5855193 -0.41119081 -18.118157 -17.772287 0 633700 -17.7725 -17.7725 0.29761056 -0.21681039 0.73310561 0.37653647 -17.7725 0 633800 -17.772522 -17.772522 0.021898249 -0.35147964 0.10480034 0.31237405 -17.772522 0 633900 -17.772522 -17.772522 0.069650474 0.073886412 0.05434066 0.080724351 -17.772522 0 634000 -17.772522 -17.772522 -0.0045590189 -0.0051234244 -0.01199949 0.0034458577 -17.772522 0 634100 -17.772522 -17.772522 -0.002148537 -0.0015638849 -0.0016904233 -0.0031913028 -17.772522 0 634200 -17.772522 -17.772522 -0.00029464584 -0.0031042996 -0.0026955952 0.0049159572 -17.772522 0 634300 -17.772522 -17.772522 0.00026772021 0.00032942641 0.00031475153 0.00015898269 -17.772522 0 634374 -17.772522 -17.772522 -2.9761788e-08 -2.4627424e-06 2.6183403e-06 -2.4488332e-07 -17.772522 0 Loop time of 1.93262 on 1 procs for 706 steps with 116 atoms 78.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7722870725 -17.7725222943 -17.7725222943 Force two-norm initial, final = 0.0786802 9.17052e-08 Force max component initial, final = 0.0772483 1.8671e-08 Final line search alpha, max atom move = 0.5 9.33551e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8227 | 1.8227 | 1.8227 | 0.0 | 94.31 Neigh | 0.015909 | 0.015909 | 0.015909 | 0.0 | 0.82 Comm | 0.035119 | 0.035119 | 0.035119 | 0.0 | 1.82 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00074577 | 0.00074577 | 0.00074577 | 0.0 | 0.04 Other | | 0.05798 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 634374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634374 -17.777961 -17.777961 -6.4705134 2.8145577 -0.35525811 -21.87084 -17.777961 0 634400 -17.778308 -17.778308 -0.36229843 -0.52576035 -0.58873098 0.027596037 -17.778308 0 634500 -17.778347 -17.778347 -0.017293827 -0.03434608 -0.034985117 0.017449716 -17.778347 0 634600 -17.778349 -17.778349 0.0034523301 0.042462804 0.0027105401 -0.034816354 -17.778349 0 634700 -17.778349 -17.778349 0.0061296446 0.0059885358 -0.0010708697 0.013471268 -17.778349 0 634800 -17.778349 -17.778349 1.0471077e-05 -0.0009399049 0.00037043683 0.0006008813 -17.778349 0 634812 -17.778349 -17.778349 6.2868683e-05 -1.0524155e-05 0.00015058109 4.8549113e-05 -17.778349 0 Loop time of 1.42277 on 1 procs for 438 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 = -17.7779613938 -17.7783486786 -17.7783486786 Force two-norm initial, final = 0.0954699 9.13479e-07 Force max component initial, final = 0.0932252 6.41677e-07 Final line search alpha, max atom move = 1 6.41677e-07 Iterations, force evaluations = 438 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3423 | 1.3423 | 1.3423 | 0.0 | 94.34 Neigh | 0.035038 | 0.035038 | 0.035038 | 0.0 | 2.46 Comm | 0.012138 | 0.012138 | 0.012138 | 0.0 | 0.85 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.03 Other | | 0.03276 | | | 2.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634812 -17.785089 -17.785089 -8.0612191 2.9428597 -0.43458071 -26.691936 -17.785089 0 634900 -17.785635 -17.785635 0.60013829 1.5624282 0.72847658 -0.49048988 -17.785635 0 635000 -17.785642 -17.785642 -0.013710293 -0.016518707 -0.022069441 -0.0025427313 -17.785642 0 635100 -17.785642 -17.785642 -0.0054372711 -0.006215619 -0.00068252434 -0.0094136699 -17.785642 0 635200 -17.785642 -17.785642 -0.0067817545 -0.0017222682 -0.028731283 0.010108288 -17.785642 0 635300 -17.785642 -17.785642 -0.00081630446 0.0010338865 -0.0011434796 -0.0023393203 -17.785642 0 635400 -17.785642 -17.785642 -0.0076951848 -0.013346509 0.0037472637 -0.013486309 -17.785642 0 635500 -17.785642 -17.785642 -0.0011327264 -0.0018272078 -0.0014094202 -0.00016155132 -17.785642 0 635600 -17.785642 -17.785642 -0.00015210053 -0.0007230988 -0.00020357041 0.00047036761 -17.785642 0 635643 -17.785642 -17.785642 4.7784631e-05 4.4415367e-05 3.1490169e-05 6.7448358e-05 -17.785642 0 Loop time of 2.33616 on 1 procs for 831 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 = -17.7850887864 -17.7856424071 -17.7856424071 Force two-norm initial, final = 0.116231 4.30375e-07 Force max component initial, final = 0.11374 2.87415e-07 Final line search alpha, max atom move = 1 2.87415e-07 Iterations, force evaluations = 831 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1658 | 2.1658 | 2.1658 | 0.0 | 92.71 Neigh | 0.046389 | 0.046389 | 0.046389 | 0.0 | 1.99 Comm | 0.042335 | 0.042335 | 0.042335 | 0.0 | 1.81 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.04 Other | | 0.08054 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 635643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 635643 -17.793614 -17.793614 -10.312038 1.9346653 -0.61825956 -32.252521 -17.793614 0 635700 -17.794382 -17.794382 0.32714834 0.66038962 0.36593067 -0.044875286 -17.794382 0 635800 -17.794411 -17.794411 0.044260917 -0.1757363 0.20363003 0.10488902 -17.794411 0 635900 -17.794411 -17.794411 0.046371912 0.057167591 -0.075248444 0.15719659 -17.794411 0 636000 -17.794411 -17.794411 -0.0014682777 -0.0039550594 0.0023341784 -0.002783952 -17.794411 0 636068 -17.794411 -17.794411 -0.00051178378 0.00079195643 -0.0009738006 -0.0013535072 -17.794411 0 Loop time of 1.3335 on 1 procs for 425 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 = -17.793614113 -17.7944107241 -17.7944107241 Force two-norm initial, final = 0.139736 8.05921e-06 Force max component initial, final = 0.137385 5.76556e-06 Final line search alpha, max atom move = 1 5.76556e-06 Iterations, force evaluations = 425 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2196 | 1.2196 | 1.2196 | 0.0 | 91.46 Neigh | 0.033572 | 0.033572 | 0.033572 | 0.0 | 2.52 Comm | 0.012215 | 0.012215 | 0.012215 | 0.0 | 0.92 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.03 Other | | 0.06758 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 636068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636068 -17.803604 -17.803604 -11.375867 2.4199028 -0.36844057 -36.179063 -17.803604 0 636100 -17.804535 -17.804535 -0.50545946 -0.68155565 -1.0434066 0.20858389 -17.804535 0 636200 -17.804637 -17.804637 -0.00087195336 0.0037999141 -0.030395584 0.02397981 -17.804637 0 636300 -17.80464 -17.80464 0.00058289445 -0.032124321 0.022635645 0.011237359 -17.80464 0 636400 -17.80464 -17.80464 -0.0050844507 -0.0055796123 -0.010604266 0.00093052592 -17.80464 0 636500 -17.80464 -17.80464 0.00052119574 0.00045098067 -0.00019446719 0.0013070737 -17.80464 0 636600 -17.80464 -17.80464 -1.6837343e-05 -6.1086199e-06 -9.5361031e-06 -3.4867305e-05 -17.80464 0 636700 -17.80464 -17.80464 4.8071371e-06 7.2357002e-06 4.526258e-06 2.6594531e-06 -17.80464 0 636715 -17.80464 -17.80464 1.7196321e-09 1.0004196e-09 4.6238231e-09 -4.653466e-10 -17.80464 0 Loop time of 2.07965 on 1 procs for 647 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8036037354 -17.8046397793 -17.8046397793 Force two-norm initial, final = 0.15678 3.02491e-09 Force max component initial, final = 0.154043 7.35044e-10 Final line search alpha, max atom move = 0.5 3.67522e-10 Iterations, force evaluations = 647 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.961 | 1.961 | 1.961 | 0.0 | 94.30 Neigh | 0.043135 | 0.043135 | 0.043135 | 0.0 | 2.07 Comm | 0.016824 | 0.016824 | 0.016824 | 0.0 | 0.81 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.03 Other | | 0.0579 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 65 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 : 636715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636715 -17.81513 -17.81513 -12.348027 2.1936281 -0.44532339 -38.792385 -17.81513 0 636800 -17.816322 -17.816322 -0.014341293 0.4646674 -1.0417427 0.53405145 -17.816322 0 636900 -17.816369 -17.816369 -0.074320959 -0.052908212 -0.091053577 -0.079001087 -17.816369 0 637000 -17.81637 -17.81637 -0.025697058 0.050492029 0.013316253 -0.14089946 -17.81637 0 637100 -17.81637 -17.81637 -0.016379406 0.079988679 -0.018597987 -0.11052891 -17.81637 0 637200 -17.81637 -17.81637 -0.00019231201 -0.0018055147 -0.017427014 0.018655592 -17.81637 0 637300 -17.81637 -17.81637 0.0016098399 -0.00035320728 0.0021475137 0.0030352134 -17.81637 0 637379 -17.81637 -17.81637 -0.00082482093 0.00025580464 -0.00071282224 -0.0020174452 -17.81637 0 Loop time of 2.3297 on 1 procs for 664 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8151303969 -17.8163698672 -17.8163698672 Force two-norm initial, final = 0.168083 9.18903e-06 Force max component initial, final = 0.165086 8.58582e-06 Final line search alpha, max atom move = 1 8.58582e-06 Iterations, force evaluations = 664 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1172 | 2.1172 | 2.1172 | 0.0 | 90.88 Neigh | 0.072981 | 0.072981 | 0.072981 | 0.0 | 3.13 Comm | 0.018507 | 0.018507 | 0.018507 | 0.0 | 0.79 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00068092 | 0.00068092 | 0.00068092 | 0.0 | 0.03 Other | | 0.1201 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 100 Dangerous builds = 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 : 637379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637379 -17.827769 -17.827769 -14.731857 -0.88378709 -0.34750348 -42.964281 -17.827769 0 637400 -17.829023 -17.829023 -2.5966854 9.2191428 -8.3715293 -8.6376697 -17.829023 0 637500 -17.829235 -17.829235 0.1897358 -0.20617167 0.35906994 0.41630913 -17.829235 0 637600 -17.829237 -17.829237 -0.01357938 0.040392373 -0.11403494 0.032904424 -17.829237 0 637700 -17.829238 -17.829238 -0.011591336 -0.23566383 0.051183013 0.14970681 -17.829238 0 637800 -17.829239 -17.829239 -0.0060369411 -0.0023287938 -0.015103475 -0.00067855401 -17.829239 0 637900 -17.829239 -17.829239 0.0037931083 0.015042621 -0.0076450877 0.0039817914 -17.829239 0 638000 -17.829239 -17.829239 0.00039692435 0.0013824034 -5.7327734e-05 -0.00013430259 -17.829239 0 638031 -17.829239 -17.829239 -2.6746155e-05 -7.3795513e-05 7.9018533e-05 -8.5461486e-05 -17.829239 0 Loop time of 2.16541 on 1 procs for 652 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 = -17.8277687005 -17.8292386151 -17.8292386151 Force two-norm initial, final = 0.185659 6.68565e-07 Force max component initial, final = 0.182744 3.63518e-07 Final line search alpha, max atom move = 1 3.63518e-07 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0535 | 2.0535 | 2.0535 | 0.0 | 94.83 Neigh | 0.024693 | 0.024693 | 0.024693 | 0.0 | 1.14 Comm | 0.023495 | 0.023495 | 0.023495 | 0.0 | 1.09 Output | 0.0001266 | 0.0001266 | 0.0001266 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.03 Other | | 0.06292 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 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 : 638031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638031 -17.841074 -17.841074 -15.00252 -2.3981248 -0.38672113 -42.222714 -17.841074 0 638100 -17.842509 -17.842509 -0.48796309 -2.8610333 -0.013119277 1.4102633 -17.842509 0 638200 -17.842544 -17.842544 0.22861691 0.011967633 0.38449571 0.28938739 -17.842544 0 638300 -17.842546 -17.842546 -0.12629467 -0.11462755 0.045028279 -0.30928475 -17.842546 0 638400 -17.842547 -17.842547 -0.021784147 -0.00080073823 -0.044223566 -0.020328138 -17.842547 0 638500 -17.842548 -17.842548 -0.0099947003 -0.017822802 -0.0053822529 -0.0067790456 -17.842548 0 638600 -17.842548 -17.842548 -0.004863094 -0.0077331257 -0.0060563465 -0.00079980967 -17.842548 0 638700 -17.842548 -17.842548 -0.0025231865 -0.0032179934 -0.0028264261 -0.00152514 -17.842548 0 638800 -17.842548 -17.842548 0.0015157585 0.00033370278 -0.0024451517 0.0066587244 -17.842548 0 638875 -17.842548 -17.842548 -4.1764751e-06 0.00013903707 0.0002484242 -0.0003999907 -17.842548 0 Loop time of 2.61282 on 1 procs for 844 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8410739544 -17.8425478192 -17.8425478192 Force two-norm initial, final = 0.182792 2.41052e-06 Force max component initial, final = 0.179486 1.70042e-06 Final line search alpha, max atom move = 1 1.70042e-06 Iterations, force evaluations = 844 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4464 | 2.4464 | 2.4464 | 0.0 | 93.63 Neigh | 0.025595 | 0.025595 | 0.025595 | 0.0 | 0.98 Comm | 0.021129 | 0.021129 | 0.021129 | 0.0 | 0.81 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.00083184 | 0.00083184 | 0.00083184 | 0.0 | 0.03 Other | | 0.1187 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 59 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 : 638875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638875 -17.853771 -17.853771 -12.971663 -1.909746 1.4163698 -38.421614 -17.853771 0 638900 -17.854877 -17.854877 -1.1043805 2.3827695 -0.67675044 -5.0191607 -17.854877 0 639000 -17.854998 -17.854998 -0.26909882 0.50586873 -0.29777237 -1.0153928 -17.854998 0 639100 -17.855001 -17.855001 -0.049591171 -0.034408007 -0.19211286 0.077747349 -17.855001 0 639200 -17.855002 -17.855002 -0.03898104 -0.11562922 -0.071811652 0.070497748 -17.855002 0 639300 -17.855002 -17.855002 -0.010341908 -0.0064174435 -0.033805547 0.009197267 -17.855002 0 639400 -17.855002 -17.855002 0.0058515184 0.0097174653 0.016157935 -0.0083208454 -17.855002 0 639500 -17.855002 -17.855002 0.00031824887 0.00075553351 0.0012947004 -0.0010954873 -17.855002 0 639594 -17.855002 -17.855002 3.4169029e-06 1.2668541e-06 5.6672911e-06 3.3165635e-06 -17.855002 0 Loop time of 1.98657 on 1 procs for 719 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8537708276 -17.8550020871 -17.8550020871 Force two-norm initial, final = 0.166373 7.56618e-07 Force max component initial, final = 0.163236 1.48568e-07 Final line search alpha, max atom move = 0.5 7.42839e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.866 | 1.866 | 1.866 | 0.0 | 93.93 Neigh | 0.022596 | 0.022596 | 0.022596 | 0.0 | 1.14 Comm | 0.029792 | 0.029792 | 0.029792 | 0.0 | 1.50 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00067711 | 0.00067711 | 0.00067711 | 0.0 | 0.03 Other | | 0.0674 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639594 -17.864228 -17.864228 -10.481944 -3.7306877 2.8511882 -30.566331 -17.864228 0 639600 -17.86474 -17.86474 -6.6953106 -5.75614 -6.8175021 -7.5122898 -17.86474 0 639700 -17.864992 -17.864992 0.063082956 0.059680235 -0.10638911 0.23595774 -17.864992 0 639800 -17.865001 -17.865001 0.17770762 0.2045473 0.13676333 0.19181224 -17.865001 0 639900 -17.865002 -17.865002 0.18650856 0.15024476 0.13609246 0.27318844 -17.865002 0 640000 -17.865002 -17.865002 -0.079941094 -0.13090004 -0.046011878 -0.062911361 -17.865002 0 640100 -17.865002 -17.865002 -8.5624804e-05 -0.00025523443 -0.00023784666 0.00023620668 -17.865002 0 640200 -17.865002 -17.865002 -6.7228522e-05 -0.00010100301 -2.5234452e-05 -7.5448107e-05 -17.865002 0 640275 -17.865002 -17.865002 3.5911073e-06 3.9109765e-06 -5.072535e-07 7.369599e-06 -17.865002 0 Loop time of 2.21314 on 1 procs for 681 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8642276417 -17.8650021379 -17.8650021379 Force two-norm initial, final = 0.133614 3.89442e-08 Force max component initial, final = 0.129799 3.12978e-08 Final line search alpha, max atom move = 1 3.12978e-08 Iterations, force evaluations = 681 1361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0667 | 2.0667 | 2.0667 | 0.0 | 93.38 Neigh | 0.035426 | 0.035426 | 0.035426 | 0.0 | 1.60 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 0.76 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.03 Other | | 0.0935 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 640275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640275 -17.87063 -17.87063 -6.618621 -6.2332152 4.5675411 -18.190189 -17.87063 0 640300 -17.870868 -17.870868 -3.4435992 0.78992942 -7.7918396 -3.3288874 -17.870868 0 640400 -17.870904 -17.870904 -0.49701059 -0.3526908 -0.87667342 -0.26166756 -17.870904 0 640500 -17.870907 -17.870907 -0.33831714 -0.009024541 -0.50023222 -0.50569465 -17.870907 0 640600 -17.870908 -17.870908 0.026613865 -0.024809745 0.052002138 0.052649202 -17.870908 0 640700 -17.870908 -17.870908 0.0094865038 0.027452514 -0.0020361508 0.0030431483 -17.870908 0 640800 -17.870908 -17.870908 -0.024478382 -0.034975682 -0.010694886 -0.027764579 -17.870908 0 640900 -17.870908 -17.870908 -0.0030227545 -0.02989547 0.013296661 0.0075305451 -17.870908 0 641000 -17.870908 -17.870908 -0.00036857927 -0.0020006596 0.00018684926 0.00070807248 -17.870908 0 641100 -17.870908 -17.870908 -4.2686123e-05 -0.0012796206 0.0020991891 -0.00094762693 -17.870908 0 641200 -17.870908 -17.870908 1.0473783e-05 -1.0434051e-05 6.9041361e-05 -2.7185962e-05 -17.870908 0 641261 -17.870908 -17.870908 -2.3369127e-06 -1.0098768e-05 8.4885608e-06 -5.4005306e-06 -17.870908 0 Loop time of 3.03221 on 1 procs for 986 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8706297428 -17.8709077346 -17.8709077346 Force two-norm initial, final = 0.0851958 7.2697e-08 Force max component initial, final = 0.0772165 4.28603e-08 Final line search alpha, max atom move = 1 4.28603e-08 Iterations, force evaluations = 986 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7972 | 2.7972 | 2.7972 | 0.0 | 92.25 Neigh | 0.031482 | 0.031482 | 0.031482 | 0.0 | 1.04 Comm | 0.054283 | 0.054283 | 0.054283 | 0.0 | 1.79 Output | 0.00017881 | 0.00017881 | 0.00017881 | 0.0 | 0.01 Modify | 0.00096774 | 0.00096774 | 0.00096774 | 0.0 | 0.03 Other | | 0.1481 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 39 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641261 -17.87192 -17.87192 -1.2647038 -7.4145038 6.5133396 -2.8929472 -17.87192 0 641300 -17.871931 -17.871931 -0.078962837 0.088126262 -0.19832021 -0.12669456 -17.871931 0 641400 -17.871931 -17.871931 -0.0013943622 -0.00079182623 -0.0008337465 -0.0025575138 -17.871931 0 641500 -17.871931 -17.871931 -7.8374228e-05 0.00020007267 -0.00034074166 -9.4453691e-05 -17.871931 0 641600 -17.871931 -17.871931 7.5582812e-05 0.00014821447 2.0917258e-06 7.6442241e-05 -17.871931 0 641622 -17.871931 -17.871931 4.0139977e-06 4.3665918e-06 4.2774286e-06 3.3979725e-06 -17.871931 0 Loop time of 1.48032 on 1 procs for 361 steps with 116 atoms 49.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8719204864 -17.8719312233 -17.8719312233 Force two-norm initial, final = 0.0437095 1.14547e-07 Force max component initial, final = 0.0314665 2.17128e-08 Final line search alpha, max atom move = 0.5 1.08564e-08 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3819 | 1.3819 | 1.3819 | 0.0 | 93.35 Neigh | 0.0013981 | 0.0013981 | 0.0013981 | 0.0 | 0.09 Comm | 0.040245 | 0.040245 | 0.040245 | 0.0 | 2.72 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00036025 | 0.00036025 | 0.00036025 | 0.0 | 0.02 Other | | 0.05635 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 641622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641622 -17.868446 -17.868446 3.9366784 -7.8291119 7.9346186 11.704528 -17.868446 0 641700 -17.868552 -17.868552 0.047736479 0.099764604 -0.24487493 0.28831977 -17.868552 0 641800 -17.868554 -17.868554 -0.032478202 -0.00402105 -0.058507316 -0.034906241 -17.868554 0 641900 -17.868554 -17.868554 0.0030026805 -0.0018529466 0.031590338 -0.02072935 -17.868554 0 642000 -17.868554 -17.868554 -3.0739489e-05 0.001038124 -0.001289934 0.00015959154 -17.868554 0 642100 -17.868554 -17.868554 8.4843811e-06 0.00029053074 -0.0001623871 -0.00010269049 -17.868554 0 642200 -17.868554 -17.868554 5.5655025e-06 0.00017485798 -0.0002221829 6.4021429e-05 -17.868554 0 642300 -17.868554 -17.868554 -1.4421664e-06 1.6048867e-05 -1.574627e-05 -4.629096e-06 -17.868554 0 642400 -17.868554 -17.868554 3.8114541e-07 2.2396681e-07 2.0974096e-07 7.0972846e-07 -17.868554 0 642414 -17.868554 -17.868554 4.7734686e-06 4.7761525e-06 3.2144237e-06 6.3298297e-06 -17.868554 0 Loop time of 2.55914 on 1 procs for 792 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8684459349 -17.8685535995 -17.8685535995 Force two-norm initial, final = 0.0692669 3.75142e-08 Force max component initial, final = 0.0496711 2.68611e-08 Final line search alpha, max atom move = 1 2.68611e-08 Iterations, force evaluations = 792 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3908 | 2.3908 | 2.3908 | 0.0 | 93.42 Neigh | 0.0064361 | 0.0064361 | 0.0064361 | 0.0 | 0.25 Comm | 0.059413 | 0.059413 | 0.059413 | 0.0 | 2.32 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00079584 | 0.00079584 | 0.00079584 | 0.0 | 0.03 Other | | 0.1015 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 642414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 642414 -17.861871 -17.861871 8.0625208 -6.6006168 8.4950418 22.293137 -17.861871 0 642500 -17.862256 -17.862256 -0.42542083 -0.48583222 -0.22799798 -0.56243229 -17.862256 0 642600 -17.862263 -17.862263 -0.41802279 -0.46148407 -0.55010753 -0.24247677 -17.862263 0 642700 -17.862264 -17.862264 -0.082448816 -0.1056542 -0.041694266 -0.099997981 -17.862264 0 642800 -17.862265 -17.862265 -0.025412262 -0.024269477 -0.018461978 -0.033505332 -17.862265 0 642900 -17.862265 -17.862265 -0.0015859111 0.010348509 0.0092207491 -0.024326992 -17.862265 0 643000 -17.862265 -17.862265 0.033107349 0.04479931 0.034959411 0.019563324 -17.862265 0 643100 -17.862265 -17.862265 0.0052174072 -0.0024335417 -0.0018444055 0.019930169 -17.862265 0 643200 -17.862265 -17.862265 -0.0001282274 0.0016252178 -0.0021525069 0.00014260686 -17.862265 0 643300 -17.862265 -17.862265 -0.0077714883 -0.0092854067 -0.0058838386 -0.0081452195 -17.862265 0 643400 -17.862265 -17.862265 2.7039474e-05 -4.3027221e-05 -0.00012010563 0.00024425127 -17.862265 0 643404 -17.862265 -17.862265 -0.00034041185 -0.00082339456 -0.00022813637 3.0295393e-05 -17.862265 0 Loop time of 3.08349 on 1 procs for 990 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8618705205 -17.8622647382 -17.8622647382 Force two-norm initial, final = 0.106635 3.66463e-06 Force max component initial, final = 0.0946176 3.49631e-06 Final line search alpha, max atom move = 1 3.49631e-06 Iterations, force evaluations = 990 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9001 | 2.9001 | 2.9001 | 0.0 | 94.05 Neigh | 0.015532 | 0.015532 | 0.015532 | 0.0 | 0.50 Comm | 0.048377 | 0.048377 | 0.048377 | 0.0 | 1.57 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0010026 | 0.0010026 | 0.0010026 | 0.0 | 0.03 Other | | 0.1183 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 643404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643404 -17.854139 -17.854139 9.4796338 -6.916335 8.1552074 27.200029 -17.854139 0 643500 -17.854643 -17.854643 1.4320143 -0.56166542 2.924539 1.9331692 -17.854643 0 643600 -17.854654 -17.854654 0.021589333 -0.02824101 -0.019647366 0.11265638 -17.854654 0 643700 -17.854654 -17.854654 0.028918226 0.033466022 0.032071755 0.021216902 -17.854654 0 643800 -17.854654 -17.854654 0.013410917 0.0082221908 0.013907341 0.01810322 -17.854654 0 643900 -17.854654 -17.854654 0.0030393108 -0.0032653297 0.013043709 -0.00066044705 -17.854654 0 644000 -17.854654 -17.854654 -0.0037994415 -0.0078925447 0.0028004208 -0.0063062005 -17.854654 0 644100 -17.854654 -17.854654 -0.00013860436 -0.001116676 0.0014111466 -0.00071028363 -17.854654 0 644200 -17.854654 -17.854654 0.0014431185 0.00084213468 0.0016689537 0.001818267 -17.854654 0 644204 -17.854654 -17.854654 0.00013488292 7.0305111e-06 0.00017315375 0.00022446449 -17.854654 0 Loop time of 2.24917 on 1 procs for 800 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 = -17.8541388111 -17.8546541764 -17.8546541764 Force two-norm initial, final = 0.126033 1.37504e-06 Force max component initial, final = 0.115475 9.52881e-07 Final line search alpha, max atom move = 1 9.52881e-07 Iterations, force evaluations = 800 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0679 | 2.0679 | 2.0679 | 0.0 | 91.94 Neigh | 0.059112 | 0.059112 | 0.059112 | 0.0 | 2.63 Comm | 0.032522 | 0.032522 | 0.032522 | 0.0 | 1.45 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.04 Other | | 0.08869 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 644204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644204 -17.846366 -17.846366 9.755348 -5.9896637 7.3068337 27.948874 -17.846366 0 644300 -17.846889 -17.846889 -0.017759559 -0.40862232 0.80437739 -0.44903374 -17.846889 0 644400 -17.846897 -17.846897 0.16453128 0.35393604 -0.062186197 0.20184399 -17.846897 0 644500 -17.846898 -17.846898 0.17811417 0.16911468 0.21754477 0.14768307 -17.846898 0 644600 -17.846899 -17.846899 -0.03855369 -0.032791491 -0.036150198 -0.046719381 -17.846899 0 644700 -17.846899 -17.846899 -0.010049693 -0.019722538 -0.017386261 0.0069597186 -17.846899 0 644800 -17.846899 -17.846899 0.004571867 -0.00068700555 6.3243224e-05 0.014339363 -17.846899 0 644900 -17.846899 -17.846899 0.0063155178 0.0080756087 0.0077161 0.0031548448 -17.846899 0 645000 -17.846899 -17.846899 0.0016987194 0.0058254045 -0.0036892016 0.0029599554 -17.846899 0 645100 -17.846899 -17.846899 0.00060117154 0.00021051395 -0.00023082849 0.0018238291 -17.846899 0 645200 -17.846899 -17.846899 -5.1906882e-06 -8.2632205e-05 5.5778424e-05 1.1281716e-05 -17.846899 0 645208 -17.846899 -17.846899 -2.1802687e-05 -6.3131992e-05 -3.514189e-06 1.2381208e-06 -17.846899 0 Loop time of 2.59624 on 1 procs for 1004 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 = -17.8463655654 -17.8468986422 -17.8468986422 Force two-norm initial, final = 0.127294 3.08358e-07 Force max component initial, final = 0.118688 2.68212e-07 Final line search alpha, max atom move = 1 2.68212e-07 Iterations, force evaluations = 1004 2007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4629 | 2.4629 | 2.4629 | 0.0 | 94.86 Neigh | 0.014132 | 0.014132 | 0.014132 | 0.0 | 0.54 Comm | 0.025538 | 0.025538 | 0.025538 | 0.0 | 0.98 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.04 Other | | 0.09235 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 645208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645208 -17.839347 -17.839347 8.9562354 -4.9625553 6.1620621 25.6692 -17.839347 0 645300 -17.83978 -17.83978 -0.17936067 -0.51412229 0.0160087 -0.039968415 -17.83978 0 645400 -17.839785 -17.839785 0.069955542 -0.07835244 0.23828715 0.049931918 -17.839785 0 645500 -17.839787 -17.839787 -0.079282969 -0.23251682 0.19152765 -0.19685973 -17.839787 0 645600 -17.839791 -17.839791 -0.22170619 -0.30194522 -0.17846616 -0.18470719 -17.839791 0 645700 -17.839791 -17.839791 -0.07634836 -0.11920422 -0.049945655 -0.0598952 -17.839791 0 645800 -17.839792 -17.839792 -0.13080129 -0.17365106 -0.13413893 -0.084613882 -17.839792 0 645900 -17.839792 -17.839792 -0.036288794 -0.031304362 -0.028838914 -0.048723107 -17.839792 0 646000 -17.839793 -17.839793 -0.0042659192 -0.0019737148 -0.0090668934 -0.0017571493 -17.839793 0 646100 -17.839793 -17.839793 -0.0048154078 -0.0099912731 -0.0020356796 -0.0024192707 -17.839793 0 646200 -17.839793 -17.839793 -4.7798003e-05 2.1058124e-06 -5.2029109e-05 -9.3470712e-05 -17.839793 0 646201 -17.839793 -17.839793 9.3854972e-05 0.00014464021 5.6843124e-06 0.00013124039 -17.839793 0 Loop time of 2.94208 on 1 procs for 993 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 = -17.8393466719 -17.8397925456 -17.8397925456 Force two-norm initial, final = 0.115927 9.53753e-07 Force max component initial, final = 0.10904 6.14645e-07 Final line search alpha, max atom move = 1 6.14645e-07 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.796 | 2.796 | 2.796 | 0.0 | 95.03 Neigh | 0.014722 | 0.014722 | 0.014722 | 0.0 | 0.50 Comm | 0.02689 | 0.02689 | 0.02689 | 0.0 | 0.91 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.0010769 | 0.0010769 | 0.0010769 | 0.0 | 0.04 Other | | 0.1032 | | | 3.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 646201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646201 -17.833504 -17.833504 7.1417428 -4.5694645 4.5488101 21.445883 -17.833504 0 646300 -17.83381 -17.83381 -0.0089521299 0.16168425 -0.16489003 -0.023650606 -17.83381 0 646400 -17.833815 -17.833815 -0.058934918 0.020445819 -0.13818643 -0.05906414 -17.833815 0 646500 -17.833815 -17.833815 -0.023193907 -0.032020509 0.0020006229 -0.039561835 -17.833815 0 646600 -17.833815 -17.833815 -0.0023193251 0.0015730558 -0.0055201325 -0.0030108988 -17.833815 0 646700 -17.833815 -17.833815 -0.0021079609 -0.0028230559 -0.00066299776 -0.0028378291 -17.833815 0 646800 -17.833815 -17.833815 -0.0011455295 -0.00076131473 -0.0018191735 -0.00085610035 -17.833815 0 646828 -17.833815 -17.833815 -2.2736446e-05 -1.370477e-05 -3.4501653e-05 -2.0002916e-05 -17.833815 0 Loop time of 2.06682 on 1 procs for 627 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 = -17.8335039644 -17.8338151724 -17.8338151724 Force two-norm initial, final = 0.0966558 3.91086e-07 Force max component initial, final = 0.0911255 1.4663e-07 Final line search alpha, max atom move = 1 1.4663e-07 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8695 | 1.8695 | 1.8695 | 0.0 | 90.45 Neigh | 0.01832 | 0.01832 | 0.01832 | 0.0 | 0.89 Comm | 0.062971 | 0.062971 | 0.062971 | 0.0 | 3.05 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00067759 | 0.00067759 | 0.00067759 | 0.0 | 0.03 Other | | 0.1152 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 646828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646828 -17.829011 -17.829011 5.7628908 -2.8931702 3.6226627 16.55918 -17.829011 0 646900 -17.829193 -17.829193 -0.23022237 -0.22912188 0.21755628 -0.67910152 -17.829193 0 647000 -17.829199 -17.829199 -0.0067497572 0.082438651 -0.142453 0.039765078 -17.829199 0 647100 -17.829199 -17.829199 -0.0044870707 0.047050939 -0.025593759 -0.034918393 -17.829199 0 647200 -17.829199 -17.829199 0.0078318562 0.0025100549 0.0088405028 0.012145011 -17.829199 0 647300 -17.829199 -17.829199 -0.0043300855 -0.0053210383 -0.0034527259 -0.0042164924 -17.829199 0 647400 -17.829199 -17.829199 0.0012033901 0.0029359587 0.00016894623 0.0005052654 -17.829199 0 647500 -17.829199 -17.829199 -2.5877902e-06 -4.7402736e-06 -1.0000093e-05 6.9769964e-06 -17.829199 0 647544 -17.829199 -17.829199 1.59456e-06 2.3826246e-06 2.5429294e-06 -1.4187402e-07 -17.829199 0 Loop time of 2.08963 on 1 procs for 716 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8290110144 -17.8291990798 -17.8291990798 Force two-norm initial, final = 0.074231 3.41329e-08 Force max component initial, final = 0.0703779 1.08095e-08 Final line search alpha, max atom move = 0.5 5.40477e-09 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.97 | 1.97 | 1.97 | 0.0 | 94.28 Neigh | 0.019842 | 0.019842 | 0.019842 | 0.0 | 0.95 Comm | 0.017241 | 0.017241 | 0.017241 | 0.0 | 0.83 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.03 Other | | 0.08169 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647544 -17.825992 -17.825992 3.8500128 -1.8851035 2.3628477 11.072294 -17.825992 0 647600 -17.826073 -17.826073 0.068633519 0.067161303 -0.65302893 0.79176818 -17.826073 0 647700 -17.826075 -17.826075 0.02526693 0.022272179 0.010706814 0.042821798 -17.826075 0 647800 -17.826075 -17.826075 0.0048343464 0.004326674 0.0031456191 0.0070307462 -17.826075 0 647900 -17.826075 -17.826075 0.0010180813 0.00028105348 -0.014386634 0.017159825 -17.826075 0 648000 -17.826075 -17.826075 -0.0028885809 -0.0021964688 -0.0024241052 -0.0040451688 -17.826075 0 648100 -17.826075 -17.826075 0.00033781773 -0.0019539108 0.00071049464 0.0022568694 -17.826075 0 648200 -17.826075 -17.826075 0.0018694707 0.0039898634 0.00098752111 0.00063102762 -17.826075 0 648300 -17.826075 -17.826075 -0.00022424246 -0.00023614784 -0.00016979083 -0.00026678873 -17.826075 0 648369 -17.826075 -17.826075 -9.457031e-06 -1.6953244e-05 -2.0113865e-05 8.6960159e-06 -17.826075 0 Loop time of 3.18069 on 1 procs for 825 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8259915129 -17.8260754727 -17.8260754727 Force two-norm initial, final = 0.049546 1.8429e-07 Force max component initial, final = 0.0470677 8.5513e-08 Final line search alpha, max atom move = 1 8.5513e-08 Iterations, force evaluations = 825 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0548 | 3.0548 | 3.0548 | 0.0 | 96.04 Neigh | 0.0056052 | 0.0056052 | 0.0056052 | 0.0 | 0.18 Comm | 0.036216 | 0.036216 | 0.036216 | 0.0 | 1.14 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.00 Modify | 0.00087523 | 0.00087523 | 0.00087523 | 0.0 | 0.03 Other | | 0.08306 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 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 : 648369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648369 -17.824492 -17.824492 1.5146965 -0.8321872 0.10305373 5.273223 -17.824492 0 648400 -17.82451 -17.82451 0.079316846 0.056612426 0.057820686 0.12351743 -17.82451 0 648500 -17.824511 -17.824511 -0.084964127 0.0090659133 -0.018696478 -0.24526182 -17.824511 0 648600 -17.824512 -17.824512 0.0200394 -0.035670341 0.00020994608 0.095578596 -17.824512 0 648700 -17.824512 -17.824512 -0.081094243 -0.09726683 -0.093485257 -0.05253064 -17.824512 0 648800 -17.824512 -17.824512 -0.023802544 -0.0019888472 -0.035520859 -0.033897926 -17.824512 0 648875 -17.824512 -17.824512 2.7400921e-06 -1.1277212e-05 -5.9243189e-05 7.8740677e-05 -17.824512 0 Loop time of 1.92713 on 1 procs for 506 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 = -17.8244923238 -17.824512096 -17.824512096 Force two-norm initial, final = 0.0230652 7.30985e-07 Force max component initial, final = 0.0224191 3.34765e-07 Final line search alpha, max atom move = 1 3.34765e-07 Iterations, force evaluations = 506 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.867 | 1.867 | 1.867 | 0.0 | 96.88 Neigh | 0.0056748 | 0.0056748 | 0.0056748 | 0.0 | 0.29 Comm | 0.012717 | 0.012717 | 0.012717 | 0.0 | 0.66 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.03 Other | | 0.04108 | | | 2.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 648875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648875 -17.824544 -17.824544 -0.8133944 -0.43972364 -0.71636268 -1.2840969 -17.824544 0 648900 -17.824545 -17.824545 -0.011662031 -0.012856672 -0.010298176 -0.011831246 -17.824545 0 649000 -17.824545 -17.824545 -0.00053868224 -0.00071398678 0.0046117423 -0.0055138023 -17.824545 0 649100 -17.824545 -17.824545 -0.004649676 0.00239926 -0.0054137847 -0.010934503 -17.824545 0 649200 -17.824545 -17.824545 0.001672459 0.0013637052 0.0020805896 0.0015730821 -17.824545 0 649300 -17.824545 -17.824545 0.00062064792 0.00085008448 0.00043223766 0.00057962163 -17.824545 0 649400 -17.824545 -17.824545 -0.00054712928 -0.00030112519 -0.00057971448 -0.00076054817 -17.824545 0 649500 -17.824545 -17.824545 0.0001256452 4.9046881e-05 0.00019745533 0.00013043339 -17.824545 0 649581 -17.824545 -17.824545 -9.2986752e-09 5.4144761e-06 -6.2272012e-06 7.8482908e-07 -17.824545 0 Loop time of 1.99874 on 1 procs for 706 steps with 116 atoms 67.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8245442899 -17.8245448431 -17.8245448431 Force two-norm initial, final = 0.00654071 7.81512e-08 Force max component initial, final = 0.00545976 2.64765e-08 Final line search alpha, max atom move = 0.5 1.32383e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9032 | 1.9032 | 1.9032 | 0.0 | 95.22 Neigh | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.04 Comm | 0.016021 | 0.016021 | 0.016021 | 0.0 | 0.80 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00067425 | 0.00067425 | 0.00067425 | 0.0 | 0.03 Other | | 0.07783 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 649581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 649581 -17.826073 -17.826073 -1.5566814 1.1438269 -0.31004583 -5.5038252 -17.826073 0 649600 -17.826092 -17.826092 0.20040897 0.24110707 0.037857489 0.32226236 -17.826092 0 649700 -17.826094 -17.826094 -0.067035278 0.080421281 -0.37113159 0.089604476 -17.826094 0 649800 -17.826095 -17.826095 -0.0008286306 0.099960561 -0.050139875 -0.052306578 -17.826095 0 649900 -17.826095 -17.826095 0.0057995746 0.0037028517 0.012978899 0.00071697335 -17.826095 0 650000 -17.826095 -17.826095 0.016471071 0.0084740551 0.0092710824 0.031668075 -17.826095 0 650100 -17.826095 -17.826095 0.00032917375 2.440769e-05 0.00068924298 0.00027387059 -17.826095 0 650200 -17.826095 -17.826095 0.0013239006 0.00083592073 0.0026959589 0.00043982227 -17.826095 0 650300 -17.826095 -17.826095 0.00013714562 0.0001896878 0.00017965076 4.2098292e-05 -17.826095 0 650357 -17.826095 -17.826095 -0.00047997801 -0.0005543652 -0.00064072444 -0.0002448444 -17.826095 0 Loop time of 2.16687 on 1 procs for 776 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 = -17.8260726096 -17.8260946366 -17.8260946366 Force two-norm initial, final = 0.0243213 3.75587e-06 Force max component initial, final = 0.0234007 2.72401e-06 Final line search alpha, max atom move = 1 2.72401e-06 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0559 | 2.0559 | 2.0559 | 0.0 | 94.88 Neigh | 0.0043077 | 0.0043077 | 0.0043077 | 0.0 | 0.20 Comm | 0.019239 | 0.019239 | 0.019239 | 0.0 | 0.89 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00084472 | 0.00084472 | 0.00084472 | 0.0 | 0.04 Other | | 0.08639 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 650357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650357 -17.82905 -17.82905 -3.7133965 1.9020374 -2.2270202 -10.815207 -17.82905 0 650400 -17.82913 -17.82913 0.20730724 -0.032421503 0.79265627 -0.13831305 -17.82913 0 650500 -17.829136 -17.829136 0.23341481 0.027911988 0.36487096 0.30746147 -17.829136 0 650600 -17.829138 -17.829138 -0.063376668 -0.18560948 0.030247652 -0.034768176 -17.829138 0 650700 -17.829138 -17.829138 0.10246707 0.078423063 0.15888046 0.070097696 -17.829138 0 650800 -17.829139 -17.829139 -0.0033080532 0.0023587561 -0.004150771 -0.0081321448 -17.829139 0 650900 -17.829139 -17.829139 0.0305935 0.033632555 0.039328882 0.018819061 -17.829139 0 651000 -17.829139 -17.829139 -0.00018032831 -0.0018520799 0.001434942 -0.00012384704 -17.829139 0 651100 -17.829139 -17.829139 0.00054456205 -0.0017654513 0.001371573 0.0020275644 -17.829139 0 651200 -17.829139 -17.829139 -3.6623842e-05 -6.5736344e-05 0.0001276128 -0.00017174798 -17.829139 0 651242 -17.829139 -17.829139 6.1340178e-05 -4.4901161e-05 0.00011700848 0.00011191321 -17.829139 0 Loop time of 2.54523 on 1 procs for 885 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 = -17.8290499333 -17.82913877 -17.82913877 Force two-norm initial, final = 0.0483846 7.17008e-07 Force max component initial, final = 0.0459806 4.97397e-07 Final line search alpha, max atom move = 1 4.97397e-07 Iterations, force evaluations = 885 1769 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4102 | 2.4102 | 2.4102 | 0.0 | 94.69 Neigh | 0.0059421 | 0.0059421 | 0.0059421 | 0.0 | 0.23 Comm | 0.02391 | 0.02391 | 0.02391 | 0.0 | 0.94 Output | 0.00022221 | 0.00022221 | 0.00022221 | 0.0 | 0.01 Modify | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.04 Other | | 0.104 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 14 Dangerous builds = 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 : 651242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651242 -17.833478 -17.833478 -5.3897831 2.775529 -3.3246285 -15.62025 -17.833478 0 651300 -17.833656 -17.833656 0.50046492 0.77815557 0.65677211 0.066467071 -17.833656 0 651400 -17.833662 -17.833662 -0.0023471654 -0.011563109 0.014675797 -0.010154185 -17.833662 0 651500 -17.833662 -17.833662 0.0052057673 0.003214914 0.0036681051 0.0087342829 -17.833662 0 651600 -17.833662 -17.833662 0.0023085783 -0.0039132136 0.0077763092 0.0030626392 -17.833662 0 651700 -17.833662 -17.833662 -0.0039904527 -0.0069732794 -0.0052405903 0.00024251163 -17.833662 0 651800 -17.833662 -17.833662 0.00039722801 5.4825189e-05 0.0012702513 -0.00013339241 -17.833662 0 651882 -17.833662 -17.833662 -2.956344e-05 -0.00010279115 4.3556543e-06 9.7451772e-06 -17.833662 0 Loop time of 2.58543 on 1 procs for 640 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 = -17.8334779893 -17.8336623742 -17.8336623742 Force two-norm initial, final = 0.0699911 7.12768e-07 Force max component initial, final = 0.0663996 4.36848e-07 Final line search alpha, max atom move = 1 4.36848e-07 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4313 | 2.4313 | 2.4313 | 0.0 | 94.04 Neigh | 0.01233 | 0.01233 | 0.01233 | 0.0 | 0.48 Comm | 0.029038 | 0.029038 | 0.029038 | 0.0 | 1.12 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.00064611 | 0.00064611 | 0.00064611 | 0.0 | 0.02 Other | | 0.112 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 26 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651882 -17.839265 -17.839265 -5.7460052 5.1891852 -3.7779744 -18.649226 -17.839265 0 651900 -17.839502 -17.839502 1.4708003 1.1695142 2.3024347 0.9404519 -17.839502 0 652000 -17.839548 -17.839548 0.15411676 0.15031253 0.55152423 -0.23948648 -17.839548 0 652100 -17.839548 -17.839548 0.12241328 0.085904912 0.20586557 0.075469354 -17.839548 0 652200 -17.839548 -17.839548 0.042691436 -0.0023854543 0.091654899 0.038804863 -17.839548 0 652300 -17.839549 -17.839549 0.019552681 0.029962634 0.00464107 0.024054339 -17.839549 0 652400 -17.839549 -17.839549 0.00019360414 0.0005146753 -0.0010838916 0.0011500287 -17.839549 0 652451 -17.839549 -17.839549 -3.9266113e-05 0.00013326894 -6.2059649e-05 -0.00018900763 -17.839549 0 Loop time of 1.77965 on 1 procs for 569 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8392652316 -17.8395486858 -17.8395486858 Force two-norm initial, final = 0.0852167 1.13252e-06 Force max component initial, final = 0.07926 8.0333e-07 Final line search alpha, max atom move = 1 8.0333e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6498 | 1.6498 | 1.6498 | 0.0 | 92.70 Neigh | 0.038294 | 0.038294 | 0.038294 | 0.0 | 2.15 Comm | 0.039192 | 0.039192 | 0.039192 | 0.0 | 2.20 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.03 Other | | 0.0517 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 652451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652451 -17.846148 -17.846148 -7.9949856 4.4452603 -5.4142273 -23.01599 -17.846148 0 652500 -17.846548 -17.846548 -0.34642875 0.40922546 0.37513195 -1.8236437 -17.846548 0 652600 -17.846565 -17.846565 -0.027918443 -0.037562081 -0.032385217 -0.013808031 -17.846565 0 652700 -17.846566 -17.846566 -0.0047601144 0.019266228 0.019480843 -0.053027415 -17.846566 0 652800 -17.846566 -17.846566 0.0045530479 -0.0035017125 -0.0048012381 0.021962094 -17.846566 0 652900 -17.846566 -17.846566 -0.00034947761 -0.00020491464 -0.00086492247 2.1404294e-05 -17.846566 0 652928 -17.846566 -17.846566 -0.00011748318 -0.00030079219 0.00027193515 -0.00032359249 -17.846566 0 Loop time of 1.2175 on 1 procs for 477 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 = -17.846148145 -17.8465658411 -17.8465658411 Force two-norm initial, final = 0.10385 2.39021e-06 Force max component initial, final = 0.0977981 1.37504e-06 Final line search alpha, max atom move = 1 1.37504e-06 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1355 | 1.1355 | 1.1355 | 0.0 | 93.27 Neigh | 0.01396 | 0.01396 | 0.01396 | 0.0 | 1.15 Comm | 0.013117 | 0.013117 | 0.013117 | 0.0 | 1.08 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.04 Other | | 0.05431 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652928 -17.853761 -17.853761 -8.5931723 4.2874903 -5.3680491 -24.698958 -17.853761 0 653000 -17.854259 -17.854259 0.18371733 0.11437959 0.20774141 0.22903097 -17.854259 0 653100 -17.85427 -17.85427 0.045296336 0.02206022 0.088956903 0.024871887 -17.85427 0 653200 -17.85427 -17.85427 0.0098635563 0.013812043 -0.023952068 0.039730694 -17.85427 0 653300 -17.85427 -17.85427 0.014564276 0.036602366 0.036416918 -0.029326457 -17.85427 0 653400 -17.85427 -17.85427 0.0005629664 -0.00010081131 0.0011581655 0.00063154502 -17.85427 0 653500 -17.85427 -17.85427 0.0039842352 -0.0013649621 0.0053333205 0.0079843472 -17.85427 0 653600 -17.85427 -17.85427 9.4272057e-05 3.0145884e-05 -2.1236292e-05 0.00027390658 -17.85427 0 653629 -17.85427 -17.85427 -0.00020342822 -0.00040283467 -8.3838964e-05 -0.00012361104 -17.85427 0 Loop time of 1.98847 on 1 procs for 701 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8537605402 -17.8542702394 -17.8542702394 Force two-norm initial, final = 0.11068 2.07609e-06 Force max component initial, final = 0.10492 1.71048e-06 Final line search alpha, max atom move = 1 1.71048e-06 Iterations, force evaluations = 701 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.852 | 1.852 | 1.852 | 0.0 | 93.14 Neigh | 0.014677 | 0.014677 | 0.014677 | 0.0 | 0.74 Comm | 0.051493 | 0.051493 | 0.051493 | 0.0 | 2.59 Output | 0.00013566 | 0.00013566 | 0.00013566 | 0.0 | 0.01 Modify | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.04 Other | | 0.06943 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 653629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653629 -17.86132 -17.86132 -7.5607493 6.3539257 -6.1407706 -22.895403 -17.86132 0 653700 -17.86175 -17.86175 0.75729533 1.8327803 0.30174837 0.13735735 -17.86175 0 653800 -17.861761 -17.861761 0.041810839 0.23208209 0.093063174 -0.19971274 -17.861761 0 653900 -17.861763 -17.861763 0.051692165 0.068786981 0.20609616 -0.11980665 -17.861763 0 654000 -17.861764 -17.861764 0.076143355 0.30839252 0.24854168 -0.32850413 -17.861764 0 654100 -17.861765 -17.861765 -0.0011076984 -0.017625031 0.0014814936 0.012820442 -17.861765 0 654200 -17.861765 -17.861765 0.0017188947 -0.0050350814 0.00514762 0.0050441455 -17.861765 0 654300 -17.861765 -17.861765 0.00015612114 0.00054773648 -0.0013626784 0.0012833053 -17.861765 0 654369 -17.861765 -17.861765 -0.00024248696 -0.0003829217 -0.00017864543 -0.00016589375 -17.861765 0 Loop time of 2.14717 on 1 procs for 740 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 = -17.8613199172 -17.8617650909 -17.8617650909 Force two-norm initial, final = 0.10595 2.56704e-06 Force max component initial, final = 0.0972268 1.62541e-06 Final line search alpha, max atom move = 1 1.62541e-06 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0351 | 2.0351 | 2.0351 | 0.0 | 94.78 Neigh | 0.014822 | 0.014822 | 0.014822 | 0.0 | 0.69 Comm | 0.018641 | 0.018641 | 0.018641 | 0.0 | 0.87 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00069904 | 0.00069904 | 0.00069904 | 0.0 | 0.03 Other | | 0.07776 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 654369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654369 -17.867534 -17.867534 -7.0565265 5.7878355 -7.5038246 -19.45359 -17.867534 0 654400 -17.867822 -17.867822 -0.45531972 -0.65454288 0.44281198 -1.1542283 -17.867822 0 654500 -17.867844 -17.867844 0.50172577 0.57934122 0.24273293 0.68310317 -17.867844 0 654600 -17.867846 -17.867846 0.043241303 0.25881609 -0.017119021 -0.11197316 -17.867846 0 654700 -17.867846 -17.867846 0.01015836 -0.088629751 0.01407454 0.10503029 -17.867846 0 654800 -17.867846 -17.867846 0.010015472 0.0096759044 0.0094613016 0.010909211 -17.867846 0 654900 -17.867846 -17.867846 0.0057766846 0.0046418582 0.020789342 -0.0081011465 -17.867846 0 655000 -17.867846 -17.867846 -0.0011070859 -0.017350312 0.0044023015 0.0096267524 -17.867846 0 655100 -17.867846 -17.867846 0.0027291389 -7.0804642e-05 0.0014977627 0.0067604587 -17.867846 0 655200 -17.867846 -17.867846 0.0022233697 0.0043681813 0.003345134 -0.0010432062 -17.867846 0 655300 -17.867846 -17.867846 -0.00066624923 -0.00014356887 -0.00042818554 -0.0014269933 -17.867846 0 655367 -17.867846 -17.867846 7.458885e-05 0.00021033208 0.00013756861 -0.00012413414 -17.867846 0 Loop time of 2.60434 on 1 procs for 998 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8675342627 -17.8678461798 -17.8678461798 Force two-norm initial, final = 0.0932221 1.26709e-06 Force max component initial, final = 0.0825895 8.92567e-07 Final line search alpha, max atom move = 1 8.92567e-07 Iterations, force evaluations = 998 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.437 | 2.437 | 2.437 | 0.0 | 93.57 Neigh | 0.011924 | 0.011924 | 0.011924 | 0.0 | 0.46 Comm | 0.038894 | 0.038894 | 0.038894 | 0.0 | 1.49 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00095797 | 0.00095797 | 0.00095797 | 0.0 | 0.04 Other | | 0.1154 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 655367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655367 -17.870838 -17.870838 -3.3521311 7.3326787 -7.3716522 -10.01742 -17.870838 0 655400 -17.870916 -17.870916 -0.55005698 -0.059261467 -1.3325347 -0.25837478 -17.870916 0 655500 -17.870924 -17.870924 -0.036736506 -0.11668211 0.093184769 -0.086712175 -17.870924 0 655600 -17.870924 -17.870924 -0.0015401743 0.012898972 0.0066531797 -0.024172675 -17.870924 0 655700 -17.870924 -17.870924 0.016149694 0.024355588 0.021468281 0.0026252118 -17.870924 0 655800 -17.870924 -17.870924 -0.00055430109 0.0017417925 -5.2062089e-06 -0.0033994896 -17.870924 0 655900 -17.870924 -17.870924 -3.0548829e-05 8.9154795e-06 -0.00017567989 7.5117922e-05 -17.870924 0 656000 -17.870924 -17.870924 -6.9140643e-05 -0.00018592133 0.00010618772 -0.00012768832 -17.870924 0 656100 -17.870924 -17.870924 4.3623717e-08 9.688449e-08 -3.3533747e-07 3.6932413e-07 -17.870924 0 656147 -17.870924 -17.870924 -1.29465e-06 -3.054535e-06 -3.1142121e-06 2.2847971e-06 -17.870924 0 Loop time of 1.63997 on 1 procs for 780 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 = -17.8708381014 -17.8709237608 -17.8709237608 Force two-norm initial, final = 0.0618275 2.17626e-08 Force max component initial, final = 0.0425179 1.32186e-08 Final line search alpha, max atom move = 1 1.32186e-08 Iterations, force evaluations = 780 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5411 | 1.5411 | 1.5411 | 0.0 | 93.97 Neigh | 0.0079477 | 0.0079477 | 0.0079477 | 0.0 | 0.48 Comm | 0.017609 | 0.017609 | 0.017609 | 0.0 | 1.07 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.0007422 | 0.0007422 | 0.0007422 | 0.0 | 0.05 Other | | 0.07247 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 656147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656147 -17.869528 -17.869528 1.7376864 7.3989775 -6.4435262 4.2576079 -17.869528 0 656200 -17.869545 -17.869545 -0.066862872 -0.0038579714 -0.20996004 0.013229401 -17.869545 0 656300 -17.869546 -17.869546 -0.01847043 -0.018519007 -0.010739766 -0.026152516 -17.869546 0 656400 -17.869546 -17.869546 -0.0083881664 -0.010910643 -0.0058638007 -0.0083900551 -17.869546 0 656500 -17.869546 -17.869546 -0.00040325636 0.01998993 -0.022202947 0.0010032484 -17.869546 0 656600 -17.869546 -17.869546 2.6284434e-05 -8.6415838e-05 0.00022187629 -5.6607147e-05 -17.869546 0 656700 -17.869546 -17.869546 0.00061718098 0.00059058171 0.00082492719 0.00043603403 -17.869546 0 656720 -17.869546 -17.869546 5.2753396e-05 -6.8535889e-05 0.00041175699 -0.00018496092 -17.869546 0 Loop time of 2.18786 on 1 procs for 573 steps with 116 atoms 49.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8695278428 -17.8695456491 -17.8695456491 Force two-norm initial, final = 0.045525 1.97711e-06 Force max component initial, final = 0.0314008 1.74782e-06 Final line search alpha, max atom move = 1 1.74782e-06 Iterations, force evaluations = 573 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0849 | 2.0849 | 2.0849 | 0.0 | 95.29 Neigh | 0.0029941 | 0.0029941 | 0.0029941 | 0.0 | 0.14 Comm | 0.013073 | 0.013073 | 0.013073 | 0.0 | 0.60 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00062561 | 0.00062561 | 0.00062561 | 0.0 | 0.03 Other | | 0.08619 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 656720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656720 -17.863055 -17.863055 7.6550233 6.9606576 -5.147257 21.151669 -17.863055 0 656800 -17.863374 -17.863374 -0.087250752 -0.1693328 -0.048440847 -0.043978611 -17.863374 0 656900 -17.86338 -17.86338 0.020218843 -0.011484336 0.031780169 0.040360696 -17.86338 0 657000 -17.86338 -17.86338 -0.029847537 -0.047613908 -0.038107673 -0.003821029 -17.86338 0 657100 -17.86338 -17.86338 -0.015724218 -0.014811557 -0.019765607 -0.012595489 -17.86338 0 657200 -17.86338 -17.86338 4.9223576e-05 0.00013822459 6.9745647e-05 -6.0299513e-05 -17.86338 0 657271 -17.86338 -17.86338 7.9981185e-06 3.1476387e-05 4.0029906e-05 -4.7511938e-05 -17.86338 0 Loop time of 1.67155 on 1 procs for 551 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 = -17.8630548479 -17.8633802056 -17.8633802056 Force two-norm initial, final = 0.0985463 2.96008e-07 Force max component initial, final = 0.0897711 2.01637e-07 Final line search alpha, max atom move = 1 2.01637e-07 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5291 | 1.5291 | 1.5291 | 0.0 | 91.48 Neigh | 0.064756 | 0.064756 | 0.064756 | 0.0 | 3.87 Comm | 0.030833 | 0.030833 | 0.030833 | 0.0 | 1.84 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.04 Other | | 0.04619 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 657271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657271 -17.852437 -17.852437 12.520424 4.3004927 -3.2167982 36.477578 -17.852437 0 657300 -17.853243 -17.853243 0.75674188 0.23536511 1.1630944 0.87176618 -17.853243 0 657400 -17.853345 -17.853345 -0.028966847 -0.040151275 -0.015969762 -0.030779504 -17.853345 0 657500 -17.853346 -17.853346 0.081446486 0.05889183 -0.018514022 0.20396165 -17.853346 0 657600 -17.853346 -17.853346 0.0094220111 0.0054095303 0.014434778 0.0084217245 -17.853346 0 657700 -17.853346 -17.853346 0.0017860314 0.0025204342 0.002802685 3.4975058e-05 -17.853346 0 657790 -17.853346 -17.853346 0.00043542651 0.00067197845 0.0012213108 -0.00058700976 -17.853346 0 Loop time of 1.24959 on 1 procs for 519 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 = -17.8524369543 -17.8533461938 -17.8533461938 Force two-norm initial, final = 0.159336 6.47478e-06 Force max component initial, final = 0.154852 5.18672e-06 Final line search alpha, max atom move = 1 5.18672e-06 Iterations, force evaluations = 519 1037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1606 | 1.1606 | 1.1606 | 0.0 | 92.88 Neigh | 0.02059 | 0.02059 | 0.02059 | 0.0 | 1.65 Comm | 0.014121 | 0.014121 | 0.014121 | 0.0 | 1.13 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00054693 | 0.00054693 | 0.00054693 | 0.0 | 0.04 Other | | 0.0536 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 657790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657790 -17.839542 -17.839542 16.325115 3.1724825 -1.4993873 47.30225 -17.839542 0 657800 -17.840582 -17.840582 11.843183 6.2265246 6.3338514 22.969174 -17.840582 0 657900 -17.840984 -17.840984 0.26990658 0.41107573 0.011832963 0.38681106 -17.840984 0 658000 -17.840992 -17.840992 0.19106335 0.032753889 0.22446518 0.31597097 -17.840992 0 658100 -17.840992 -17.840992 0.0070477043 0.084163074 0.06658859 -0.12960855 -17.840992 0 658200 -17.840992 -17.840992 -0.010282856 -0.006974543 -0.007129459 -0.016744565 -17.840992 0 658300 -17.840992 -17.840992 -0.00068862121 0.00058655465 -0.0015706504 -0.0010817679 -17.840992 0 658400 -17.840992 -17.840992 -0.0010380741 -0.0026498547 -0.0027871415 0.0023227739 -17.840992 0 658496 -17.840992 -17.840992 -5.8872103e-07 -1.051076e-06 1.0168375e-07 -8.1677085e-07 -17.840992 0 Loop time of 2.6442 on 1 procs for 706 steps with 116 atoms 61.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8395417777 -17.840992189 -17.840992189 Force two-norm initial, final = 0.205018 1.85827e-07 Force max component initial, final = 0.200877 4.66069e-08 Final line search alpha, max atom move = 0.5 2.33035e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4598 | 2.4598 | 2.4598 | 0.0 | 93.03 Neigh | 0.033967 | 0.033967 | 0.033967 | 0.0 | 1.28 Comm | 0.051659 | 0.051659 | 0.051659 | 0.0 | 1.95 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00079775 | 0.00079775 | 0.00079775 | 0.0 | 0.03 Other | | 0.09779 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 658496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658496 -17.826187 -17.826187 18.403102 2.4810228 0.33831768 52.389964 -17.826187 0 658500 -17.826382 -17.826382 -20.20328 -35.574848 -37.756366 12.721372 -17.826382 0 658600 -17.827888 -17.827888 -0.11178544 0.042847769 -0.23968029 -0.13852379 -17.827888 0 658700 -17.827902 -17.827902 -0.037174229 0.038984609 -0.019976262 -0.13053104 -17.827902 0 658800 -17.827903 -17.827903 -0.0049715517 -0.019081338 -0.0094828654 0.013649548 -17.827903 0 658900 -17.827903 -17.827903 -0.0011580333 -0.0069011625 0.00055285023 0.0028742124 -17.827903 0 659000 -17.827903 -17.827903 -0.00053170073 -0.0018309885 -0.0021325021 0.0023683884 -17.827903 0 659100 -17.827903 -17.827903 -0.00017321913 -0.00012366136 -0.00068952863 0.00029353261 -17.827903 0 659200 -17.827903 -17.827903 -0.00010154273 0.0011361104 -0.0010345572 -0.00040618144 -17.827903 0 659279 -17.827903 -17.827903 0.00020185607 0.00012494932 0.00018301626 0.00029760263 -17.827903 0 Loop time of 2.28114 on 1 procs for 783 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 = -17.8261872774 -17.8279026079 -17.8279026079 Force two-norm initial, final = 0.226709 1.58362e-06 Force max component initial, final = 0.222592 1.26437e-06 Final line search alpha, max atom move = 1 1.26437e-06 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1559 | 2.1559 | 2.1559 | 0.0 | 94.51 Neigh | 0.031436 | 0.031436 | 0.031436 | 0.0 | 1.38 Comm | 0.022925 | 0.022925 | 0.022925 | 0.0 | 1.00 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00083447 | 0.00083447 | 0.00083447 | 0.0 | 0.04 Other | | 0.06984 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 659279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659279 -17.813588 -17.813588 17.299948 -0.38479794 0.26195093 52.022692 -17.813588 0 659300 -17.815018 -17.815018 -7.9297245 -4.2870993 -0.45115701 -19.050917 -17.815018 0 659400 -17.815243 -17.815243 -0.06521445 -0.14615422 -0.050021774 0.00053264222 -17.815243 0 659500 -17.815245 -17.815245 -0.075539108 -0.080260836 -0.1440071 -0.0023493874 -17.815245 0 659600 -17.815246 -17.815246 0.0015620664 0.0024361652 0.0041268933 -0.0018768591 -17.815246 0 659700 -17.815246 -17.815246 -0.001387709 -0.00014423192 0.0013302817 -0.0053491769 -17.815246 0 659800 -17.815246 -17.815246 0.00069539743 -0.00050514474 -0.00075578758 0.0033471246 -17.815246 0 659900 -17.815246 -17.815246 0.0003994077 0.00083045964 0.00033164783 3.611563e-05 -17.815246 0 659905 -17.815246 -17.815246 -0.00013329206 0.00013320803 -0.00045527267 -7.7811547e-05 -17.815246 0 Loop time of 1.97284 on 1 procs for 626 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 = -17.8135879026 -17.815245598 -17.815245598 Force two-norm initial, final = 0.224886 2.86393e-06 Force max component initial, final = 0.221156 1.93643e-06 Final line search alpha, max atom move = 1 1.93643e-06 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8601 | 1.8601 | 1.8601 | 0.0 | 94.29 Neigh | 0.025101 | 0.025101 | 0.025101 | 0.0 | 1.27 Comm | 0.033859 | 0.033859 | 0.033859 | 0.0 | 1.72 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.03 Other | | 0.05294 | | | 2.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 58 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659905 -17.802246 -17.802246 16.327917 -1.7684887 1.0465849 49.705654 -17.802246 0 660000 -17.803709 -17.803709 -0.039124598 0.039851363 -0.19963105 0.042405895 -17.803709 0 660100 -17.803721 -17.803721 0.028197009 0.069920568 0.10590838 -0.091237925 -17.803721 0 660200 -17.803722 -17.803722 0.065364124 -0.023893672 0.18407433 0.035911713 -17.803722 0 660300 -17.803723 -17.803723 -0.050276336 -0.028769746 -0.07675945 -0.045299812 -17.803723 0 660400 -17.803723 -17.803723 -0.00032758615 -3.6701173e-05 -0.00034528706 -0.0006007702 -17.803723 0 660500 -17.803723 -17.803723 -1.7098106e-05 -6.2936829e-05 3.8924528e-05 -2.7282016e-05 -17.803723 0 660542 -17.803723 -17.803723 -1.7427907e-05 -8.718345e-06 -3.1148821e-05 -1.2416554e-05 -17.803723 0 Loop time of 1.70711 on 1 procs for 637 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 = -17.8022458171 -17.8037231343 -17.8037231343 Force two-norm initial, final = 0.214944 1.48169e-07 Force max component initial, final = 0.211426 1.32558e-07 Final line search alpha, max atom move = 1 1.32558e-07 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5939 | 1.5939 | 1.5939 | 0.0 | 93.37 Neigh | 0.034509 | 0.034509 | 0.034509 | 0.0 | 2.02 Comm | 0.016613 | 0.016613 | 0.016613 | 0.0 | 0.97 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.04 Other | | 0.06127 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 660542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660542 -17.800962 -17.800962 3.0698073 0.087236315 -1.3874515 10.509637 -17.800962 0 660600 -17.801035 -17.801035 0.038552721 0.48001791 -0.2462732 -0.11808655 -17.801035 0 660700 -17.801037 -17.801037 -0.0033623021 0.0039085028 0.0083725536 -0.022367963 -17.801037 0 660800 -17.801037 -17.801037 -0.0014681755 0.001608813 -0.0027585462 -0.0032547933 -17.801037 0 660900 -17.801037 -17.801037 -0.00092510956 -0.0061937545 -0.0024958167 0.0059142425 -17.801037 0 660937 -17.801037 -17.801037 0.00089880489 0.0011188768 0.00072540903 0.00085212881 -17.801037 0 Loop time of 1.4369 on 1 procs for 395 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 = -17.8009624237 -17.8010365728 -17.8010365728 Force two-norm initial, final = 0.0458219 6.8977e-06 Force max component initial, final = 0.0447282 4.76243e-06 Final line search alpha, max atom move = 1 4.76243e-06 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3534 | 1.3534 | 1.3534 | 0.0 | 94.19 Neigh | 0.0027473 | 0.0027473 | 0.0027473 | 0.0 | 0.19 Comm | 0.025243 | 0.025243 | 0.025243 | 0.0 | 1.76 Output | 6.7472e-05 | 6.7472e-05 | 6.7472e-05 | 0.0 | 0.00 Modify | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.03 Other | | 0.05506 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 660937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660937 -17.789767 -17.789767 14.136828 -2.0178167 0.4275815 44.00072 -17.789767 0 661000 -17.790905 -17.790905 0.77676108 -0.11884404 1.4223992 1.0267281 -17.790905 0 661100 -17.790938 -17.790938 0.092042061 0.27118073 0.13173268 -0.12678723 -17.790938 0 661200 -17.790938 -17.790938 0.039328068 0.041714383 0.024734926 0.051534894 -17.790938 0 661300 -17.790938 -17.790938 -0.014322034 0.0042501146 0.0021305166 -0.049346733 -17.790938 0 661400 -17.790938 -17.790938 -0.0011327437 0.0088797467 -0.019722823 0.0074448455 -17.790938 0 661500 -17.790938 -17.790938 -0.0031181584 -0.010736804 0.025141418 -0.023759089 -17.790938 0 661600 -17.790938 -17.790938 -0.0010646497 -0.0055643775 -0.00036194624 0.0027323745 -17.790938 0 661656 -17.790938 -17.790938 -4.2659467e-05 -0.00025064982 -0.00034487922 0.00046755064 -17.790938 0 Loop time of 2.63911 on 1 procs for 719 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 = -17.7897671131 -17.7909384201 -17.7909384201 Force two-norm initial, final = 0.190439 3.91977e-06 Force max component initial, final = 0.187285 1.99006e-06 Final line search alpha, max atom move = 1 1.99006e-06 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4671 | 2.4671 | 2.4671 | 0.0 | 93.48 Neigh | 0.05713 | 0.05713 | 0.05713 | 0.0 | 2.16 Comm | 0.020063 | 0.020063 | 0.020063 | 0.0 | 0.76 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.03 Other | | 0.09381 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 50 Dangerous builds = 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 : 661656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661656 -17.78146 -17.78146 11.299662 -2.9513431 0.016186528 36.834142 -17.78146 0 661700 -17.782254 -17.782254 1.6407364 2.8409009 0.98264861 1.0986597 -17.782254 0 661800 -17.782318 -17.782318 -0.64193031 0.58349289 -1.1073298 -1.401954 -17.782318 0 661900 -17.782327 -17.782327 0.45751418 0.92164596 0.25875238 0.19214419 -17.782327 0 662000 -17.78233 -17.78233 -0.018506295 0.20279647 0.0025059814 -0.26082134 -17.78233 0 662100 -17.782331 -17.782331 0.053551598 -0.048696209 0.13246235 0.076888652 -17.782331 0 662200 -17.782331 -17.782331 0.011727555 0.028087616 0.0090052129 -0.0019101657 -17.782331 0 662300 -17.782331 -17.782331 0.021658291 0.043977105 -0.015365413 0.03636318 -17.782331 0 662400 -17.782331 -17.782331 -0.00015410756 -0.0011441178 0.00052141391 0.00016038123 -17.782331 0 662500 -17.782331 -17.782331 0.0018270831 0.0019096967 0.0022810095 0.001290543 -17.782331 0 662600 -17.782331 -17.782331 -0.0030709599 -0.0026313395 -0.0031858477 -0.0033956926 -17.782331 0 662700 -17.782331 -17.782331 0.001638774 0.0010388365 0.0013814818 0.0024960037 -17.782331 0 662800 -17.782331 -17.782331 0.00036167436 -0.00010184913 -0.00015778468 0.0013446569 -17.782331 0 662900 -17.782331 -17.782331 0.0001862811 0.00012851118 9.7987859e-05 0.00033234425 -17.782331 0 662938 -17.782331 -17.782331 1.0964645e-05 -1.9667377e-05 -7.2133613e-06 5.9774674e-05 -17.782331 0 Loop time of 4.05679 on 1 procs for 1282 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 = -17.7814604215 -17.7823312361 -17.7823312361 Force two-norm initial, final = 0.15987 2.92279e-07 Force max component initial, final = 0.156859 2.54551e-07 Final line search alpha, max atom move = 1 2.54551e-07 Iterations, force evaluations = 1282 2560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8166 | 3.8166 | 3.8166 | 0.0 | 94.08 Neigh | 0.04887 | 0.04887 | 0.04887 | 0.0 | 1.20 Comm | 0.033938 | 0.033938 | 0.033938 | 0.0 | 0.84 Output | 0.00026608 | 0.00026608 | 0.00026608 | 0.0 | 0.01 Modify | 0.0013716 | 0.0013716 | 0.0013716 | 0.0 | 0.03 Other | | 0.1558 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 662938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662938 -17.774633 -17.774633 9.1939788 -2.9066491 -0.025930306 30.514516 -17.774633 0 663000 -17.775208 -17.775208 -0.63585665 -2.3667867 0.33381082 0.1254059 -17.775208 0 663100 -17.775219 -17.775219 -0.052040203 -0.18924583 0.160757 -0.12763178 -17.775219 0 663200 -17.775221 -17.775221 -0.02851779 -0.10730592 0.19078368 -0.16903114 -17.775221 0 663300 -17.775224 -17.775224 0.067399663 0.85554453 -0.11081288 -0.54253267 -17.775224 0 663400 -17.775225 -17.775225 0.01017762 0.0072717513 0.024045895 -0.00078478706 -17.775225 0 663500 -17.775225 -17.775225 0.015014576 0.043789657 0.022933229 -0.021679159 -17.775225 0 663600 -17.775225 -17.775225 0.00045116309 0.00050541022 0.00032354235 0.00052453669 -17.775225 0 663659 -17.775225 -17.775225 -0.00039977015 -0.00041015019 -0.0003598493 -0.00042931097 -17.775225 0 Loop time of 1.99252 on 1 procs for 721 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 = -17.7746331864 -17.7752252556 -17.7752252556 Force two-norm initial, final = 0.132646 3.04002e-06 Force max component initial, final = 0.130004 1.82902e-06 Final line search alpha, max atom move = 1 1.82902e-06 Iterations, force evaluations = 721 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8758 | 1.8758 | 1.8758 | 0.0 | 94.14 Neigh | 0.015265 | 0.015265 | 0.015265 | 0.0 | 0.77 Comm | 0.017695 | 0.017695 | 0.017695 | 0.0 | 0.89 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.04 Other | | 0.08292 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663659 -17.769159 -17.769159 7.940124 -2.0131048 0.35647411 25.477003 -17.769159 0 663700 -17.76953 -17.76953 1.5005013 3.6131337 -1.4117926 2.3001627 -17.76953 0 663800 -17.769562 -17.769562 -0.066060394 -0.028930495 -0.07197822 -0.097272467 -17.769562 0 663900 -17.769562 -17.769562 -0.080211982 -0.030006657 -0.09822834 -0.11240095 -17.769562 0 664000 -17.769563 -17.769563 -0.039427973 -0.029747321 -0.093919503 0.0053829038 -17.769563 0 664100 -17.769563 -17.769563 0.0013696494 0.011348373 -0.00046230678 -0.0067771182 -17.769563 0 664161 -17.769563 -17.769563 -8.5472197e-05 -2.1227642e-06 -1.3684361e-05 -0.00024060947 -17.769563 0 Loop time of 1.61427 on 1 procs for 502 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 = -17.7691594779 -17.7695628447 -17.7695628447 Force two-norm initial, final = 0.11053 2.9163e-06 Force max component initial, final = 0.108581 1.02546e-06 Final line search alpha, max atom move = 1 1.02546e-06 Iterations, force evaluations = 502 1004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5151 | 1.5151 | 1.5151 | 0.0 | 93.86 Neigh | 0.0261 | 0.0261 | 0.0261 | 0.0 | 1.62 Comm | 0.01289 | 0.01289 | 0.01289 | 0.0 | 0.80 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.03 Other | | 0.05958 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 26 Dangerous builds = 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 : 664161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664161 -17.765018 -17.765018 6.0120675 -1.6469737 0.2766111 19.406565 -17.765018 0 664200 -17.765238 -17.765238 0.19376598 2.5549103 -1.7460536 -0.22755867 -17.765238 0 664300 -17.765254 -17.765254 -0.37351763 -0.46908352 -0.71492556 0.063456206 -17.765254 0 664400 -17.765255 -17.765255 0.031445385 0.036402804 0.0045223415 0.053411009 -17.765255 0 664500 -17.765255 -17.765255 0.020329523 0.051783225 0.045045188 -0.035839844 -17.765255 0 664600 -17.765255 -17.765255 -0.0009487461 -0.0014251431 -0.00080507116 -0.00061602405 -17.765255 0 664681 -17.765255 -17.765255 -0.00016378786 -0.0001346932 -4.9975855e-05 -0.00030669452 -17.765255 0 Loop time of 2.06558 on 1 procs for 520 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 = -17.7650180297 -17.7652554549 -17.7652554549 Force two-norm initial, final = 0.0842413 1.80147e-06 Force max component initial, final = 0.0827346 1.30751e-06 Final line search alpha, max atom move = 1 1.30751e-06 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9471 | 1.9471 | 1.9471 | 0.0 | 94.26 Neigh | 0.0086586 | 0.0086586 | 0.0086586 | 0.0 | 0.42 Comm | 0.013062 | 0.013062 | 0.013062 | 0.0 | 0.63 Output | 9.3222e-05 | 9.3222e-05 | 9.3222e-05 | 0.0 | 0.00 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.03 Other | | 0.0961 | | | 4.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 664681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664681 -17.762125 -17.762125 4.1772286 -1.1988932 0.18870025 13.541879 -17.762125 0 664700 -17.762224 -17.762224 0.41521456 -1.4828337 1.6384135 1.0900639 -17.762224 0 664800 -17.762242 -17.762242 -0.082669816 0.010707954 -0.17427618 -0.084441217 -17.762242 0 664900 -17.762242 -17.762242 -0.01967577 -0.012356047 0.071054119 -0.11772538 -17.762242 0 665000 -17.762242 -17.762242 0.04249066 -0.042263541 0.10036324 0.069372282 -17.762242 0 665100 -17.762243 -17.762243 0.0022247254 0.0085028965 -0.0012390856 -0.00058963484 -17.762243 0 665200 -17.762243 -17.762243 0.0022989268 0.0023660127 0.0023865318 0.0021442358 -17.762243 0 665300 -17.762243 -17.762243 0.00061501813 0.00022316423 0.0011422414 0.00047964879 -17.762243 0 665400 -17.762243 -17.762243 -0.00092922283 -0.0015108251 -0.00034838555 -0.00092845787 -17.762243 0 665500 -17.762243 -17.762243 3.5302319e-05 0.00018666069 -0.000106455 2.5701274e-05 -17.762243 0 665587 -17.762243 -17.762243 -9.4049992e-06 -1.9371536e-05 5.0165419e-06 -1.3860003e-05 -17.762243 0 Loop time of 2.82677 on 1 procs for 906 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7621251187 -17.7622425303 -17.7622425303 Force two-norm initial, final = 0.058806 1.06463e-07 Force max component initial, final = 0.057746 8.26203e-08 Final line search alpha, max atom move = 1 8.26203e-08 Iterations, force evaluations = 906 1809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7122 | 2.7122 | 2.7122 | 0.0 | 95.95 Neigh | 0.0067883 | 0.0067883 | 0.0067883 | 0.0 | 0.24 Comm | 0.021509 | 0.021509 | 0.021509 | 0.0 | 0.76 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.04 Other | | 0.08509 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 665587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665587 -17.760437 -17.760437 2.4263197 -0.70575577 0.098681133 7.8860337 -17.760437 0 665600 -17.760469 -17.760469 0.39515512 0.64181355 0.28293454 0.26071727 -17.760469 0 665700 -17.760477 -17.760477 0.040157273 0.061489726 0.032463706 0.026518386 -17.760477 0 665800 -17.760477 -17.760477 0.071058949 0.038171076 0.11972438 0.055281388 -17.760477 0 665900 -17.760477 -17.760477 0.013556631 0.014537312 0.0079753206 0.01815726 -17.760477 0 666000 -17.760477 -17.760477 -0.026828234 -0.033019456 -0.010196347 -0.037268899 -17.760477 0 666100 -17.760477 -17.760477 0.0025892206 0.0035946626 0.0040787397 9.4259562e-05 -17.760477 0 666200 -17.760477 -17.760477 -6.6888221e-05 0.00043298945 -0.00077610889 0.00014245478 -17.760477 0 666300 -17.760477 -17.760477 0.00036001836 0.00088337196 -0.0002715868 0.00046826992 -17.760477 0 666310 -17.760477 -17.760477 -5.8691956e-05 -7.0134507e-05 -0.00011366226 7.7209031e-06 -17.760477 0 Loop time of 2.44682 on 1 procs for 723 steps with 116 atoms 59.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7604368683 -17.7604773557 -17.7604773557 Force two-norm initial, final = 0.0342496 6.98358e-07 Force max component initial, final = 0.0336338 4.84812e-07 Final line search alpha, max atom move = 1 4.84812e-07 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2699 | 2.2699 | 2.2699 | 0.0 | 92.77 Neigh | 0.0027943 | 0.0027943 | 0.0027943 | 0.0 | 0.11 Comm | 0.03246 | 0.03246 | 0.03246 | 0.0 | 1.33 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.03 Other | | 0.1408 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 666310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666310 -17.759927 -17.759927 0.74361298 -0.19715827 0.0089972439 2.419 -17.759927 0 666400 -17.759931 -17.759931 -0.039135135 -0.074635686 -0.085640519 0.042870801 -17.759931 0 666500 -17.759931 -17.759931 -0.044700352 -0.048135678 -0.072788451 -0.013176926 -17.759931 0 666600 -17.759931 -17.759931 -0.0035250378 -0.0021723017 -0.0021966724 -0.0062061394 -17.759931 0 666700 -17.759931 -17.759931 -0.00063513683 -0.002031051 0.0021055153 -0.0019798748 -17.759931 0 666800 -17.759931 -17.759931 -5.3631031e-05 -0.00013241085 -7.2092087e-05 4.3609844e-05 -17.759931 0 666900 -17.759931 -17.759931 -1.6409204e-05 -1.9317154e-05 -3.7236247e-05 7.3257875e-06 -17.759931 0 666944 -17.759931 -17.759931 -4.1596165e-05 -9.9572003e-05 -4.6245422e-05 2.1028931e-05 -17.759931 0 Loop time of 1.71951 on 1 procs for 634 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7599271472 -17.7599310261 -17.7599310261 Force two-norm initial, final = 0.0104988 4.77489e-07 Force max component initial, final = 0.010318 4.2473e-07 Final line search alpha, max atom move = 1 4.2473e-07 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6086 | 1.6086 | 1.6086 | 0.0 | 93.55 Neigh | 0.001399 | 0.001399 | 0.001399 | 0.0 | 0.08 Comm | 0.039463 | 0.039463 | 0.039463 | 0.0 | 2.29 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.04 Other | | 0.06934 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666944 -17.760589 -17.760589 -0.8876568 0.30325127 -0.078664047 -2.8875576 -17.760589 0 667000 -17.760594 -17.760594 0.0019384007 0.0076691053 0.00046069524 -0.0023145986 -17.760594 0 667100 -17.760594 -17.760594 -0.0013928156 -0.0012748553 -0.0017127092 -0.0011908823 -17.760594 0 667200 -17.760594 -17.760594 -3.6074244e-05 -3.0838913e-05 -5.2676475e-05 -2.4707343e-05 -17.760594 0 667299 -17.760594 -17.760594 -2.0087089e-08 -1.175701e-08 -3.8215938e-09 -4.4682663e-08 -17.760594 0 Loop time of 0.938056 on 1 procs for 355 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7605885708 -17.7605941906 -17.7605941906 Force two-norm initial, final = 0.0125629 6.32179e-08 Force max component initial, final = 0.012317 1.27067e-08 Final line search alpha, max atom move = 0.5 6.35335e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89241 | 0.89241 | 0.89241 | 0.0 | 95.13 Neigh | 0.0097392 | 0.0097392 | 0.0097392 | 0.0 | 1.04 Comm | 0.0083833 | 0.0083833 | 0.0083833 | 0.0 | 0.89 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.04 Other | | 0.02714 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667299 -17.762433 -17.762433 -2.4843873 0.77457321 -0.16362097 -8.0641142 -17.762433 0 667300 -17.762435 -17.762435 1.067129 1.8441214 1.4823157 -0.12505008 -17.762435 0 667400 -17.762477 -17.762477 0.058474904 0.091302189 0.069754867 0.014367657 -17.762477 0 667500 -17.762477 -17.762477 -0.045890804 -0.0018019914 -0.0053608962 -0.13050952 -17.762477 0 667600 -17.762477 -17.762477 -0.016783522 -0.034682799 -0.020628303 0.0049605355 -17.762477 0 667700 -17.762478 -17.762478 -0.010053153 -0.049301938 0.020262121 -0.0011196419 -17.762478 0 667752 -17.762478 -17.762478 -8.9729915e-05 -0.00025656053 -0.00075122387 0.00073859466 -17.762478 0 Loop time of 0.893652 on 1 procs for 453 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 = -17.7624328102 -17.7624775044 -17.7624775044 Force two-norm initial, final = 0.0350487 5.33277e-06 Force max component initial, final = 0.0343966 3.20395e-06 Final line search alpha, max atom move = 1 3.20395e-06 Iterations, force evaluations = 453 903 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84373 | 0.84373 | 0.84373 | 0.0 | 94.41 Neigh | 0.0041966 | 0.0041966 | 0.0041966 | 0.0 | 0.47 Comm | 0.011219 | 0.011219 | 0.011219 | 0.0 | 1.26 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00045013 | 0.00045013 | 0.00045013 | 0.0 | 0.05 Other | | 0.03397 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 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 : 667752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667752 -17.76549 -17.76549 -4.0619536 1.1959315 -0.24541667 -13.136376 -17.76549 0 667800 -17.765605 -17.765605 0.23282118 1.0279088 -1.4461794 1.1167341 -17.765605 0 667900 -17.765611 -17.765611 -0.035245043 -0.10252455 -0.023672082 0.020461505 -17.765611 0 668000 -17.765611 -17.765611 -0.01625546 -0.047249254 -0.012475286 0.010958159 -17.765611 0 668100 -17.765611 -17.765611 -0.0027327433 -0.0060539539 -0.0032141992 0.0010699233 -17.765611 0 668142 -17.765611 -17.765611 -0.0018498986 -0.0013101262 -0.0026078853 -0.0016316843 -17.765611 0 Loop time of 1.14904 on 1 procs for 390 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 = -17.7654900187 -17.7656110496 -17.7656110496 Force two-norm initial, final = 0.057065 1.53098e-05 Force max component initial, final = 0.0560257 1.11207e-05 Final line search alpha, max atom move = 1 1.11207e-05 Iterations, force evaluations = 390 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0788 | 1.0788 | 1.0788 | 0.0 | 93.89 Neigh | 0.0099158 | 0.0099158 | 0.0099158 | 0.0 | 0.86 Comm | 0.026753 | 0.026753 | 0.026753 | 0.0 | 2.33 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.03 Other | | 0.03304 | | | 2.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 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 : 668142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668142 -17.769807 -17.769807 -5.6343245 1.5451788 -0.32197267 -18.126179 -17.769807 0 668200 -17.770033 -17.770033 -0.07801429 -0.034319192 -0.0837778 -0.11594588 -17.770033 0 668300 -17.770042 -17.770042 0.012697842 0.0091969987 0.014755388 0.014141139 -17.770042 0 668400 -17.770042 -17.770042 -0.00083466065 0.019593801 -0.033295687 0.011197904 -17.770042 0 668500 -17.770042 -17.770042 -1.3080604e-05 -7.0544115e-05 0.0003814197 -0.0003501174 -17.770042 0 668600 -17.770042 -17.770042 -0.00087582195 -0.0011437615 -0.0010240934 -0.00045961098 -17.770042 0 668700 -17.770042 -17.770042 -3.2493186e-05 3.5818759e-05 4.7910164e-05 -0.00018120848 -17.770042 0 668728 -17.770042 -17.770042 -1.0211801e-05 -5.2109873e-05 -3.8944078e-05 6.0418549e-05 -17.770042 0 Loop time of 1.47197 on 1 procs for 586 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 = -17.7698074782 -17.7700424085 -17.7700424085 Force two-norm initial, final = 0.078696 3.97566e-07 Force max component initial, final = 0.0772931 2.57634e-07 Final line search alpha, max atom move = 1 2.57634e-07 Iterations, force evaluations = 586 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3885 | 1.3885 | 1.3885 | 0.0 | 94.33 Neigh | 0.01785 | 0.01785 | 0.01785 | 0.0 | 1.21 Comm | 0.016486 | 0.016486 | 0.016486 | 0.0 | 1.12 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.05 Other | | 0.04839 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 668728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 668728 -17.775445 -17.775445 -7.2024688 1.7998477 -0.38306848 -23.024186 -17.775445 0 668800 -17.775821 -17.775821 0.29552206 0.29935145 0.031326533 0.55588821 -17.775821 0 668900 -17.77583 -17.77583 0.16317902 0.2494074 0.19169876 0.048430897 -17.77583 0 669000 -17.775831 -17.775831 -0.11464904 -0.18493757 -0.17301794 0.014008398 -17.775831 0 669100 -17.775832 -17.775832 0.024310159 -0.022831368 0.021105989 0.074655857 -17.775832 0 669200 -17.775832 -17.775832 0.00052031977 -0.0018424443 0.003584022 -0.00018061844 -17.775832 0 669288 -17.775832 -17.775832 9.7008217e-05 5.151758e-05 0.00047593553 -0.00023642846 -17.775832 0 Loop time of 1.91987 on 1 procs for 560 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 = -17.7754449006 -17.7758323723 -17.7758323723 Force two-norm initial, final = 0.0998962 2.55486e-06 Force max component initial, final = 0.0981548 2.02839e-06 Final line search alpha, max atom move = 1 2.02839e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7756 | 1.7756 | 1.7756 | 0.0 | 92.48 Neigh | 0.014988 | 0.014988 | 0.014988 | 0.0 | 0.78 Comm | 0.031207 | 0.031207 | 0.031207 | 0.0 | 1.63 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.03 Other | | 0.09739 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 669288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669288 -17.782527 -17.782527 -8.0487163 2.8806181 -0.29634297 -26.730424 -17.782527 0 669300 -17.782928 -17.782928 1.5395578 3.1259295 -0.058601459 1.5513452 -17.782928 0 669400 -17.78308 -17.78308 -0.039930143 -0.22158602 0.014668898 0.087126693 -17.78308 0 669500 -17.783082 -17.783082 0.0007152601 -0.0062273208 0.03810032 -0.029727219 -17.783082 0 669600 -17.783082 -17.783082 9.3846267e-05 -0.00021763513 0.0011850372 -0.00068586323 -17.783082 0 669654 -17.783082 -17.783082 -0.00020161954 -0.00028830948 -0.00018392715 -0.00013262199 -17.783082 0 Loop time of 0.984737 on 1 procs for 366 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 = -17.7825273265 -17.7830819247 -17.7830819247 Force two-norm initial, final = 0.116365 1.65169e-06 Force max component initial, final = 0.113919 1.2282e-06 Final line search alpha, max atom move = 1 1.2282e-06 Iterations, force evaluations = 366 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90947 | 0.90947 | 0.90947 | 0.0 | 92.36 Neigh | 0.020899 | 0.020899 | 0.020899 | 0.0 | 2.12 Comm | 0.010338 | 0.010338 | 0.010338 | 0.0 | 1.05 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.03 Other | | 0.04362 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669654 -17.791031 -17.791031 -10.327186 1.8440468 -0.44546658 -32.380139 -17.791031 0 669700 -17.791793 -17.791793 -0.5349053 -0.66482056 -1.372397 0.43250169 -17.791793 0 669800 -17.791832 -17.791832 0.20428631 0.31198787 0.20581044 0.095060631 -17.791832 0 669900 -17.791833 -17.791833 0.017194532 0.010140747 0.012858347 0.028584504 -17.791833 0 670000 -17.791833 -17.791833 -0.020791092 -0.013020222 -0.052584797 0.003231742 -17.791833 0 670100 -17.791833 -17.791833 -0.0021609186 -0.0065969293 -0.010525066 0.01063924 -17.791833 0 670200 -17.791833 -17.791833 -0.001485145 -0.0036453741 -0.0056496475 0.0048395865 -17.791833 0 670300 -17.791833 -17.791833 -0.0028570182 -0.0064282937 -0.0093777807 0.0072350196 -17.791833 0 670400 -17.791833 -17.791833 0.00065006654 0.0011196901 0.0012953496 -0.00046484002 -17.791833 0 670500 -17.791833 -17.791833 3.5350485e-05 1.1365181e-05 -9.0260511e-05 0.00018494679 -17.791833 0 670511 -17.791833 -17.791833 4.873452e-05 4.9368495e-05 3.2717573e-05 6.411749e-05 -17.791833 0 Loop time of 2.85155 on 1 procs for 857 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 = -17.7910310375 -17.7918328534 -17.7918328534 Force two-norm initial, final = 0.140257 4.41471e-07 Force max component initial, final = 0.137947 2.73158e-07 Final line search alpha, max atom move = 1 2.73158e-07 Iterations, force evaluations = 857 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6863 | 2.6863 | 2.6863 | 0.0 | 94.21 Neigh | 0.058011 | 0.058011 | 0.058011 | 0.0 | 2.03 Comm | 0.021969 | 0.021969 | 0.021969 | 0.0 | 0.77 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0008924 | 0.0008924 | 0.0008924 | 0.0 | 0.03 Other | | 0.08417 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 670511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670511 -17.801041 -17.801041 -10.691256 3.3988185 -0.11608639 -35.356501 -17.801041 0 670600 -17.802024 -17.802024 -0.67634088 0.040254212 -1.4332271 -0.63604978 -17.802024 0 670700 -17.802053 -17.802053 0.71733535 0.16032777 1.7749937 0.21668456 -17.802053 0 670800 -17.802064 -17.802064 -0.18033694 -0.47834038 -0.69010954 0.6274391 -17.802064 0 670900 -17.802066 -17.802066 0.0022895291 0.0016965346 0.0029926123 0.0021794403 -17.802066 0 671000 -17.802066 -17.802066 0.00020062757 0.019879062 -0.055729738 0.036452559 -17.802066 0 671100 -17.802066 -17.802066 8.700588e-05 -0.00018829854 0.0009419427 -0.00049262652 -17.802066 0 671171 -17.802066 -17.802066 7.518196e-05 0.00047686682 -1.3832699e-05 -0.00023748823 -17.802066 0 Loop time of 1.80738 on 1 procs for 660 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 = -17.8010412132 -17.8020658755 -17.8020658755 Force two-norm initial, final = 0.15367 3.47181e-06 Force max component initial, final = 0.15056 2.02949e-06 Final line search alpha, max atom move = 1 2.02949e-06 Iterations, force evaluations = 660 1319 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6434 | 1.6434 | 1.6434 | 0.0 | 90.93 Neigh | 0.040402 | 0.040402 | 0.040402 | 0.0 | 2.24 Comm | 0.048687 | 0.048687 | 0.048687 | 0.0 | 2.69 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.014376 | 0.014376 | 0.014376 | 0.0 | 0.80 Other | | 0.0604 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 68 Dangerous builds = 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 : 671171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671171 -17.812618 -17.812618 -12.850537 1.6827992 -0.042823781 -40.191585 -17.812618 0 671200 -17.813765 -17.813765 2.610833 3.0215005 0.90855027 3.9024484 -17.813765 0 671300 -17.813905 -17.813905 0.60794531 0.96948376 1.9990024 -1.1446503 -17.813905 0 671400 -17.813909 -17.813909 -0.016673361 -0.0087414857 -0.018661611 -0.022616988 -17.813909 0 671500 -17.813909 -17.813909 -0.014265292 -0.0087199032 -0.023045993 -0.011029981 -17.813909 0 671600 -17.813909 -17.813909 0.0045480583 0.0082509546 -0.012928274 0.018321494 -17.813909 0 671700 -17.813909 -17.813909 0.00027891917 0.00013227894 0.0001959533 0.00050852526 -17.813909 0 671800 -17.813909 -17.813909 0.00018865324 0.0003904045 0.00032694133 -0.0001513861 -17.813909 0 671839 -17.813909 -17.813909 -2.8028801e-05 -3.4422483e-05 -4.7681733e-05 -1.9821877e-06 -17.813909 0 Loop time of 2.78991 on 1 procs for 668 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 = -17.8126180904 -17.8139091031 -17.8139091031 Force two-norm initial, final = 0.173904 2.79803e-07 Force max component initial, final = 0.171064 2.02846e-07 Final line search alpha, max atom move = 1 2.02846e-07 Iterations, force evaluations = 668 1335 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5891 | 2.5891 | 2.5891 | 0.0 | 92.80 Neigh | 0.099168 | 0.099168 | 0.099168 | 0.0 | 3.55 Comm | 0.018907 | 0.018907 | 0.018907 | 0.0 | 0.68 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.02 Other | | 0.08191 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 86 Dangerous builds = 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 : 671839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671839 -17.825512 -17.825512 -15.404987 -2.0247426 -0.12348457 -44.066733 -17.825512 0 671900 -17.826985 -17.826985 0.30415677 1.4860237 0.51144142 -1.0849948 -17.826985 0 672000 -17.827059 -17.827059 0.030118889 0.042055169 0.041656551 0.0066449471 -17.827059 0 672100 -17.827059 -17.827059 0.0080024555 0.0093320234 0.021442271 -0.0067669275 -17.827059 0 672200 -17.82706 -17.82706 0.013404518 0.0084534826 0.012263238 0.019496835 -17.82706 0 672300 -17.82706 -17.82706 0.005342722 0.0060272631 0.016403828 -0.0064029246 -17.82706 0 672400 -17.82706 -17.82706 0.00370339 0.0054711989 -0.0019999143 0.0076388855 -17.82706 0 672500 -17.82706 -17.82706 0.0022037406 0.0026392676 0.0038572209 0.00011473346 -17.82706 0 672600 -17.82706 -17.82706 0.00085885264 0.0018175458 0.003655656 -0.0028966439 -17.82706 0 672700 -17.82706 -17.82706 0.0002789548 0.0013289664 -0.0014887614 0.00099665937 -17.82706 0 672758 -17.82706 -17.82706 0.00014633993 0.00013351744 0.00044912279 -0.00014362043 -17.82706 0 Loop time of 2.66917 on 1 procs for 919 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 = -17.8255119145 -17.8270595851 -17.8270595851 Force two-norm initial, final = 0.19058 3.71614e-06 Force max component initial, final = 0.187456 1.90946e-06 Final line search alpha, max atom move = 1 1.90946e-06 Iterations, force evaluations = 919 1837 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4324 | 2.4324 | 2.4324 | 0.0 | 91.13 Neigh | 0.088061 | 0.088061 | 0.088061 | 0.0 | 3.30 Comm | 0.023063 | 0.023063 | 0.023063 | 0.0 | 0.86 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00093412 | 0.00093412 | 0.00093412 | 0.0 | 0.03 Other | | 0.1246 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 672758 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672758 -17.839291 -17.839291 -15.54816 -2.6379728 -0.10653762 -43.89997 -17.839291 0 672800 -17.840803 -17.840803 0.58239953 1.0804242 0.96892097 -0.30214659 -17.840803 0 672900 -17.840886 -17.840886 -0.29942528 -0.18171767 -0.30765539 -0.40890277 -17.840886 0 673000 -17.840887 -17.840887 0.1008111 0.094962355 0.032046524 0.17542443 -17.840887 0 673100 -17.840887 -17.840887 0.03748501 0.098950087 0.045435364 -0.03193042 -17.840887 0 673200 -17.840887 -17.840887 0.0044975502 0.0084738682 0.0069502154 -0.0019314329 -17.840887 0 673300 -17.840887 -17.840887 0.0012505359 0.0029024118 0.0023336165 -0.0014844204 -17.840887 0 673400 -17.840887 -17.840887 0.00011069196 0.0001004255 0.00022235509 9.2952796e-06 -17.840887 0 673474 -17.840887 -17.840887 -1.9083061e-08 -5.4106586e-07 -7.1572547e-07 1.1995422e-06 -17.840887 0 Loop time of 2.00373 on 1 procs for 716 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8392905025 -17.8408874325 -17.8408874325 Force two-norm initial, final = 0.190083 2.57795e-08 Force max component initial, final = 0.186633 5.0999e-09 Final line search alpha, max atom move = 0.5 2.54995e-09 Iterations, force evaluations = 716 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8717 | 1.8717 | 1.8717 | 0.0 | 93.41 Neigh | 0.024787 | 0.024787 | 0.024787 | 0.0 | 1.24 Comm | 0.034859 | 0.034859 | 0.034859 | 0.0 | 1.74 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.03 Other | | 0.07159 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 673474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673474 -17.852873 -17.852873 -13.909899 -2.2731688 1.681901 -41.138428 -17.852873 0 673500 -17.85411 -17.85411 2.807008 -1.968239 0.10317894 10.286084 -17.85411 0 673600 -17.854276 -17.854276 -0.45571746 -0.97016512 -0.14076715 -0.25622011 -17.854276 0 673700 -17.854283 -17.854283 0.13756923 0.2538594 0.054815223 0.10403306 -17.854283 0 673800 -17.854286 -17.854286 -0.14749714 -0.013547024 -0.50351094 0.074566536 -17.854286 0 673900 -17.854292 -17.854292 0.075325586 0.24121754 -0.043079609 0.027838828 -17.854292 0 674000 -17.854292 -17.854292 0.043317875 0.057017649 0.039011676 0.033924301 -17.854292 0 674100 -17.854292 -17.854292 -0.034451032 -0.037160904 -0.040550547 -0.025641644 -17.854292 0 674200 -17.854293 -17.854293 0.0025131162 -0.010095639 -0.0046375422 0.022272529 -17.854293 0 674300 -17.854293 -17.854293 0.00033905986 0.00052102407 0.00015941252 0.00033674301 -17.854293 0 674334 -17.854293 -17.854293 1.1738082e-06 2.0077478e-06 1.9583167e-06 -4.4464004e-07 -17.854293 0 Loop time of 2.35218 on 1 procs for 860 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 = -17.8528729735 -17.8542925066 -17.8542925066 Force two-norm initial, final = 0.178214 5.79022e-08 Force max component initial, final = 0.174789 1.23345e-08 Final line search alpha, max atom move = 1 1.23345e-08 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2017 | 2.2017 | 2.2017 | 0.0 | 93.60 Neigh | 0.026195 | 0.026195 | 0.026195 | 0.0 | 1.11 Comm | 0.022508 | 0.022508 | 0.022508 | 0.0 | 0.96 Output | 0.00017047 | 0.00017047 | 0.00017047 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.04 Other | | 0.1008 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 674334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674334 -17.864689 -17.864689 -12.259385 -5.0725065 2.9879041 -34.693553 -17.864689 0 674400 -17.86568 -17.86568 -0.20145775 -0.2761273 0.065699849 -0.39394579 -17.86568 0 674500 -17.865698 -17.865698 -0.016055521 -0.021529052 -0.018159255 -0.0084782572 -17.865698 0 674600 -17.865698 -17.865698 -0.004779276 -0.0034276172 0.0028633144 -0.013773525 -17.865698 0 674700 -17.865698 -17.865698 -0.0049729473 -0.0079222333 -0.0016315291 -0.0053650795 -17.865698 0 674800 -17.865698 -17.865698 -0.0019059558 9.669802e-05 0.0046346458 -0.010449211 -17.865698 0 674900 -17.865698 -17.865698 0.00026566423 0.0039922157 -0.0021315025 -0.0010637206 -17.865698 0 675000 -17.865698 -17.865698 0.0072172067 0.0114379 0.0027307436 0.0074829766 -17.865698 0 675100 -17.865698 -17.865698 4.7892034e-05 -0.00022919858 0.00034399482 2.8879864e-05 -17.865698 0 675200 -17.865698 -17.865698 -2.0215752e-05 -1.2286403e-05 -3.162734e-05 -1.6733514e-05 -17.865698 0 675277 -17.865698 -17.865698 5.6169429e-07 7.2471712e-08 1.0698268e-06 5.427844e-07 -17.865698 0 Loop time of 2.28163 on 1 procs for 943 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 = -17.8646885452 -17.8656980797 -17.8656980797 Force two-norm initial, final = 0.152027 5.16616e-09 Force max component initial, final = 0.147331 4.54103e-09 Final line search alpha, max atom move = 1 4.54103e-09 Iterations, force evaluations = 943 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1344 | 2.1344 | 2.1344 | 0.0 | 93.55 Neigh | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.95 Comm | 0.023416 | 0.023416 | 0.023416 | 0.0 | 1.03 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.04 Other | | 0.101 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 675277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675277 -17.872918 -17.872918 -8.4807903 -6.922386 4.9093067 -23.429292 -17.872918 0 675300 -17.87332 -17.87332 -0.44527012 -0.60786873 -0.32945048 -0.39849116 -17.87332 0 675400 -17.873396 -17.873396 0.32971198 0.69390951 0.012450266 0.28277618 -17.873396 0 675500 -17.8734 -17.8734 0.016719749 -0.068529008 0.065749565 0.052938691 -17.8734 0 675600 -17.8734 -17.8734 0.043000511 -0.16512165 0.20321133 0.090911858 -17.8734 0 675700 -17.873401 -17.873401 -0.0026448212 -0.011127825 0.021329739 -0.018136378 -17.873401 0 675800 -17.873401 -17.873401 -0.01255431 -0.022532337 -0.0052555203 -0.0098750724 -17.873401 0 675900 -17.873401 -17.873401 0.00034787057 0.00046062136 0.00010092405 0.00048206629 -17.873401 0 675928 -17.873401 -17.873401 5.9496535e-05 2.4662496e-05 6.0766289e-05 9.3060821e-05 -17.873401 0 Loop time of 1.64881 on 1 procs for 651 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 = -17.8729180447 -17.8734006976 -17.8734006976 Force two-norm initial, final = 0.107491 4.85689e-07 Force max component initial, final = 0.0994536 3.95062e-07 Final line search alpha, max atom move = 1 3.95062e-07 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5537 | 1.5537 | 1.5537 | 0.0 | 94.23 Neigh | 0.025805 | 0.025805 | 0.025805 | 0.0 | 1.57 Comm | 0.017807 | 0.017807 | 0.017807 | 0.0 | 1.08 Output | 0.00013447 | 0.00013447 | 0.00013447 | 0.0 | 0.01 Modify | 0.00064731 | 0.00064731 | 0.00064731 | 0.0 | 0.04 Other | | 0.05074 | | | 3.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 675928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675928 -17.876203 -17.876203 -3.3345691 -8.3057885 7.0199855 -8.7179041 -17.876203 0 676000 -17.876267 -17.876267 -0.014431588 0.010451256 -0.048866507 -0.0048795119 -17.876267 0 676100 -17.876267 -17.876267 0.0088835355 0.017458362 -0.061552237 0.070744481 -17.876267 0 676200 -17.876267 -17.876267 -0.00064687341 0.0032432246 -0.012740819 0.0075569738 -17.876267 0 676300 -17.876267 -17.876267 0.00055233671 0.00088377898 0.00022014043 0.00055309074 -17.876267 0 676400 -17.876267 -17.876267 3.4726097e-05 1.8931304e-05 5.1048997e-05 3.4197992e-05 -17.876267 0 676500 -17.876267 -17.876267 2.9937185e-06 4.7751705e-06 1.6290683e-06 2.5769167e-06 -17.876267 0 676502 -17.876267 -17.876267 -9.4090868e-06 -1.5687894e-05 -2.1133867e-06 -1.042598e-05 -17.876267 0 Loop time of 1.5705 on 1 procs for 574 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 = -17.8762025534 -17.8762673839 -17.8762673839 Force two-norm initial, final = 0.059579 8.10567e-08 Force max component initial, final = 0.0369947 6.65751e-08 Final line search alpha, max atom move = 1 6.65751e-08 Iterations, force evaluations = 574 1147 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5027 | 1.5027 | 1.5027 | 0.0 | 95.68 Neigh | 0.0048926 | 0.0048926 | 0.0048926 | 0.0 | 0.31 Comm | 0.014607 | 0.014607 | 0.014607 | 0.0 | 0.93 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00059795 | 0.00059795 | 0.00059795 | 0.0 | 0.04 Other | | 0.04761 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 676502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676502 -17.874389 -17.874389 2.0752632 -8.8238123 8.6797189 6.3698831 -17.874389 0 676600 -17.874426 -17.874426 -0.58090838 -0.60335331 -0.31316046 -0.82621138 -17.874426 0 676700 -17.874427 -17.874427 -0.011130524 -0.023738093 -0.017776549 0.0081230718 -17.874427 0 676800 -17.874427 -17.874427 0.0010144119 -0.00017612621 -0.0008957289 0.0041150909 -17.874427 0 676900 -17.874427 -17.874427 0.0040758472 0.00086457437 0.0080680718 0.0032948955 -17.874427 0 677000 -17.874427 -17.874427 0.0013214132 0.0013885656 0.0021850013 0.00039067261 -17.874427 0 677046 -17.874427 -17.874427 7.4989929e-05 -0.0012565138 0.00075004949 0.0007314341 -17.874427 0 Loop time of 1.66252 on 1 procs for 544 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 = -17.8743886881 -17.8744269536 -17.8744269536 Force two-norm initial, final = 0.0593001 7.03772e-06 Force max component initial, final = 0.0374403 5.33297e-06 Final line search alpha, max atom move = 1 5.33297e-06 Iterations, force evaluations = 544 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5372 | 1.5372 | 1.5372 | 0.0 | 92.46 Neigh | 0.039582 | 0.039582 | 0.039582 | 0.0 | 2.38 Comm | 0.021376 | 0.021376 | 0.021376 | 0.0 | 1.29 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.04 Other | | 0.06361 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 677046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677046 -17.868905 -17.868905 6.6961414 -7.5550273 9.4496425 18.193809 -17.868905 0 677100 -17.869146 -17.869146 0.18492729 0.20968797 0.3983906 -0.05329669 -17.869146 0 677200 -17.869152 -17.869152 0.043292376 0.020624245 0.14411086 -0.034857977 -17.869152 0 677300 -17.869152 -17.869152 -0.0098606201 -0.026737318 0.0073813362 -0.010225879 -17.869152 0 677400 -17.869152 -17.869152 0.0014408628 0.0052744653 0.0050142838 -0.0059661608 -17.869152 0 677500 -17.869152 -17.869152 -0.00095558466 0.0016639687 -0.0047394562 0.0002087336 -17.869152 0 677600 -17.869152 -17.869152 -0.0001661719 -0.00034115506 3.2093929e-05 -0.00018945458 -17.869152 0 677700 -17.869152 -17.869152 -2.0720399e-06 4.9340911e-06 -2.5227746e-06 -8.6274363e-06 -17.869152 0 677752 -17.869152 -17.869152 -4.1090704e-08 -3.7350291e-08 1.4581182e-08 -1.00503e-07 -17.869152 0 Loop time of 2.99187 on 1 procs for 706 steps with 116 atoms 50.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8689052154 -17.8691519313 -17.8691519313 Force two-norm initial, final = 0.0939211 2.63612e-08 Force max component initial, final = 0.0772029 7.67385e-09 Final line search alpha, max atom move = 0.5 3.83692e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8166 | 2.8166 | 2.8166 | 0.0 | 94.14 Neigh | 0.023456 | 0.023456 | 0.023456 | 0.0 | 0.78 Comm | 0.035068 | 0.035068 | 0.035068 | 0.0 | 1.17 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.00 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.03 Other | | 0.1159 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 677752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677752 -17.861675 -17.861675 8.6896231 -7.7880249 9.2506388 24.606255 -17.861675 0 677800 -17.862112 -17.862112 0.072097252 0.19611738 0.156227 -0.13605262 -17.862112 0 677900 -17.862136 -17.862136 0.080352919 -0.018016685 0.27572676 -0.016651317 -17.862136 0 678000 -17.862139 -17.862139 -0.034153529 -0.16976802 0.15252016 -0.085212725 -17.862139 0 678100 -17.86214 -17.86214 0.35782637 0.33105261 0.35611435 0.38631216 -17.86214 0 678200 -17.862141 -17.862141 0.12448069 0.048934646 0.26132818 0.063179238 -17.862141 0 678300 -17.862142 -17.862142 0.041792774 0.071366918 -0.025548588 0.079559993 -17.862142 0 678400 -17.862142 -17.862142 0.02501143 0.051019617 -0.0013004284 0.025315101 -17.862142 0 678500 -17.862142 -17.862142 0.0040454059 0.0092525518 0.0044582019 -0.0015745359 -17.862142 0 678600 -17.862142 -17.862142 0.00094885206 0.0042745887 -0.0013074007 -0.00012063183 -17.862142 0 678700 -17.862142 -17.862142 0.00016318066 0.0018107955 -0.0025438743 0.0012226208 -17.862142 0 678800 -17.862142 -17.862142 0.00014367675 -0.00022271646 -0.0018125092 0.002466256 -17.862142 0 678900 -17.862142 -17.862142 0.00016798119 0.00011014811 -6.0050833e-05 0.0004538463 -17.862142 0 679000 -17.862142 -17.862142 -0.00012272726 -0.0001371556 -0.00018365206 -4.7374127e-05 -17.862142 0 679100 -17.862142 -17.862142 -1.4956138e-06 8.2829393e-08 3.0120044e-06 -7.5816751e-06 -17.862142 0 679200 -17.862142 -17.862142 -1.3899994e-05 -7.8824795e-06 -1.6183666e-05 -1.7633836e-05 -17.862142 0 679233 -17.862142 -17.862142 7.7797401e-08 1.7984914e-07 1.5708397e-07 -1.0354091e-07 -17.862142 0 Loop time of 4.68125 on 1 procs for 1481 steps with 116 atoms 67.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8616749045 -17.8621416031 -17.8621416031 Force two-norm initial, final = 0.118097 1.59775e-09 Force max component initial, final = 0.104434 7.63682e-10 Final line search alpha, max atom move = 0.5 3.81841e-10 Iterations, force evaluations = 1481 2958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4647 | 4.4647 | 4.4647 | 0.0 | 95.37 Neigh | 0.015632 | 0.015632 | 0.015632 | 0.0 | 0.33 Comm | 0.049464 | 0.049464 | 0.049464 | 0.0 | 1.06 Output | 0.00026631 | 0.00026631 | 0.00026631 | 0.0 | 0.01 Modify | 0.0015829 | 0.0015829 | 0.0015829 | 0.0 | 0.03 Other | | 0.1496 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 679233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679233 -17.854201 -17.854201 9.3139148 -6.649606 8.3106345 26.280716 -17.854201 0 679300 -17.854649 -17.854649 0.47072293 -0.086764021 0.85064145 0.64829135 -17.854649 0 679400 -17.854679 -17.854679 1.3578009 0.28837135 3.7508394 0.034191933 -17.854679 0 679500 -17.854682 -17.854682 0.017467078 0.03072089 0.034654752 -0.012974407 -17.854682 0 679600 -17.854682 -17.854682 -0.025513864 -0.023146999 -0.025989549 -0.027405044 -17.854682 0 679700 -17.854682 -17.854682 -0.0017950148 -0.00041289501 -0.0018011931 -0.0031709562 -17.854682 0 679800 -17.854682 -17.854682 0.0010096697 0.00065830006 0.0022315211 0.00013918804 -17.854682 0 679900 -17.854682 -17.854682 1.1160395e-05 -0.0015685697 0.0020141352 -0.00041208436 -17.854682 0 679935 -17.854682 -17.854682 -0.00011335416 -0.00011550808 -4.6554663e-05 -0.00017799974 -17.854682 0 Loop time of 2.84368 on 1 procs for 702 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 = -17.8542012098 -17.8546824804 -17.8546824804 Force two-norm initial, final = 0.122255 9.7205e-07 Force max component initial, final = 0.111573 7.55641e-07 Final line search alpha, max atom move = 1 7.55641e-07 Iterations, force evaluations = 702 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6609 | 2.6609 | 2.6609 | 0.0 | 93.57 Neigh | 0.046988 | 0.046988 | 0.046988 | 0.0 | 1.65 Comm | 0.033012 | 0.033012 | 0.033012 | 0.0 | 1.16 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.00 Modify | 0.00073552 | 0.00073552 | 0.00073552 | 0.0 | 0.03 Other | | 0.1019 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679935 -17.847266 -17.847266 8.764616 -5.4622504 7.0438139 24.712285 -17.847266 0 680000 -17.847671 -17.847671 -0.55537592 -1.2963555 -0.20228808 -0.16748415 -17.847671 0 680100 -17.847678 -17.847678 -0.31095415 -0.17423993 -0.83349124 0.074868732 -17.847678 0 680200 -17.847681 -17.847681 0.13967691 0.021884919 -0.0061125492 0.40325837 -17.847681 0 680300 -17.847685 -17.847685 -0.17578803 -0.073024664 -0.29175771 -0.16258173 -17.847685 0 680400 -17.847686 -17.847686 0.022703423 0.018234848 -0.0056411404 0.055516563 -17.847686 0 680500 -17.847686 -17.847686 -0.006765352 -0.016029333 0.074365914 -0.078632637 -17.847686 0 680600 -17.847686 -17.847686 -0.011476621 -0.0098055998 -0.024894197 0.00026993448 -17.847686 0 680700 -17.847686 -17.847686 0.00071664441 0.0050933317 -0.0020787348 -0.00086466367 -17.847686 0 680800 -17.847686 -17.847686 2.0971275e-06 2.708534e-07 1.7877022e-06 4.232827e-06 -17.847686 0 680900 -17.847686 -17.847686 1.8952599e-07 2.6847396e-07 2.9523276e-07 4.8712398e-09 -17.847686 0 680993 -17.847686 -17.847686 -1.0625422e-09 -1.1995878e-09 -1.2381475e-09 -7.4989125e-10 -17.847686 0 Loop time of 3.20849 on 1 procs for 1058 steps with 116 atoms 66.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8472657682 -17.8476864274 -17.8476864274 Force two-norm initial, final = 0.113322 1.04056e-11 Force max component initial, final = 0.104943 5.25903e-12 Final line search alpha, max atom move = 0.5 2.62952e-12 Iterations, force evaluations = 1058 2115 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9832 | 2.9832 | 2.9832 | 0.0 | 92.98 Neigh | 0.021715 | 0.021715 | 0.021715 | 0.0 | 0.68 Comm | 0.025203 | 0.025203 | 0.025203 | 0.0 | 0.79 Output | 0.00017762 | 0.00017762 | 0.00017762 | 0.0 | 0.01 Modify | 0.0010798 | 0.0010798 | 0.0010798 | 0.0 | 0.03 Other | | 0.1771 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 680993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680993 -17.841407 -17.841407 7.0911193 -4.9124638 5.262184 20.923638 -17.841407 0 681000 -17.841614 -17.841614 1.4335124 -0.64025417 1.4066537 3.5341376 -17.841614 0 681100 -17.841703 -17.841703 -0.30062861 0.83963909 -1.6615442 -0.079980729 -17.841703 0 681200 -17.841708 -17.841708 -0.0085643078 -0.014866821 -0.023167962 0.012341859 -17.841708 0 681300 -17.841708 -17.841708 -0.004958539 0.019636053 -0.0092803146 -0.025231355 -17.841708 0 681400 -17.841708 -17.841708 0.00039551171 0.00023375673 0.00048229655 0.00047048184 -17.841708 0 681500 -17.841708 -17.841708 1.0672846e-05 -3.8675001e-07 5.8870484e-06 2.651824e-05 -17.841708 0 681564 -17.841708 -17.841708 5.2800255e-07 1.2010075e-05 -5.908557e-06 -4.5175104e-06 -17.841708 0 Loop time of 1.70826 on 1 procs for 571 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 = -17.8414072754 -17.8417082269 -17.8417082269 Force two-norm initial, final = 0.0954649 6.15502e-08 Force max component initial, final = 0.0888785 5.10314e-08 Final line search alpha, max atom move = 1 5.10314e-08 Iterations, force evaluations = 571 1141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6155 | 1.6155 | 1.6155 | 0.0 | 94.57 Neigh | 0.0061088 | 0.0061088 | 0.0061088 | 0.0 | 0.36 Comm | 0.012861 | 0.012861 | 0.012861 | 0.0 | 0.75 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.03 Other | | 0.07316 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 681564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681564 -17.836892 -17.836892 5.3840569 -3.3042173 3.3254933 16.130895 -17.836892 0 681600 -17.837059 -17.837059 -1.5268567 -2.4675185 0.84558969 -2.9586412 -17.837059 0 681700 -17.837071 -17.837071 0.0073773825 0.085247403 0.052763835 -0.11587909 -17.837071 0 681800 -17.837072 -17.837072 -0.0079986232 -0.025206504 -0.0051488584 0.0063594931 -17.837072 0 681900 -17.837072 -17.837072 -0.0051905253 0.0024215747 -0.0091773366 -0.0088158141 -17.837072 0 682000 -17.837072 -17.837072 0.0041946442 0.0086264773 -0.00037377239 0.0043312278 -17.837072 0 682100 -17.837072 -17.837072 0.00047757897 0.0036546398 -0.0020920874 -0.00012981554 -17.837072 0 682200 -17.837072 -17.837072 -0.002939511 0.0001490647 -0.0034867359 -0.0054808617 -17.837072 0 682300 -17.837072 -17.837072 -0.0022060545 -0.0035582859 -0.0022814974 -0.0007783803 -17.837072 0 682385 -17.837072 -17.837072 8.6270659e-05 -1.8175727e-06 -5.3004484e-05 0.00031363403 -17.837072 0 Loop time of 2.46555 on 1 procs for 821 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 = -17.836892261 -17.8370715387 -17.8370715387 Force two-norm initial, final = 0.0725059 1.63255e-06 Force max component initial, final = 0.0685356 1.3325e-06 Final line search alpha, max atom move = 1 1.3325e-06 Iterations, force evaluations = 821 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2988 | 2.2988 | 2.2988 | 0.0 | 93.23 Neigh | 0.028413 | 0.028413 | 0.028413 | 0.0 | 1.15 Comm | 0.01931 | 0.01931 | 0.01931 | 0.0 | 0.78 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.03 Other | | 0.1181 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 682385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682385 -17.833835 -17.833835 4.2433374 -1.5086581 3.1742385 11.064432 -17.833835 0 682400 -17.833902 -17.833902 -0.24825767 -0.25620599 -0.59518849 0.10662146 -17.833902 0 682500 -17.833918 -17.833918 -0.12331438 -0.17985125 -0.11498753 -0.075104344 -17.833918 0 682600 -17.833919 -17.833919 0.068266069 0.14577176 0.057679029 0.0013474234 -17.833919 0 682700 -17.833919 -17.833919 -0.081458672 -0.22497401 -0.052757485 0.033355478 -17.833919 0 682800 -17.833919 -17.833919 -0.0073266045 -0.012530461 0.010651346 -0.020100699 -17.833919 0 682900 -17.833919 -17.833919 -0.013319351 -0.014827355 -0.010782659 -0.014348039 -17.833919 0 683000 -17.833919 -17.833919 -0.0017799211 -0.00062721944 -0.0052461852 0.00053364121 -17.833919 0 683100 -17.833919 -17.833919 8.9937118e-06 -0.00012237035 0.00021030846 -6.0956973e-05 -17.833919 0 683200 -17.833919 -17.833919 -0.00020541693 -0.00086235007 0.0016084306 -0.0013623313 -17.833919 0 683300 -17.833919 -17.833919 -8.8216505e-05 -0.00017502231 -0.00013273345 4.3106243e-05 -17.833919 0 683400 -17.833919 -17.833919 -8.9386146e-06 -1.3218156e-06 -1.0656715e-05 -1.4837313e-05 -17.833919 0 683500 -17.833919 -17.833919 2.3064475e-07 3.3115164e-07 1.3226145e-07 2.2852117e-07 -17.833919 0 683600 -17.833919 -17.833919 2.7638822e-07 3.0174553e-07 2.3112097e-07 2.9629816e-07 -17.833919 0 683664 -17.833919 -17.833919 8.7214432e-11 -2.1054053e-09 3.7266315e-09 -1.3595829e-09 -17.833919 0 Loop time of 3.91246 on 1 procs for 1279 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 = -17.8338345383 -17.8339194042 -17.8339194042 Force two-norm initial, final = 0.0500934 2.62223e-11 Force max component initial, final = 0.0470179 1.58381e-11 Final line search alpha, max atom move = 1 1.58381e-11 Iterations, force evaluations = 1279 2551 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6876 | 3.6876 | 3.6876 | 0.0 | 94.25 Neigh | 0.0065186 | 0.0065186 | 0.0065186 | 0.0 | 0.17 Comm | 0.043914 | 0.043914 | 0.043914 | 0.0 | 1.12 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.03 Other | | 0.1728 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683664 -17.832283 -17.832283 1.912406 -0.95160414 1.318574 5.3702483 -17.832283 0 683700 -17.832305 -17.832305 0.099600406 0.014580302 0.080503166 0.20371775 -17.832305 0 683800 -17.832305 -17.832305 0.061587204 0.10278541 0.079879624 0.0020965824 -17.832305 0 683900 -17.832306 -17.832306 0.040592632 0.075406565 0.031426607 0.014944724 -17.832306 0 684000 -17.832306 -17.832306 0.070632852 0.10132727 0.049217516 0.06135377 -17.832306 0 684100 -17.832306 -17.832306 -0.011978885 -0.023644686 -0.022583354 0.010291384 -17.832306 0 684137 -17.832306 -17.832306 7.1719151e-06 5.7727263e-05 7.457037e-05 -0.00011078189 -17.832306 0 Loop time of 1.12686 on 1 procs for 473 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 = -17.8322828908 -17.8323063849 -17.8323063849 Force two-norm initial, final = 0.0242089 1.09169e-06 Force max component initial, final = 0.0228239 4.70832e-07 Final line search alpha, max atom move = 1 4.70832e-07 Iterations, force evaluations = 473 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0786 | 1.0786 | 1.0786 | 0.0 | 95.72 Neigh | 0.0026402 | 0.0026402 | 0.0026402 | 0.0 | 0.23 Comm | 0.010628 | 0.010628 | 0.010628 | 0.0 | 0.94 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.04 Other | | 0.03442 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 684137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684137 -17.832336 -17.832336 -0.82621063 -0.41575956 -0.74462849 -1.3182438 -17.832336 0 684200 -17.832337 -17.832337 0.0003573738 -0.0071559579 0.0034279156 0.0048001637 -17.832337 0 684280 -17.832337 -17.832337 4.3287506e-05 -1.4735109e-06 -5.2555766e-05 0.00018389179 -17.832337 0 Loop time of 0.575139 on 1 procs for 143 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 = -17.8323364991 -17.8323371042 -17.8323371042 Force two-norm initial, final = 0.00669093 2.37461e-06 Force max component initial, final = 0.0056031 7.81611e-07 Final line search alpha, max atom move = 1 7.81611e-07 Iterations, force evaluations = 143 286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5436 | 0.5436 | 0.5436 | 0.0 | 94.52 Neigh | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.12 Comm | 0.0034919 | 0.0034919 | 0.0034919 | 0.0 | 0.61 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.03 Other | | 0.02718 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684280 -17.833889 -17.833889 -1.966437 1.0839123 -1.3150592 -5.6681642 -17.833889 0 684300 -17.83391 -17.83391 -0.078291671 -0.13221038 -0.12271779 0.02005315 -17.83391 0 684400 -17.833912 -17.833912 -0.070686309 -0.06703814 -0.012571081 -0.13244971 -17.833912 0 684500 -17.833913 -17.833913 -0.033657944 -0.054816179 -0.083313297 0.037155643 -17.833913 0 684600 -17.833913 -17.833913 0.0076387763 0.018856768 -0.04966658 0.053726141 -17.833913 0 684700 -17.833913 -17.833913 0.005787455 0.0056553424 0.0051037242 0.0066032986 -17.833913 0 684800 -17.833913 -17.833913 -1.6562189e-05 5.1169262e-05 -4.0475688e-05 -6.0380141e-05 -17.833913 0 684900 -17.833913 -17.833913 5.1665945e-06 3.0926973e-06 8.1044363e-06 4.30265e-06 -17.833913 0 684986 -17.833913 -17.833913 7.3589154e-10 -1.8027044e-08 9.0842419e-09 1.1150477e-08 -17.833913 0 Loop time of 2.63976 on 1 procs for 706 steps with 116 atoms 53.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8338891647 -17.8339128091 -17.8339128091 Force two-norm initial, final = 0.0255516 4.95691e-09 Force max component initial, final = 0.0240915 1.06501e-09 Final line search alpha, max atom move = 0.5 5.32503e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5037 | 2.5037 | 2.5037 | 0.0 | 94.84 Neigh | 0.019798 | 0.019798 | 0.019798 | 0.0 | 0.75 Comm | 0.033234 | 0.033234 | 0.033234 | 0.0 | 1.26 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.03 Other | | 0.08218 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 684986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684986 -17.836932 -17.836932 -3.7705679 1.7173736 -2.2416527 -10.787425 -17.836932 0 685000 -17.837004 -17.837004 0.53906768 0.19311565 1.1303351 0.29375228 -17.837004 0 685100 -17.83702 -17.83702 -0.033208628 -0.0020158977 -0.059873599 -0.037736386 -17.83702 0 685200 -17.83702 -17.83702 -0.013783278 -0.035462343 0.0087534633 -0.014640954 -17.83702 0 685300 -17.83702 -17.83702 -0.021678557 -0.031200714 -0.029276573 -0.0045583847 -17.83702 0 685400 -17.83702 -17.83702 -0.0057656389 0.00017417518 -0.0064155438 -0.011055548 -17.83702 0 685500 -17.83702 -17.83702 -0.00027607607 -0.00032038425 -0.00050873899 8.9503007e-07 -17.83702 0 685600 -17.83702 -17.83702 -4.2878505e-05 -8.0809924e-06 -3.7311417e-05 -8.3243105e-05 -17.83702 0 685697 -17.83702 -17.83702 -5.9002268e-10 -9.9009808e-08 -7.718663e-07 8.6910604e-07 -17.83702 0 Loop time of 2.14215 on 1 procs for 711 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8369319144 -17.8370200488 -17.8370200488 Force two-norm initial, final = 0.0481532 7.40262e-09 Force max component initial, final = 0.0458469 3.69373e-09 Final line search alpha, max atom move = 0.5 1.84687e-09 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0461 | 2.0461 | 2.0461 | 0.0 | 95.52 Neigh | 0.004492 | 0.004492 | 0.004492 | 0.0 | 0.21 Comm | 0.033832 | 0.033832 | 0.033832 | 0.0 | 1.58 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.03 Other | | 0.05687 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 685697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685697 -17.841412 -17.841412 -5.0563186 3.2079093 -3.0384368 -15.338428 -17.841412 0 685700 -17.841423 -17.841423 1.3740116 -4.0704891 1.9199446 6.2725791 -17.841423 0 685800 -17.841591 -17.841591 0.017115033 0.0072097266 0.031692408 0.012442963 -17.841591 0 685900 -17.841592 -17.841592 0.005479342 0.051279753 -0.038096725 0.0032549979 -17.841592 0 686000 -17.841592 -17.841592 -0.0092075063 -0.01844464 -0.00045664191 -0.0087212369 -17.841592 0 686100 -17.841592 -17.841592 0.00024123704 0.00036849748 0.00040633571 -5.1122065e-05 -17.841592 0 686190 -17.841592 -17.841592 -0.00017186253 -0.00010287157 -0.00012947979 -0.00028323624 -17.841592 0 Loop time of 1.65207 on 1 procs for 493 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 = -17.8414117678 -17.8415916589 -17.8415916589 Force two-norm initial, final = 0.068914 1.46992e-06 Force max component initial, final = 0.0651795 1.20363e-06 Final line search alpha, max atom move = 1 1.20363e-06 Iterations, force evaluations = 493 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5264 | 1.5264 | 1.5264 | 0.0 | 92.39 Neigh | 0.02917 | 0.02917 | 0.02917 | 0.0 | 1.77 Comm | 0.013168 | 0.013168 | 0.013168 | 0.0 | 0.80 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.03 Other | | 0.08272 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 686190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686190 -17.847228 -17.847228 -5.7406589 5.5393681 -4.4577792 -18.303566 -17.847228 0 686200 -17.847425 -17.847425 -3.9430657 -0.20149969 -13.632802 2.0051044 -17.847425 0 686300 -17.847504 -17.847504 -0.026938855 0.0062591116 -0.056045155 -0.03103052 -17.847504 0 686400 -17.847504 -17.847504 -0.0025169558 0.0044300237 -0.012257682 0.00027679082 -17.847504 0 686500 -17.847504 -17.847504 -0.0045508253 -0.0066498254 -0.0081843761 0.0011817258 -17.847504 0 686600 -17.847504 -17.847504 0.00068498297 -0.0030965456 0.0048130707 0.00033842382 -17.847504 0 686700 -17.847504 -17.847504 -0.00010443815 -0.00012891574 -8.0085626e-05 -0.00010431307 -17.847504 0 686782 -17.847504 -17.847504 0.00029702736 0.00046986967 0.0001410185 0.00028019392 -17.847504 0 Loop time of 2.64188 on 1 procs for 592 steps with 116 atoms 50.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8472276411 -17.8475042113 -17.8475042113 Force two-norm initial, final = 0.0848017 2.40549e-06 Force max component initial, final = 0.0777656 1.99572e-06 Final line search alpha, max atom move = 1 1.99572e-06 Iterations, force evaluations = 592 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5049 | 2.5049 | 2.5049 | 0.0 | 94.81 Neigh | 0.012271 | 0.012271 | 0.012271 | 0.0 | 0.46 Comm | 0.016644 | 0.016644 | 0.016644 | 0.0 | 0.63 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.00 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.03 Other | | 0.1073 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 29 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686782 -17.854018 -17.854018 -7.8589759 4.9498324 -6.2525534 -22.274207 -17.854018 0 686800 -17.854362 -17.854362 0.5184664 5.1894397 3.5028797 -7.1369202 -17.854362 0 686900 -17.854411 -17.854411 -0.06820854 0.42516908 -0.42995537 -0.19983932 -17.854411 0 687000 -17.854416 -17.854416 0.21318026 0.033026672 0.49649095 0.11002314 -17.854416 0 687100 -17.854417 -17.854417 0.072513943 -0.16952043 0.24704023 0.14002203 -17.854417 0 687200 -17.85442 -17.85442 -0.03644909 0.025461199 -0.13434483 -0.0004636407 -17.85442 0 687300 -17.85442 -17.85442 -8.4332161e-05 0.00012363259 -0.00019081662 -0.00018581246 -17.85442 0 687342 -17.85442 -17.85442 -4.1593879e-05 -2.1919336e-05 -7.7119358e-05 -2.5742945e-05 -17.85442 0 Loop time of 2.02433 on 1 procs for 560 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 = -17.8540175355 -17.8544204598 -17.8544204598 Force two-norm initial, final = 0.102072 3.62174e-07 Force max component initial, final = 0.0946161 3.27507e-07 Final line search alpha, max atom move = 1 3.27507e-07 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8063 | 1.8063 | 1.8063 | 0.0 | 89.23 Neigh | 0.046876 | 0.046876 | 0.046876 | 0.0 | 2.32 Comm | 0.046806 | 0.046806 | 0.046806 | 0.0 | 2.31 Output | 0.019816 | 0.019816 | 0.019816 | 0.0 | 0.98 Modify | 0.01335 | 0.01335 | 0.01335 | 0.0 | 0.66 Other | | 0.09116 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 40 Dangerous builds = 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 : 687342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687342 -17.861383 -17.861383 -8.264874 5.9289866 -7.3193093 -23.404299 -17.861383 0 687400 -17.861801 -17.861801 -0.12592447 -0.079936732 -0.040096196 -0.25774048 -17.861801 0 687500 -17.861824 -17.861824 -0.18995494 -0.4087104 0.06952566 -0.23068008 -17.861824 0 687600 -17.861825 -17.861825 -0.010639527 -0.22120479 -0.044569072 0.23385528 -17.861825 0 687700 -17.861826 -17.861826 -0.10551212 -0.22823499 -0.041562876 -0.04673849 -17.861826 0 687800 -17.861826 -17.861826 -0.016194577 -0.021846623 -0.0097580229 -0.016979087 -17.861826 0 687900 -17.861826 -17.861826 0.014664186 0.0099487536 0.021797142 0.012246662 -17.861826 0 688000 -17.861826 -17.861826 -0.00071912311 0.0012546758 0.012634481 -0.016046526 -17.861826 0 688100 -17.861826 -17.861826 -0.00019016406 -0.0036854899 0.0039246564 -0.0008096587 -17.861826 0 688200 -17.861826 -17.861826 0.00018608123 -0.00031658992 4.8878741e-05 0.00082595485 -17.861826 0 688300 -17.861826 -17.861826 -0.00012689445 -0.00014630682 -0.00010004095 -0.0001343356 -17.861826 0 688400 -17.861826 -17.861826 -7.4053571e-06 -7.182429e-06 -7.4695322e-06 -7.5641102e-06 -17.861826 0 688431 -17.861826 -17.861826 1.1498934e-05 1.1418443e-05 1.2164293e-05 1.0914066e-05 -17.861826 0 Loop time of 3.04464 on 1 procs for 1089 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8613826715 -17.8618261038 -17.8618261038 Force two-norm initial, final = 0.108786 8.59073e-08 Force max component initial, final = 0.0993873 5.16464e-08 Final line search alpha, max atom move = 1 5.16464e-08 Iterations, force evaluations = 1089 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8915 | 2.8915 | 2.8915 | 0.0 | 94.97 Neigh | 0.015049 | 0.015049 | 0.015049 | 0.0 | 0.49 Comm | 0.026453 | 0.026453 | 0.026453 | 0.0 | 0.87 Output | 0.00020432 | 0.00020432 | 0.00020432 | 0.0 | 0.01 Modify | 0.0011249 | 0.0011249 | 0.0011249 | 0.0 | 0.04 Other | | 0.1103 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 688431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688431 -17.868266 -17.868266 -7.5767375 6.9490223 -8.1286839 -21.550551 -17.868266 0 688500 -17.868642 -17.868642 -0.69639882 -1.2210032 -0.38625003 -0.48194322 -17.868642 0 688600 -17.868651 -17.868651 -0.058212337 0.12904986 -0.4061477 0.10246083 -17.868651 0 688700 -17.868653 -17.868653 0.10543814 0.27096379 0.23693093 -0.1915803 -17.868653 0 688800 -17.868654 -17.868654 -0.012682366 -0.073862932 -0.06249323 0.098309064 -17.868654 0 688900 -17.868655 -17.868655 -0.024563686 -0.087573322 0.043245275 -0.02936301 -17.868655 0 689000 -17.868655 -17.868655 -0.031502694 -0.083418184 0.031750658 -0.042840557 -17.868655 0 689100 -17.868655 -17.868655 -0.011316472 -0.023604081 -0.018185968 0.0078406342 -17.868655 0 689200 -17.868655 -17.868655 -0.003239427 -0.0036242266 -0.001718372 -0.0043756825 -17.868655 0 689300 -17.868655 -17.868655 -0.0013000807 -0.0063669877 -0.0041279696 0.0065947154 -17.868655 0 689400 -17.868655 -17.868655 7.7052637e-05 0.00015545197 -7.2762009e-05 0.00014846795 -17.868655 0 689403 -17.868655 -17.868655 -6.2665589e-05 -0.00055840361 -0.00032922928 0.00069963612 -17.868655 0 Loop time of 3.53341 on 1 procs for 972 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 = -17.8682656372 -17.8686549314 -17.8686549314 Force two-norm initial, final = 0.103632 4.08309e-06 Force max component initial, final = 0.0914898 2.97036e-06 Final line search alpha, max atom move = 1 2.97036e-06 Iterations, force evaluations = 972 1941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3543 | 3.3543 | 3.3543 | 0.0 | 94.93 Neigh | 0.037466 | 0.037466 | 0.037466 | 0.0 | 1.06 Comm | 0.024585 | 0.024585 | 0.024585 | 0.0 | 0.70 Output | 0.00021076 | 0.00021076 | 0.00021076 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.03 Other | | 0.1158 | | | 3.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 32 Dangerous builds = 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 : 689403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689403 -17.873415 -17.873415 -5.8438794 6.8485141 -8.5578645 -15.822288 -17.873415 0 689500 -17.873621 -17.873621 0.33216708 0.54752257 0.15127821 0.29770046 -17.873621 0 689600 -17.873622 -17.873622 -0.010787553 0.024648931 0.055314047 -0.11232564 -17.873622 0 689700 -17.873623 -17.873623 0.0094081579 -0.0020513566 0.028333985 0.0019418457 -17.873623 0 689800 -17.873623 -17.873623 -0.00055264365 0.0094131382 -0.02341086 0.012339791 -17.873623 0 689900 -17.873623 -17.873623 0.00012269888 0.00038722459 0.00085605693 -0.00087518489 -17.873623 0 690000 -17.873623 -17.873623 0.00034069286 -0.0011821761 0.00075155942 0.0014526952 -17.873623 0 690100 -17.873623 -17.873623 -0.00040178607 0.00035513524 -0.00080916268 -0.00075133075 -17.873623 0 690189 -17.873623 -17.873623 1.8990465e-06 5.5737904e-06 5.1258147e-06 -5.0024656e-06 -17.873623 0 Loop time of 2.86284 on 1 procs for 786 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 = -17.8734145208 -17.873622733 -17.873622733 Force two-norm initial, final = 0.0827176 6.20658e-08 Force max component initial, final = 0.067153 2.36472e-08 Final line search alpha, max atom move = 1 2.36472e-08 Iterations, force evaluations = 786 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7373 | 2.7373 | 2.7373 | 0.0 | 95.62 Neigh | 0.01003 | 0.01003 | 0.01003 | 0.0 | 0.35 Comm | 0.019701 | 0.019701 | 0.019701 | 0.0 | 0.69 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.00 Modify | 0.00085425 | 0.00085425 | 0.00085425 | 0.0 | 0.03 Other | | 0.09479 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690189 -17.874995 -17.874995 -0.7314193 8.8067622 -7.2988913 -3.7021288 -17.874995 0 690200 -17.875013 -17.875013 0.81512566 -0.095683481 2.5440229 -0.0029624191 -17.875013 0 690300 -17.875016 -17.875016 -0.075213401 -0.16366035 -0.11110905 0.049129192 -17.875016 0 690400 -17.875016 -17.875016 -0.041593992 -0.08953108 -0.058044077 0.02279318 -17.875016 0 690500 -17.875016 -17.875016 -0.026605114 -0.080606579 0.030532599 -0.029741362 -17.875016 0 690600 -17.875016 -17.875016 0.027458215 0.030949967 0.031491239 0.019933439 -17.875016 0 690700 -17.875016 -17.875016 -0.0070382317 -0.0035559081 -0.0016649942 -0.015893793 -17.875016 0 690800 -17.875016 -17.875016 -0.00021086604 -0.0013393351 -0.0024081686 0.0031149057 -17.875016 0 690900 -17.875016 -17.875016 -3.1648531e-06 1.1162616e-05 1.4106975e-05 -3.4764151e-05 -17.875016 0 690953 -17.875016 -17.875016 1.0653332e-05 1.0491955e-05 2.8554507e-05 -7.0864642e-06 -17.875016 0 Loop time of 1.66661 on 1 procs for 764 steps with 116 atoms 86.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8749952128 -17.8750157916 -17.8750157916 Force two-norm initial, final = 0.0511492 4.62329e-07 Force max component initial, final = 0.0373708 1.21186e-07 Final line search alpha, max atom move = 0.5 6.05931e-08 Iterations, force evaluations = 764 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5741 | 1.5741 | 1.5741 | 0.0 | 94.45 Neigh | 0.014377 | 0.014377 | 0.014377 | 0.0 | 0.86 Comm | 0.01779 | 0.01779 | 0.01779 | 0.0 | 1.07 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.04 Other | | 0.05946 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 690953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690953 -17.871599 -17.871599 4.0712394 8.5394256 -7.1192924 10.793585 -17.871599 0 691000 -17.871688 -17.871688 -0.028596874 -0.14790069 -0.031982435 0.094092506 -17.871688 0 691100 -17.871691 -17.871691 -0.030133637 -0.031475354 -0.018100977 -0.04082458 -17.871691 0 691200 -17.871691 -17.871691 -0.0027459997 -0.0026775127 -0.00066129582 -0.0048991905 -17.871691 0 691300 -17.871691 -17.871691 0.0003718545 0.001061889 0.00045132375 -0.00039764927 -17.871691 0 691389 -17.871691 -17.871691 0.00015788944 -0.00068974989 3.6110631e-05 0.0011273076 -17.871691 0 Loop time of 1.58774 on 1 procs for 436 steps with 116 atoms 54.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8715985887 -17.8716907313 -17.8716907313 Force two-norm initial, final = 0.0663538 5.61522e-06 Force max component initial, final = 0.0458006 4.7834e-06 Final line search alpha, max atom move = 1 4.7834e-06 Iterations, force evaluations = 436 869 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4972 | 1.4972 | 1.4972 | 0.0 | 94.30 Neigh | 0.0047824 | 0.0047824 | 0.0047824 | 0.0 | 0.30 Comm | 0.026982 | 0.026982 | 0.026982 | 0.0 | 1.70 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.03 Other | | 0.05826 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 691389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691389 -17.863096 -17.863096 10.063609 7.9355425 -5.6356932 27.890977 -17.863096 0 691400 -17.863495 -17.863495 -5.0430092 -6.2742117 -14.490091 5.6352756 -17.863495 0 691500 -17.863656 -17.863656 0.041431219 0.10694996 -0.19771196 0.21505566 -17.863656 0 691600 -17.863658 -17.863658 0.0059922831 -0.018053408 0.026156735 0.0098735224 -17.863658 0 691700 -17.863658 -17.863658 0.046200984 0.026509355 0.047723659 0.064369939 -17.863658 0 691800 -17.863658 -17.863658 -0.015488896 -0.014658083 0.010099483 -0.041908088 -17.863658 0 691900 -17.863658 -17.863658 -0.011297987 -0.018663066 -0.015466981 0.00023608642 -17.863658 0 692000 -17.863658 -17.863658 -0.0002300423 0.00043648956 0.0025630517 -0.0036896681 -17.863658 0 692100 -17.863658 -17.863658 -0.0011070405 -0.0026800206 -0.0007091597 6.8058895e-05 -17.863658 0 692122 -17.863658 -17.863658 0.00053309418 -0.00070230413 0.00065928356 0.0016423031 -17.863658 0 Loop time of 3.0783 on 1 procs for 733 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 = -17.8630955225 -17.8636577004 -17.8636577004 Force two-norm initial, final = 0.127452 8.17212e-06 Force max component initial, final = 0.118364 6.96921e-06 Final line search alpha, max atom move = 1 6.96921e-06 Iterations, force evaluations = 733 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9274 | 2.9274 | 2.9274 | 0.0 | 95.10 Neigh | 0.036769 | 0.036769 | 0.036769 | 0.0 | 1.19 Comm | 0.034808 | 0.034808 | 0.034808 | 0.0 | 1.13 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00076771 | 0.00076771 | 0.00076771 | 0.0 | 0.02 Other | | 0.07836 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692122 -17.85102 -17.85102 14.112512 4.8746948 -3.7203797 41.183222 -17.85102 0 692200 -17.852165 -17.852165 0.11231704 0.12593149 0.097775659 0.11324398 -17.852165 0 692300 -17.852188 -17.852188 -0.014927794 -0.0050729438 0.048562816 -0.088273255 -17.852188 0 692400 -17.852188 -17.852188 -0.019229662 -0.024160371 -0.028813748 -0.0047148669 -17.852188 0 692500 -17.852188 -17.852188 -0.0073319529 -0.0055801725 -0.019186545 0.0027708589 -17.852188 0 692600 -17.852188 -17.852188 0.0021947196 -0.0011120378 0.005076969 0.0026192275 -17.852188 0 692635 -17.852188 -17.852188 0.00014782239 0.00021310318 0.00010142683 0.00012893716 -17.852188 0 Loop time of 2.09531 on 1 procs for 513 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8510199223 -17.852187786 -17.852187786 Force two-norm initial, final = 0.180049 1.41332e-06 Force max component initial, final = 0.174829 9.05089e-07 Final line search alpha, max atom move = 1 9.05089e-07 Iterations, force evaluations = 513 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9644 | 1.9644 | 1.9644 | 0.0 | 93.75 Neigh | 0.014736 | 0.014736 | 0.014736 | 0.0 | 0.70 Comm | 0.041785 | 0.041785 | 0.041785 | 0.0 | 1.99 Output | 0.00010276 | 0.00010276 | 0.00010276 | 0.0 | 0.00 Modify | 0.00060272 | 0.00060272 | 0.00060272 | 0.0 | 0.03 Other | | 0.07372 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 692635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692635 -17.83723 -17.83723 17.326008 2.7634373 -1.9748583 51.189445 -17.83723 0 692700 -17.838836 -17.838836 -0.64441723 -0.98186844 -0.47842892 -0.47295432 -17.838836 0 692800 -17.838903 -17.838903 -0.22090585 -0.035795856 -0.47688365 -0.15003803 -17.838903 0 692900 -17.838904 -17.838904 -0.06960857 -0.008610115 -0.01961217 -0.18060342 -17.838904 0 693000 -17.838904 -17.838904 -0.096977166 0.0017541743 -0.2411499 -0.051535776 -17.838904 0 693100 -17.838905 -17.838905 0.015335917 0.0081351066 0.018565729 0.019306917 -17.838905 0 693200 -17.838905 -17.838905 0.00026603696 0.0020721259 -2.4493602e-05 -0.0012495214 -17.838905 0 693300 -17.838905 -17.838905 -0.00014952981 -0.00021228231 -8.0063272e-05 -0.00015624385 -17.838905 0 693386 -17.838905 -17.838905 -2.5021307e-06 9.4167166e-06 1.1875813e-05 -2.8798921e-05 -17.838905 0 Loop time of 2.25283 on 1 procs for 751 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8372296085 -17.8389046527 -17.8389046527 Force two-norm initial, final = 0.221748 1.47833e-07 Force max component initial, final = 0.217396 1.22294e-07 Final line search alpha, max atom move = 1 1.22294e-07 Iterations, force evaluations = 751 1499 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1072 | 2.1072 | 2.1072 | 0.0 | 93.53 Neigh | 0.051277 | 0.051277 | 0.051277 | 0.0 | 2.28 Comm | 0.020795 | 0.020795 | 0.020795 | 0.0 | 0.92 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00084996 | 0.00084996 | 0.00084996 | 0.0 | 0.04 Other | | 0.07263 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 693386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693386 -17.823469 -17.823469 19.216471 2.7543281 -0.010769989 54.905855 -17.823469 0 693400 -17.824976 -17.824976 1.2877079 1.3397884 1.29003 1.2333053 -17.824976 0 693500 -17.825323 -17.825323 -0.01843943 0.0077559996 0.0038751317 -0.06694942 -17.825323 0 693600 -17.825332 -17.825332 0.015834181 0.023328025 0.02274297 0.0014315483 -17.825332 0 693700 -17.825332 -17.825332 0.034513699 0.028427222 0.030188552 0.044925322 -17.825332 0 693800 -17.825332 -17.825332 -0.0020931179 -0.0051104045 0.0011203004 -0.0022892497 -17.825332 0 693900 -17.825332 -17.825332 -3.3218049e-05 -4.4958566e-05 -2.5334706e-05 -2.9360877e-05 -17.825332 0 693950 -17.825332 -17.825332 -2.9840598e-05 -8.5691923e-06 -4.3722351e-05 -3.7230252e-05 -17.825332 0 Loop time of 1.84241 on 1 procs for 564 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 = -17.8234685161 -17.8253319527 -17.8253319527 Force two-norm initial, final = 0.237622 3.41503e-07 Force max component initial, final = 0.2333 1.85881e-07 Final line search alpha, max atom move = 1 1.85881e-07 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7386 | 1.7386 | 1.7386 | 0.0 | 94.37 Neigh | 0.040406 | 0.040406 | 0.040406 | 0.0 | 2.19 Comm | 0.015975 | 0.015975 | 0.015975 | 0.0 | 0.87 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.00061297 | 0.00061297 | 0.00061297 | 0.0 | 0.03 Other | | 0.04665 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 693950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693950 -17.810708 -17.810708 18.103004 0.76370929 -0.021109768 53.566412 -17.810708 0 694000 -17.812382 -17.812382 -0.18299171 -0.18844726 -0.63541665 0.27488878 -17.812382 0 694100 -17.812451 -17.812451 -0.011500564 -0.00076788407 -0.037959609 0.0042258015 -17.812451 0 694200 -17.812451 -17.812451 -0.025964876 -0.054533193 -0.030213037 0.006851602 -17.812451 0 694300 -17.812452 -17.812452 -0.040520282 -0.033929077 -0.00043047275 -0.087201296 -17.812452 0 694400 -17.812452 -17.812452 0.050682614 0.037834463 0.0055809076 0.10863247 -17.812452 0 694500 -17.812452 -17.812452 -0.012672903 -0.0042432725 -0.033768499 -6.9373195e-06 -17.812452 0 694600 -17.812452 -17.812452 4.3762145e-05 4.0698419e-05 4.107422e-05 4.9513797e-05 -17.812452 0 694656 -17.812452 -17.812452 4.0912688e-10 -1.1550188e-08 6.5005678e-09 6.2770012e-09 -17.812452 0 Loop time of 2.08149 on 1 procs for 706 steps with 116 atoms 70.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8107082263 -17.8124520253 -17.8124520253 Force two-norm initial, final = 0.231575 4.66772e-09 Force max component initial, final = 0.227743 1.08973e-09 Final line search alpha, max atom move = 0.5 5.44863e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9169 | 1.9169 | 1.9169 | 0.0 | 92.09 Neigh | 0.055109 | 0.055109 | 0.055109 | 0.0 | 2.65 Comm | 0.019174 | 0.019174 | 0.019174 | 0.0 | 0.92 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.03 Other | | 0.08942 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 70 Dangerous builds = 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 : 694656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 694656 -17.799453 -17.799453 15.6882 -2.1205474 0.04995157 49.135195 -17.799453 0 694700 -17.800831 -17.800831 0.26010413 0.27114687 0.2254318 0.28373372 -17.800831 0 694800 -17.800913 -17.800913 0.14024311 0.27990902 0.23836036 -0.097540037 -17.800913 0 694900 -17.800914 -17.800914 0.13242014 0.059888794 0.30146589 0.035905741 -17.800914 0 695000 -17.800914 -17.800914 0.0028694613 -0.11636517 0.19535357 -0.070380011 -17.800914 0 695100 -17.800915 -17.800915 0.065038724 0.060982517 0.085453372 0.048680281 -17.800915 0 695200 -17.800915 -17.800915 -0.00022617607 0.00057371661 0.00015109983 -0.0014033446 -17.800915 0 695233 -17.800915 -17.800915 -0.00048893701 -0.00072430871 -0.00055604073 -0.00018646158 -17.800915 0 Loop time of 1.9561 on 1 procs for 577 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 = -17.7994534976 -17.8009147075 -17.8009147075 Force two-norm initial, final = 0.212612 5.0238e-06 Force max component initial, final = 0.20903 3.08329e-06 Final line search alpha, max atom move = 1 3.08329e-06 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7914 | 1.7914 | 1.7914 | 0.0 | 91.58 Neigh | 0.021283 | 0.021283 | 0.021283 | 0.0 | 1.09 Comm | 0.047203 | 0.047203 | 0.047203 | 0.0 | 2.41 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.03 Other | | 0.09546 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 52 Dangerous builds = 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 : 695233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695233 -17.798631 -17.798631 2.8575563 0.68595428 -1.0002928 8.8870073 -17.798631 0 695300 -17.798683 -17.798683 -0.14438335 -0.17446778 -0.1563001 -0.10238216 -17.798683 0 695400 -17.798683 -17.798683 0.0023110582 0.089904127 -0.0090250143 -0.073945938 -17.798683 0 695500 -17.798684 -17.798684 0.034947755 0.039484575 0.024426844 0.040931846 -17.798684 0 695600 -17.798684 -17.798684 -0.0081902089 -0.0020933583 -0.010172511 -0.012304757 -17.798684 0 695700 -17.798684 -17.798684 -0.0048786864 -0.021708953 -0.00052959012 0.0076024842 -17.798684 0 695797 -17.798684 -17.798684 0.00010126537 0.00071486097 -0.00026753292 -0.00014353194 -17.798684 0 Loop time of 1.33616 on 1 procs for 564 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 = -17.7986306998 -17.7986837687 -17.7986837687 Force two-norm initial, final = 0.0387683 3.40858e-06 Force max component initial, final = 0.037827 3.04307e-06 Final line search alpha, max atom move = 1 3.04307e-06 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2247 | 1.2247 | 1.2247 | 0.0 | 91.66 Neigh | 0.0037084 | 0.0037084 | 0.0037084 | 0.0 | 0.28 Comm | 0.013449 | 0.013449 | 0.013449 | 0.0 | 1.01 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.05 Other | | 0.09359 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 695797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695797 -17.787426 -17.787426 14.165784 -1.9248632 0.22562433 44.19659 -17.787426 0 695800 -17.787508 -17.787508 7.881532 4.647093 3.9108725 15.08663 -17.787508 0 695900 -17.788589 -17.788589 2.046875 1.0791965 1.9002662 3.1611622 -17.788589 0 696000 -17.788604 -17.788604 0.07069691 0.30313848 0.030884013 -0.12193176 -17.788604 0 696100 -17.788604 -17.788604 0.0058056208 0.015234744 0.013221094 -0.011038975 -17.788604 0 696200 -17.788604 -17.788604 -0.0072011213 -0.02300881 -0.011462965 0.012868412 -17.788604 0 696300 -17.788604 -17.788604 0.00040685782 0.00085846349 0.00029963554 6.2474428e-05 -17.788604 0 696333 -17.788604 -17.788604 4.929995e-06 -5.4532882e-05 3.2565506e-05 3.6757361e-05 -17.788604 0 Loop time of 1.6008 on 1 procs for 536 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 = -17.7874264608 -17.7886041395 -17.7886041395 Force two-norm initial, final = 0.191265 5.60146e-07 Force max component initial, final = 0.18814 2.32273e-07 Final line search alpha, max atom move = 1 2.32273e-07 Iterations, force evaluations = 536 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4544 | 1.4544 | 1.4544 | 0.0 | 90.86 Neigh | 0.042586 | 0.042586 | 0.042586 | 0.0 | 2.66 Comm | 0.045098 | 0.045098 | 0.045098 | 0.0 | 2.82 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.04 Other | | 0.05793 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 696333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696333 -17.779205 -17.779205 11.262482 -2.8893177 -0.14721653 36.82398 -17.779205 0 696400 -17.780029 -17.780029 -1.0358587 -1.4734861 1.6183757 -3.2524656 -17.780029 0 696500 -17.780051 -17.780051 0.0026672331 -0.006627134 0.0053318036 0.0092970297 -17.780051 0 696600 -17.780051 -17.780051 -0.02355525 -0.038078653 -0.10110052 0.068513425 -17.780051 0 696700 -17.780051 -17.780051 0.012065046 -0.010098496 0.036324546 0.0099690882 -17.780051 0 696800 -17.780051 -17.780051 0.0026035156 0.0076919121 0.0041767741 -0.0040581395 -17.780051 0 696900 -17.780051 -17.780051 0.0041095323 0.0040099044 0.0052690592 0.0030496334 -17.780051 0 697000 -17.780051 -17.780051 0.0010918919 0.00082521702 -2.1825495e-05 0.0024722841 -17.780051 0 697100 -17.780051 -17.780051 -0.00015303958 -0.00092046348 -4.8654037e-05 0.00050999877 -17.780051 0 697200 -17.780051 -17.780051 4.7945273e-06 7.5724483e-05 -1.1671572e-05 -4.966933e-05 -17.780051 0 697277 -17.780051 -17.780051 2.7667868e-06 1.7037437e-06 1.7561508e-06 4.8404658e-06 -17.780051 0 Loop time of 2.62787 on 1 procs for 944 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 = -17.779204911 -17.7800512371 -17.7800512371 Force two-norm initial, final = 0.159813 3.06049e-08 Force max component initial, final = 0.156835 2.06154e-08 Final line search alpha, max atom move = 1 2.06154e-08 Iterations, force evaluations = 944 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4738 | 2.4738 | 2.4738 | 0.0 | 94.14 Neigh | 0.014745 | 0.014745 | 0.014745 | 0.0 | 0.56 Comm | 0.04469 | 0.04469 | 0.04469 | 0.0 | 1.70 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.04 Other | | 0.09332 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 697277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697277 -17.772414 -17.772414 9.9142735 -2.1823793 0.27963195 31.645568 -17.772414 0 697300 -17.772949 -17.772949 -1.143269 -1.7841486 -1.3174632 -0.32819513 -17.772949 0 697400 -17.773024 -17.773024 -0.13463619 -0.16181455 -0.21578083 -0.026313206 -17.773024 0 697500 -17.773025 -17.773025 -0.042801845 -0.060497481 -0.029077247 -0.038830807 -17.773025 0 697600 -17.773025 -17.773025 -0.094391018 -0.048853174 -0.20209407 -0.032225809 -17.773025 0 697700 -17.773027 -17.773027 0.00026600757 -0.00091566274 0.0039285429 -0.0022148574 -17.773027 0 697800 -17.773027 -17.773027 -6.6415122e-05 0.00084114578 2.7348394e-05 -0.0010677395 -17.773027 0 697900 -17.773027 -17.773027 -0.00035992751 0.00019618627 -0.0011381938 -0.00013777499 -17.773027 0 697908 -17.773027 -17.773027 -6.4402454e-05 1.7959051e-05 -0.00015279436 -5.837205e-05 -17.773027 0 Loop time of 1.6901 on 1 procs for 631 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 = -17.7724135292 -17.7730269327 -17.7730269327 Force two-norm initial, final = 0.137176 7.32144e-07 Force max component initial, final = 0.134836 6.51249e-07 Final line search alpha, max atom move = 1 6.51249e-07 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5581 | 1.5581 | 1.5581 | 0.0 | 92.19 Neigh | 0.054658 | 0.054658 | 0.054658 | 0.0 | 3.23 Comm | 0.027571 | 0.027571 | 0.027571 | 0.0 | 1.63 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00073218 | 0.00073218 | 0.00073218 | 0.0 | 0.04 Other | | 0.04885 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 697908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697908 -17.767023 -17.767023 7.8873076 -1.9610698 0.24663175 25.376361 -17.767023 0 698000 -17.76742 -17.76742 0.0024229965 -0.52400128 -0.35227827 0.88354854 -17.76742 0 698100 -17.767423 -17.767423 0.015491245 0.027830078 0.018780523 -0.00013686669 -17.767423 0 698200 -17.767423 -17.767423 0.026310725 0.019559285 0.061172252 -0.0017993627 -17.767423 0 698300 -17.767423 -17.767423 -0.010714314 -0.0084966454 -0.010107372 -0.013538923 -17.767423 0 698400 -17.767423 -17.767423 -0.0033820429 -0.001670454 -0.00036961548 -0.0081060593 -17.767423 0 698500 -17.767423 -17.767423 -0.00041621568 0.00034382843 0.0014101949 -0.0030026704 -17.767423 0 698600 -17.767423 -17.767423 0.00033923122 0.0012983108 0.00099150518 -0.0012721223 -17.767423 0 698700 -17.767423 -17.767423 -1.2403802e-07 -2.2184933e-06 -9.1702179e-06 1.1016597e-05 -17.767423 0 698800 -17.767423 -17.767423 -3.5126319e-05 -1.2133362e-05 7.0017471e-06 -0.00010024734 -17.767423 0 698890 -17.767423 -17.767423 3.3604954e-07 5.1739675e-07 3.4334219e-07 1.4740967e-07 -17.767423 0 Loop time of 2.77479 on 1 procs for 982 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 = -17.7670231865 -17.7674226601 -17.7674226601 Force two-norm initial, final = 0.110078 2.96975e-09 Force max component initial, final = 0.108165 2.2061e-09 Final line search alpha, max atom move = 1 2.2061e-09 Iterations, force evaluations = 982 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6157 | 2.6157 | 2.6157 | 0.0 | 94.27 Neigh | 0.01223 | 0.01223 | 0.01223 | 0.0 | 0.44 Comm | 0.040772 | 0.040772 | 0.040772 | 0.0 | 1.47 Output | 0.00030351 | 0.00030351 | 0.00030351 | 0.0 | 0.01 Modify | 0.0012429 | 0.0012429 | 0.0012429 | 0.0 | 0.04 Other | | 0.1045 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 698890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698890 -17.762932 -17.762932 5.9617994 -1.6067508 0.19398227 19.298167 -17.762932 0 698900 -17.763099 -17.763099 0.96743601 -4.9192639 -2.3811757 10.202748 -17.763099 0 699000 -17.763166 -17.763166 -0.12316681 -0.20020206 -0.15814585 -0.011152525 -17.763166 0 699100 -17.763166 -17.763166 0.012773979 0.080938565 -0.036944734 -0.0056718928 -17.763166 0 699200 -17.763166 -17.763166 0.00030556315 0.022877727 -0.034588428 0.012627391 -17.763166 0 699300 -17.763166 -17.763166 0.010173822 0.013235091 0.016770209 0.00051616649 -17.763166 0 699400 -17.763166 -17.763166 0.0057009096 -0.00069868382 0.019428679 -0.0016272668 -17.763166 0 699482 -17.763166 -17.763166 6.5374414e-05 4.5968717e-05 7.7946198e-05 7.2208329e-05 -17.763166 0 Loop time of 1.79558 on 1 procs for 592 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 = -17.762931951 -17.7631663354 -17.7631663354 Force two-norm initial, final = 0.0837588 6.79499e-07 Force max component initial, final = 0.0822823 3.32414e-07 Final line search alpha, max atom move = 1 3.32414e-07 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6666 | 1.6666 | 1.6666 | 0.0 | 92.82 Neigh | 0.0080917 | 0.0080917 | 0.0080917 | 0.0 | 0.45 Comm | 0.029045 | 0.029045 | 0.029045 | 0.0 | 1.62 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00078869 | 0.00078869 | 0.00078869 | 0.0 | 0.04 Other | | 0.09094 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 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 : 699482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699482 -17.760079 -17.760079 4.1346526 -1.1692123 0.13169877 13.441471 -17.760079 0 699500 -17.760176 -17.760176 -0.046068993 -0.0028230553 0.11312652 -0.24851045 -17.760176 0 699600 -17.760193 -17.760193 -0.077599531 -0.082946327 -0.042763455 -0.10708881 -17.760193 0 699700 -17.760194 -17.760194 0.054104534 0.048873524 -0.062350497 0.17579057 -17.760194 0 699800 -17.760194 -17.760194 0.052489989 0.083054684 -0.0092190593 0.083634341 -17.760194 0 699900 -17.760195 -17.760195 -0.01221595 0.00029091861 -0.027421283 -0.0095174855 -17.760195 0 700000 -17.760195 -17.760195 -0.0003922839 -0.00080909783 0.000471008 -0.00083876186 -17.760195 0 700100 -17.760195 -17.760195 -1.4445546e-06 -6.7058409e-07 -5.8691211e-06 2.2060415e-06 -17.760195 0 700188 -17.760195 -17.760195 -9.962939e-09 -3.3112711e-09 -2.2805956e-08 -3.7715896e-09 -17.760195 0 Loop time of 2.72187 on 1 procs for 706 steps with 116 atoms 55.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7600790181 -17.7601945258 -17.7601945258 Force two-norm initial, final = 0.0583617 1.30625e-08 Force max component initial, final = 0.0573246 2.71202e-09 Final line search alpha, max atom move = 0.5 1.35601e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5871 | 2.5871 | 2.5871 | 0.0 | 95.05 Neigh | 0.0092714 | 0.0092714 | 0.0092714 | 0.0 | 0.34 Comm | 0.019082 | 0.019082 | 0.019082 | 0.0 | 0.70 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00094676 | 0.00094676 | 0.00094676 | 0.0 | 0.03 Other | | 0.1053 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 700188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700188 -17.75842 -17.75842 2.3932203 -0.68638868 0.065417063 7.8006326 -17.75842 0 700200 -17.758451 -17.758451 -0.091278549 -0.066572227 -0.020312799 -0.18695062 -17.758451 0 700300 -17.758458 -17.758458 -0.024714118 -0.0079326646 -0.01296973 -0.053239959 -17.758458 0 700400 -17.758458 -17.758458 -0.023637267 -0.047187473 -0.038231043 0.014506716 -17.758458 0 700500 -17.758459 -17.758459 -0.038299277 -0.010628434 -0.13784312 0.033573723 -17.758459 0 700600 -17.758459 -17.758459 0.0043171246 0.013183183 -0.0028052319 0.0025734233 -17.758459 0 700700 -17.758459 -17.758459 0.0022013445 -0.0031831746 -0.013625264 0.023412473 -17.758459 0 700800 -17.758459 -17.758459 0.0005593102 8.2786203e-05 0.0010909601 0.00050418433 -17.758459 0 700900 -17.758459 -17.758459 -2.0055593e-06 -2.2894359e-06 5.8724265e-07 -4.3144847e-06 -17.758459 0 Loop time of 2.62135 on 1 procs for 712 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7584196558 -17.7584592185 -17.7584592185 Force two-norm initial, final = 0.0338742 4.44098e-07 Force max component initial, final = 0.0332735 1.03021e-07 Final line search alpha, max atom move = 0.5 5.15106e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4749 | 2.4749 | 2.4749 | 0.0 | 94.41 Neigh | 0.019302 | 0.019302 | 0.019302 | 0.0 | 0.74 Comm | 0.018302 | 0.018302 | 0.018302 | 0.0 | 0.70 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00089812 | 0.00089812 | 0.00089812 | 0.0 | 0.03 Other | | 0.1078 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 700900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 700900 -17.757927 -17.757927 0.7210099 -0.18752174 -0.0015692553 2.3521207 -17.757927 0 701000 -17.757931 -17.757931 0.025203845 0.052392854 -0.0024985938 0.025717275 -17.757931 0 701100 -17.757931 -17.757931 0.017575921 0.045739033 0.0059248285 0.0010639016 -17.757931 0 701200 -17.757931 -17.757931 0.00093563747 0.003299875 0.0054476391 -0.0059406017 -17.757931 0 701300 -17.757931 -17.757931 -0.0011085484 -0.0007041888 -0.001537435 -0.0010840214 -17.757931 0 701400 -17.757931 -17.757931 -0.00018724142 -0.00035573559 -0.0002488245 4.2835818e-05 -17.757931 0 701500 -17.757931 -17.757931 -1.1449956e-05 -0.0002341128 6.2018817e-05 0.00013774411 -17.757931 0 701522 -17.757931 -17.757931 -0.00033838747 -0.00045508492 -0.00048756495 -7.2512532e-05 -17.757931 0 Loop time of 1.78909 on 1 procs for 622 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 = -17.757927399 -17.7579310616 -17.7579310616 Force two-norm initial, final = 0.0102074 3.22657e-06 Force max component initial, final = 0.0100339 2.07997e-06 Final line search alpha, max atom move = 1 2.07997e-06 Iterations, force evaluations = 622 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7001 | 1.7001 | 1.7001 | 0.0 | 95.03 Neigh | 0.0014191 | 0.0014191 | 0.0014191 | 0.0 | 0.08 Comm | 0.032095 | 0.032095 | 0.032095 | 0.0 | 1.79 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.01 Modify | 0.00079799 | 0.00079799 | 0.00079799 | 0.0 | 0.04 Other | | 0.0545 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701522 -17.758595 -17.758595 -0.90030756 0.30283536 -0.068121548 -2.9356365 -17.758595 0 701600 -17.758601 -17.758601 -0.077814329 -0.07678413 -0.063185903 -0.093472953 -17.758601 0 701700 -17.758601 -17.758601 -0.035118316 -0.067869971 -0.013993394 -0.023491582 -17.758601 0 701800 -17.758601 -17.758601 -0.00029489872 -0.0016556671 -7.3096552e-05 0.00084406748 -17.758601 0 701900 -17.758601 -17.758601 0.00052765957 -0.0004721876 0.00071561569 0.0013395506 -17.758601 0 702000 -17.758601 -17.758601 2.7805701e-06 -2.1681593e-06 -9.594919e-06 2.0104789e-05 -17.758601 0 702100 -17.758601 -17.758601 1.8138466e-09 5.0222297e-09 -3.8354716e-09 4.2547816e-09 -17.758601 0 702141 -17.758601 -17.758601 3.9624541e-09 4.6021146e-09 3.6502567e-09 3.634991e-09 -17.758601 0 Loop time of 1.59933 on 1 procs for 619 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 = -17.7585949521 -17.7586007512 -17.7586007512 Force two-norm initial, final = 0.012769 3.83293e-11 Force max component initial, final = 0.0125236 1.9632e-11 Final line search alpha, max atom move = 1 1.9632e-11 Iterations, force evaluations = 619 1237 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5154 | 1.5154 | 1.5154 | 0.0 | 94.75 Neigh | 0.00081515 | 0.00081515 | 0.00081515 | 0.0 | 0.05 Comm | 0.01634 | 0.01634 | 0.01634 | 0.0 | 1.02 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.05 Other | | 0.06593 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702141 -17.760434 -17.760434 -2.4872525 0.76476604 -0.13150975 -8.0950139 -17.760434 0 702200 -17.760476 -17.760476 -0.11759615 -0.066148293 -0.34112209 0.054481947 -17.760476 0 702300 -17.760478 -17.760478 -0.1222818 -0.23068818 0.048032257 -0.18418947 -17.760478 0 702400 -17.760479 -17.760479 0.054065076 0.12674088 0.024957031 0.010497316 -17.760479 0 702500 -17.760479 -17.760479 0.068039422 0.04969723 -0.007188329 0.16160936 -17.760479 0 702600 -17.760479 -17.760479 0.020354389 -0.076612218 0.050905925 0.086769462 -17.760479 0 702700 -17.760479 -17.760479 -0.0024160408 -0.0023732038 -0.018502069 0.01362715 -17.760479 0 702800 -17.760479 -17.760479 -0.0026574872 -0.0050822001 -0.0073600845 0.004469823 -17.760479 0 702891 -17.760479 -17.760479 -0.00048854495 -0.00041258871 -0.00055056688 -0.00050247925 -17.760479 0 Loop time of 2.69241 on 1 procs for 750 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.760434385 -17.7604793774 -17.7604793774 Force two-norm initial, final = 0.0351768 3.65867e-06 Force max component initial, final = 0.0345323 2.34842e-06 Final line search alpha, max atom move = 1 2.34842e-06 Iterations, force evaluations = 750 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5706 | 2.5706 | 2.5706 | 0.0 | 95.48 Neigh | 0.004981 | 0.004981 | 0.004981 | 0.0 | 0.19 Comm | 0.020617 | 0.020617 | 0.020617 | 0.0 | 0.77 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.0010045 | 0.0010045 | 0.0010045 | 0.0 | 0.04 Other | | 0.09503 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 702891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702891 -17.763477 -17.763477 -4.0573517 1.1758371 -0.19216291 -13.155729 -17.763477 0 702900 -17.763561 -17.763561 3.0876563 0.54938791 4.6453763 4.0682047 -17.763561 0 703000 -17.763597 -17.763597 -0.2556567 -0.4425991 0.0095408019 -0.33391181 -17.763597 0 703100 -17.763597 -17.763597 -0.06563157 -0.010875971 -0.033906186 -0.15211255 -17.763597 0 703200 -17.763597 -17.763597 -0.045202509 -0.093088193 -0.05931863 0.016799295 -17.763597 0 703300 -17.763598 -17.763598 0.038989274 -0.029918797 0.053357596 0.093529023 -17.763598 0 703400 -17.763598 -17.763598 0.0034355169 -0.013893388 -0.0068028089 0.031002748 -17.763598 0 703500 -17.763598 -17.763598 0.0058969452 0.0036257194 0.0039505463 0.01011457 -17.763598 0 703582 -17.763598 -17.763598 0.00057318855 -8.2890144e-05 0.0010543156 0.00074814023 -17.763598 0 Loop time of 1.91692 on 1 procs for 691 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7634767596 -17.7635979526 -17.7635979526 Force two-norm initial, final = 0.057139 6.39433e-06 Force max component initial, final = 0.0561146 4.49637e-06 Final line search alpha, max atom move = 1 4.49637e-06 Iterations, force evaluations = 691 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8048 | 1.8048 | 1.8048 | 0.0 | 94.15 Neigh | 0.0078049 | 0.0078049 | 0.0078049 | 0.0 | 0.41 Comm | 0.044231 | 0.044231 | 0.044231 | 0.0 | 2.31 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00094724 | 0.00094724 | 0.00094724 | 0.0 | 0.05 Other | | 0.05894 | | | 3.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 Neighbor list builds = 20 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 703582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703582 -17.767771 -17.767771 -5.6214533 1.5155328 -0.24417286 -18.13572 -17.767771 0 703600 -17.76796 -17.76796 0.55758547 0.55615317 0.13165807 0.98494518 -17.76796 0 703700 -17.768005 -17.768005 -0.042793333 0.086457489 -0.34192448 0.127087 -17.768005 0 703800 -17.768006 -17.768006 -0.0012606768 -0.05607822 -0.010140552 0.062436742 -17.768006 0 703900 -17.768006 -17.768006 -0.0019316866 0.021609941 -0.010939262 -0.016465739 -17.768006 0 704000 -17.768006 -17.768006 -0.00075190021 0.0030953644 -0.014544184 0.0091931184 -17.768006 0 704100 -17.768006 -17.768006 -6.4451424e-05 0.00061268575 -0.000180212 -0.00062582803 -17.768006 0 704200 -17.768006 -17.768006 -0.00011617652 -0.00046958319 -0.00017597177 0.00029702539 -17.768006 0 704300 -17.768006 -17.768006 1.588534e-05 5.9674903e-06 3.1168875e-05 1.0519656e-05 -17.768006 0 704346 -17.768006 -17.768006 4.7302706e-06 0.00010053362 1.1278357e-05 -9.7621165e-05 -17.768006 0 Loop time of 2.20598 on 1 procs for 764 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 = -17.7677707561 -17.768005836 -17.768005836 Force two-norm initial, final = 0.0787247 6.00942e-07 Force max component initial, final = 0.0773426 4.28626e-07 Final line search alpha, max atom move = 1 4.28626e-07 Iterations, force evaluations = 764 1527 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0313 | 2.0313 | 2.0313 | 0.0 | 92.08 Neigh | 0.013439 | 0.013439 | 0.013439 | 0.0 | 0.61 Comm | 0.021204 | 0.021204 | 0.021204 | 0.0 | 0.96 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.02153 | 0.02153 | 0.02153 | 0.0 | 0.98 Other | | 0.1183 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704346 -17.773379 -17.773379 -7.1910865 1.7571816 -0.28743552 -23.043005 -17.773379 0 704400 -17.773746 -17.773746 -0.7240156 -0.65421372 -0.9022415 -0.61559159 -17.773746 0 704500 -17.773767 -17.773767 0.047096498 0.040999981 0.049793997 0.050495514 -17.773767 0 704600 -17.773767 -17.773767 -0.022234737 -0.079634277 -0.008202629 0.021132695 -17.773767 0 704700 -17.773767 -17.773767 -0.0002006642 -0.00020166019 -0.0004405024 4.017e-05 -17.773767 0 704800 -17.773767 -17.773767 -0.0079516293 -0.0073113544 -0.010265767 -0.0062777661 -17.773767 0 704900 -17.773767 -17.773767 0.0014724768 0.00088680296 0.0051972744 -0.001666647 -17.773767 0 705000 -17.773767 -17.773767 3.0570985e-05 5.4187488e-05 -0.00010537607 0.00014290153 -17.773767 0 705100 -17.773767 -17.773767 1.381676e-06 1.368246e-06 2.4848379e-06 2.9194418e-07 -17.773767 0 705200 -17.773767 -17.773767 4.3176507e-07 1.116583e-07 -1.0513542e-08 1.1941504e-06 -17.773767 0 705210 -17.773767 -17.773767 2.9070591e-07 4.7856625e-07 6.6851994e-07 -2.7496847e-07 -17.773767 0 Loop time of 2.65587 on 1 procs for 864 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7733794863 -17.7737671588 -17.7737671588 Force two-norm initial, final = 0.0999612 3.7492e-09 Force max component initial, final = 0.0982461 2.84949e-09 Final line search alpha, max atom move = 1 2.84949e-09 Iterations, force evaluations = 864 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4481 | 2.4481 | 2.4481 | 0.0 | 92.18 Neigh | 0.017162 | 0.017162 | 0.017162 | 0.0 | 0.65 Comm | 0.037741 | 0.037741 | 0.037741 | 0.0 | 1.42 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0011616 | 0.0011616 | 0.0011616 | 0.0 | 0.04 Other | | 0.1514 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 705210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705210 -17.780423 -17.780423 -8.0387046 2.8332073 -0.18676751 -26.762553 -17.780423 0 705300 -17.780969 -17.780969 -1.3796122 -2.3724048 -1.5712353 -0.19519641 -17.780969 0 705400 -17.780978 -17.780978 0.036299463 0.066007269 0.028006732 0.014884388 -17.780978 0 705500 -17.780978 -17.780978 0.061259136 0.035309033 0.099290602 0.049177772 -17.780978 0 705600 -17.780978 -17.780978 0.0041227098 0.0051729762 0.0050160107 0.0021791425 -17.780978 0 705700 -17.780978 -17.780978 0.0012392609 0.00013416411 0.00048311228 0.0031005062 -17.780978 0 705800 -17.780978 -17.780978 -3.3899053e-06 -3.6166406e-06 -4.3724343e-06 -2.1806411e-06 -17.780978 0 705900 -17.780978 -17.780978 -6.7439622e-08 -3.3330847e-07 5.0741167e-07 -3.7642206e-07 -17.780978 0 705915 -17.780978 -17.780978 -2.2770902e-08 -1.2980817e-07 -2.6416438e-09 6.4137105e-08 -17.780978 0 Loop time of 3.09661 on 1 procs for 705 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7804228357 -17.7809783649 -17.7809783649 Force two-norm initial, final = 0.116483 7.56482e-10 Force max component initial, final = 0.114069 5.53044e-10 Final line search alpha, max atom move = 0.5 2.76522e-10 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8704 | 2.8704 | 2.8704 | 0.0 | 92.70 Neigh | 0.018347 | 0.018347 | 0.018347 | 0.0 | 0.59 Comm | 0.08207 | 0.08207 | 0.08207 | 0.0 | 2.65 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010126 | 0.0010126 | 0.0010126 | 0.0 | 0.03 Other | | 0.1245 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 705915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705915 -17.788908 -17.788908 -10.339435 1.7718975 -0.30547797 -32.484725 -17.788908 0 706000 -17.789704 -17.789704 0.49928591 1.1091404 0.75082239 -0.36210508 -17.789704 0 706100 -17.789714 -17.789714 -0.012894022 0.012428252 -0.048428884 -0.0026814354 -17.789714 0 706200 -17.789714 -17.789714 -0.013828938 -0.019925762 -0.014611106 -0.0069499463 -17.789714 0 706300 -17.789714 -17.789714 -0.018803433 -0.031994072 -0.031568762 0.0071525363 -17.789714 0 706400 -17.789714 -17.789714 0.0122867 -0.0010502308 -0.0096622114 0.047572543 -17.789714 0 706500 -17.789714 -17.789714 0.031420652 0.03287419 0.035273727 0.026114038 -17.789714 0 706600 -17.789714 -17.789714 0.0045568408 0.017026206 0.024156443 -0.027512127 -17.789714 0 706700 -17.789714 -17.789714 0.0044342356 0.0084054154 0.0010950335 0.0038022581 -17.789714 0 706779 -17.789714 -17.789714 1.2820031e-05 1.9641055e-05 -1.6811378e-05 3.5630416e-05 -17.789714 0 Loop time of 3.90503 on 1 procs for 864 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7889083864 -17.7897144922 -17.7897144922 Force two-norm initial, final = 0.140689 3.01389e-07 Force max component initial, final = 0.138408 1.51812e-07 Final line search alpha, max atom move = 0.5 7.59059e-08 Iterations, force evaluations = 864 1725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6393 | 3.6393 | 3.6393 | 0.0 | 93.19 Neigh | 0.056722 | 0.056722 | 0.056722 | 0.0 | 1.45 Comm | 0.074359 | 0.074359 | 0.074359 | 0.0 | 1.90 Output | 0.00025773 | 0.00025773 | 0.00025773 | 0.0 | 0.01 Modify | 0.0015304 | 0.0015304 | 0.0015304 | 0.0 | 0.04 Other | | 0.1329 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 706779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706779 -17.798945 -17.798945 -11.12292 2.5513453 -0.17396785 -35.746137 -17.798945 0 706800 -17.799825 -17.799825 0.77309325 -0.95748503 1.9564183 1.3203465 -17.799825 0 706900 -17.799945 -17.799945 0.12519694 0.32760001 -1.0210246 1.0690155 -17.799945 0 707000 -17.799973 -17.799973 0.017732102 0.016160733 -0.03583426 0.072869834 -17.799973 0 707100 -17.799973 -17.799973 0.032365672 0.1308348 -0.041212143 0.0074743592 -17.799973 0 707200 -17.799973 -17.799973 -0.0026932257 -0.0029969351 0.0054574879 -0.01054023 -17.799973 0 707300 -17.799973 -17.799973 -0.002351006 -0.017020149 0.0088319649 0.0011351662 -17.799973 0 707400 -17.799973 -17.799973 -0.00076986428 -0.0041003548 -0.0019390286 0.0037297905 -17.799973 0 707500 -17.799973 -17.799973 0.00040443692 0.0010012429 -0.00038356066 0.00059562851 -17.799973 0 707600 -17.799973 -17.799973 -0.00032074061 0.0076276754 -0.0076734058 -0.00091649142 -17.799973 0 707700 -17.799973 -17.799973 -0.00020043631 -8.9190705e-05 -0.00030790682 -0.00020421141 -17.799973 0 707712 -17.799973 -17.799973 0.00017920633 0.0007602193 -0.00045397367 0.00023137337 -17.799973 0 Loop time of 3.9522 on 1 procs for 933 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 = -17.7989445266 -17.7999734372 -17.7999734372 Force two-norm initial, final = 0.155056 3.92063e-06 Force max component initial, final = 0.152236 3.23577e-06 Final line search alpha, max atom move = 1 3.23577e-06 Iterations, force evaluations = 933 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6666 | 3.6666 | 3.6666 | 0.0 | 92.77 Neigh | 0.061176 | 0.061176 | 0.061176 | 0.0 | 1.55 Comm | 0.049778 | 0.049778 | 0.049778 | 0.0 | 1.26 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.04 Other | | 0.1727 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 72 Dangerous builds = 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 : 707712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707712 -17.810529 -17.810529 -13.671811 0.49710246 0.074784041 -41.587321 -17.810529 0 707800 -17.81186 -17.81186 -5.9294241 -5.9828694 -3.3309962 -8.4744067 -17.81186 0 707900 -17.811879 -17.811879 0.087624082 0.18747755 -0.036450003 0.1118447 -17.811879 0 708000 -17.811879 -17.811879 0.05280911 -0.014831036 0.078281808 0.094976558 -17.811879 0 708100 -17.811879 -17.811879 -0.016154939 -0.013285242 -0.017870994 -0.017308582 -17.811879 0 708200 -17.811879 -17.811879 0.0036643633 0.0079942649 0.028679931 -0.025681106 -17.811879 0 708300 -17.811879 -17.811879 -0.0029863275 -0.0024442264 -0.0032643948 -0.0032503613 -17.811879 0 708400 -17.811879 -17.811879 1.9118779e-05 -1.6647591e-05 -0.00014756149 0.00022156542 -17.811879 0 708496 -17.811879 -17.811879 -3.0519072e-05 -0.00016716449 6.7248595e-05 8.358681e-06 -17.811879 0 Loop time of 2.05484 on 1 procs for 784 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 = -17.8105293211 -17.8118794535 -17.8118794535 Force two-norm initial, final = 0.179705 8.16654e-07 Force max component initial, final = 0.177026 7.11109e-07 Final line search alpha, max atom move = 1 7.11109e-07 Iterations, force evaluations = 784 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9216 | 1.9216 | 1.9216 | 0.0 | 93.51 Neigh | 0.030457 | 0.030457 | 0.030457 | 0.0 | 1.48 Comm | 0.023585 | 0.023585 | 0.023585 | 0.0 | 1.15 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.0010219 | 0.0010219 | 0.0010219 | 0.0 | 0.05 Other | | 0.078 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 708496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708496 -17.823645 -17.823645 -15.648277 -2.1709703 0.079891548 -44.853752 -17.823645 0 708500 -17.824129 -17.824129 -7.6504347 20.158857 19.752814 -62.862975 -17.824129 0 708600 -17.825228 -17.825228 -0.63301972 -0.70662682 0.49140145 -1.6838338 -17.825228 0 708700 -17.825249 -17.825249 -0.030571544 -0.10194934 0.025611427 -0.015376722 -17.825249 0 708800 -17.825249 -17.825249 -0.035268445 0.07779175 -0.17604074 -0.0075563467 -17.825249 0 708900 -17.825249 -17.825249 -0.046127312 0.0070536044 -0.062389043 -0.083046497 -17.825249 0 709000 -17.825249 -17.825249 -0.00040826552 0.012886631 -0.0018266213 -0.012284806 -17.825249 0 709100 -17.825249 -17.825249 0.003423568 0.0041654818 0.0043286862 0.001776536 -17.825249 0 709122 -17.825249 -17.825249 0.0011489365 0.00044427752 0.0015766774 0.0014258547 -17.825249 0 Loop time of 2.07263 on 1 procs for 626 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8236452274 -17.825249218 -17.825249218 Force two-norm initial, final = 0.194008 9.87851e-06 Force max component initial, final = 0.190822 6.70384e-06 Final line search alpha, max atom move = 1 6.70384e-06 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8651 | 1.8651 | 1.8651 | 0.0 | 89.99 Neigh | 0.043304 | 0.043304 | 0.043304 | 0.0 | 2.09 Comm | 0.080691 | 0.080691 | 0.080691 | 0.0 | 3.89 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.016634 | 0.016634 | 0.016634 | 0.0 | 0.80 Other | | 0.06669 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 709122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709122 -17.837819 -17.837819 -15.620525 -2.5184938 0.76217941 -45.105262 -17.837819 0 709200 -17.839468 -17.839468 -0.57846617 -0.54046514 -0.5549791 -0.63995428 -17.839468 0 709300 -17.839507 -17.839507 -0.01996096 -0.091286354 -0.056036087 0.087439561 -17.839507 0 709400 -17.839508 -17.839508 -0.033274426 -0.0040659621 -0.073735431 -0.022021886 -17.839508 0 709500 -17.839508 -17.839508 0.1912615 0.33514948 -0.073980307 0.31261532 -17.839508 0 709600 -17.839508 -17.839508 0.0096584524 0.010583223 0.012863585 0.005528549 -17.839508 0 709700 -17.839509 -17.839509 0.00082726117 -0.0010293748 0.0021889369 0.0013222214 -17.839509 0 709800 -17.839509 -17.839509 7.1205314e-07 9.9637207e-07 -1.5181728e-05 1.6321515e-05 -17.839509 0 709832 -17.839509 -17.839509 1.1105704e-08 -2.6516967e-07 5.4007142e-08 2.4447964e-07 -17.839509 0 Loop time of 1.89048 on 1 procs for 710 steps with 116 atoms 79.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8378192852 -17.8395085013 -17.8395085013 Force two-norm initial, final = 0.195283 2.38042e-08 Force max component initial, final = 0.191772 4.80374e-09 Final line search alpha, max atom move = 0.5 2.40187e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7686 | 1.7686 | 1.7686 | 0.0 | 93.55 Neigh | 0.021912 | 0.021912 | 0.021912 | 0.0 | 1.16 Comm | 0.02216 | 0.02216 | 0.02216 | 0.0 | 1.17 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.00098968 | 0.00098968 | 0.00098968 | 0.0 | 0.05 Other | | 0.07664 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 709832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709832 -17.852082 -17.852082 -15.027568 -2.8901422 1.2580693 -43.450631 -17.852082 0 709900 -17.853631 -17.853631 1.9184715 3.5661011 2.3826227 -0.19330949 -17.853631 0 710000 -17.853672 -17.853672 -0.46024209 -0.085616954 -0.32905789 -0.96605142 -17.853672 0 710100 -17.853673 -17.853673 -0.0023144177 0.017053206 0.0082747328 -0.032271192 -17.853673 0 710200 -17.853673 -17.853673 0.012903644 -0.0031466008 0.028749592 0.013107941 -17.853673 0 710300 -17.853673 -17.853673 -0.0057892654 -0.0084412771 -0.003165865 -0.0057606543 -17.853673 0 710400 -17.853673 -17.853673 0.00068055786 0.0033219538 -0.00066113986 -0.0006191404 -17.853673 0 710500 -17.853673 -17.853673 0.00054871992 0.00068000568 0.00024117322 0.00072498086 -17.853673 0 710547 -17.853673 -17.853673 -0.00015841323 1.9024403e-05 -0.00020189952 -0.00029236459 -17.853673 0 Loop time of 2.53712 on 1 procs for 715 steps with 116 atoms 58.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8520816491 -17.8536731871 -17.8536731871 Force two-norm initial, final = 0.188281 1.51474e-06 Force max component initial, final = 0.184626 1.2424e-06 Final line search alpha, max atom move = 1 1.2424e-06 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3293 | 2.3293 | 2.3293 | 0.0 | 91.81 Neigh | 0.058488 | 0.058488 | 0.058488 | 0.0 | 2.31 Comm | 0.022727 | 0.022727 | 0.022727 | 0.0 | 0.90 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0010586 | 0.0010586 | 0.0010586 | 0.0 | 0.04 Other | | 0.1253 | | | 4.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 710547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710547 -17.865042 -17.865042 -13.428107 -5.4817587 3.2210762 -38.023638 -17.865042 0 710600 -17.866192 -17.866192 -0.42395144 1.0392377 -0.56402572 -1.7470663 -17.866192 0 710700 -17.866259 -17.866259 0.29743885 0.60867684 0.55191944 -0.26827973 -17.866259 0 710800 -17.866264 -17.866264 0.39364749 0.20517229 -0.020073753 0.99584395 -17.866264 0 710900 -17.866266 -17.866266 -0.0073654674 0.0084090877 -0.084940768 0.054435278 -17.866266 0 711000 -17.866266 -17.866266 -0.04696139 0.011427125 -0.15037631 -0.0019349888 -17.866266 0 711100 -17.866266 -17.866266 -0.00042543374 -0.0053488538 0.0055091058 -0.0014365533 -17.866266 0 711200 -17.866266 -17.866266 0.00016841432 0.00031483703 0.00032693772 -0.00013653179 -17.866266 0 711226 -17.866266 -17.866266 -0.00019237116 -0.00036871177 -7.4263213e-05 -0.00013413851 -17.866266 0 Loop time of 2.23631 on 1 procs for 679 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8650420939 -17.8662662951 -17.8662662951 Force two-norm initial, final = 0.166554 1.78599e-06 Force max component initial, final = 0.161476 1.565e-06 Final line search alpha, max atom move = 1 1.565e-06 Iterations, force evaluations = 679 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1029 | 2.1029 | 2.1029 | 0.0 | 94.04 Neigh | 0.036186 | 0.036186 | 0.036186 | 0.0 | 1.62 Comm | 0.02284 | 0.02284 | 0.02284 | 0.0 | 1.02 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.05 Other | | 0.07296 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 711226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711226 -17.874858 -17.874858 -10.084666 -7.5224458 5.2000597 -27.931611 -17.874858 0 711300 -17.875542 -17.875542 -0.11989631 -0.092564185 -0.13169048 -0.13543427 -17.875542 0 711400 -17.875558 -17.875558 -0.19714314 -0.44490478 0.23118876 -0.37771339 -17.875558 0 711500 -17.875558 -17.875558 -0.0036784607 -0.011488583 -0.033030365 0.033483566 -17.875558 0 711600 -17.875558 -17.875558 -0.017788084 -0.015618371 -0.011384171 -0.02636171 -17.875558 0 711700 -17.875558 -17.875558 0.0036557039 0.0047613758 0.0032349219 0.002970814 -17.875558 0 711762 -17.875558 -17.875558 -6.5033584e-06 2.3518227e-05 7.8314794e-06 -5.0859782e-05 -17.875558 0 Loop time of 1.50003 on 1 procs for 536 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8748577369 -17.8755583405 -17.8755583405 Force two-norm initial, final = 0.126823 3.30453e-07 Force max component initial, final = 0.118563 2.15909e-07 Final line search alpha, max atom move = 1 2.15909e-07 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4083 | 1.4083 | 1.4083 | 0.0 | 93.88 Neigh | 0.025537 | 0.025537 | 0.025537 | 0.0 | 1.70 Comm | 0.017403 | 0.017403 | 0.017403 | 0.0 | 1.16 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.05 Other | | 0.04783 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 711762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711762 -17.879984 -17.879984 -5.2072964 -9.121764 7.4612451 -13.96137 -17.879984 0 711800 -17.880123 -17.880123 -0.4922451 0.75296657 -1.2882906 -0.94141123 -17.880123 0 711900 -17.880141 -17.880141 0.043580646 -0.1173873 -0.43653279 0.68466203 -17.880141 0 712000 -17.880145 -17.880145 0.24043708 0.027328806 0.12856521 0.56541722 -17.880145 0 712100 -17.880147 -17.880147 -0.10584102 -0.088394942 -0.20479447 -0.024333638 -17.880147 0 712200 -17.880147 -17.880147 0.0028923318 0.0025407917 0.0024637001 0.0036725038 -17.880147 0 712300 -17.880147 -17.880147 0.0062246096 0.0052442894 0.013350707 7.8831977e-05 -17.880147 0 712400 -17.880147 -17.880147 1.0651697e-05 2.1489544e-05 -9.771046e-06 2.0236591e-05 -17.880147 0 712447 -17.880147 -17.880147 -1.8908715e-05 -5.4934226e-05 3.9103556e-05 -4.0895476e-05 -17.880147 0 Loop time of 2.21863 on 1 procs for 685 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 = -17.8799842588 -17.8801470305 -17.8801470305 Force two-norm initial, final = 0.0783744 3.46123e-07 Force max component initial, final = 0.059241 2.33093e-07 Final line search alpha, max atom move = 1 2.33093e-07 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0374 | 2.0374 | 2.0374 | 0.0 | 91.83 Neigh | 0.020149 | 0.020149 | 0.020149 | 0.0 | 0.91 Comm | 0.022007 | 0.022007 | 0.022007 | 0.0 | 0.99 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.01 Modify | 0.001071 | 0.001071 | 0.001071 | 0.0 | 0.05 Other | | 0.1377 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 712447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712447 -17.879814 -17.879814 0.29749791 -9.7829158 9.3576283 1.3177812 -17.879814 0 712500 -17.879824 -17.879824 -0.033444845 -0.088066801 -0.047887692 0.035619957 -17.879824 0 712600 -17.879824 -17.879824 0.01355774 0.0064728207 0.030463677 0.0037367223 -17.879824 0 712700 -17.879824 -17.879824 0.01102348 0.010926016 -0.002356709 0.024501134 -17.879824 0 712800 -17.879824 -17.879824 -0.0088691445 -0.0039869451 -0.023325371 0.00070488303 -17.879824 0 712820 -17.879824 -17.879824 0.00086202063 0.00058392981 -1.8704109e-06 0.0020040025 -17.879824 0 Loop time of 1.23558 on 1 procs for 373 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8798138386 -17.8798238496 -17.8798238496 Force two-norm initial, final = 0.0577163 9.75834e-06 Force max component initial, final = 0.0415043 8.50194e-06 Final line search alpha, max atom move = 1 8.50194e-06 Iterations, force evaluations = 373 745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1705 | 1.1705 | 1.1705 | 0.0 | 94.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011745 | 0.011745 | 0.011745 | 0.0 | 0.95 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00056005 | 0.00056005 | 0.00056005 | 0.0 | 0.05 Other | | 0.05271 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 712820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712820 -17.875484 -17.875484 5.3244826 -8.5122028 10.357416 14.128234 -17.875484 0 712900 -17.875638 -17.875638 0.17631641 0.095106059 0.14793075 0.28591243 -17.875638 0 713000 -17.875639 -17.875639 -0.057955661 -0.045610238 -0.056637981 -0.071618763 -17.875639 0 713100 -17.87564 -17.87564 -0.024942796 -0.043061342 -0.016525243 -0.015241803 -17.87564 0 713200 -17.87564 -17.87564 -0.0038899535 -0.0020383887 -0.0092292033 -0.00040226855 -17.87564 0 713300 -17.87564 -17.87564 -0.0020441239 -7.8095395e-05 -0.0032883504 -0.0027659261 -17.87564 0 713400 -17.87564 -17.87564 8.4548028e-05 -3.9089105e-05 0.00038068699 -8.7953801e-05 -17.87564 0 713454 -17.87564 -17.87564 -9.5801899e-06 -3.2100501e-05 3.2400854e-05 -2.9040923e-05 -17.87564 0 Loop time of 1.92856 on 1 procs for 634 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 = -17.8754835242 -17.8756397164 -17.8756397164 Force two-norm initial, final = 0.0834586 2.31445e-07 Force max component initial, final = 0.05994 1.37459e-07 Final line search alpha, max atom move = 1 1.37459e-07 Iterations, force evaluations = 634 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8264 | 1.8264 | 1.8264 | 0.0 | 94.70 Neigh | 0.01973 | 0.01973 | 0.01973 | 0.0 | 1.02 Comm | 0.020396 | 0.020396 | 0.020396 | 0.0 | 1.06 Output | 0.00022125 | 0.00022125 | 0.00022125 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.05 Other | | 0.06084 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 713454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713454 -17.868912 -17.868912 7.8053433 -8.6455628 10.283547 21.778046 -17.868912 0 713500 -17.869243 -17.869243 -0.21072887 -0.62662948 0.8102458 -0.81580294 -17.869243 0 713600 -17.869259 -17.869259 -0.060532038 -0.081072497 -0.022905464 -0.077618154 -17.869259 0 713700 -17.869259 -17.869259 0.0097454263 0.017621022 0.018888243 -0.0072729861 -17.869259 0 713800 -17.869259 -17.869259 0.002435771 0.0019116982 0.0021214922 0.0032741225 -17.869259 0 713900 -17.869259 -17.869259 -7.0152535e-06 6.7712565e-05 0.0018484939 -0.0019372522 -17.869259 0 714000 -17.869259 -17.869259 6.822958e-05 -0.00083174248 0.00016403957 0.00087239165 -17.869259 0 714034 -17.869259 -17.869259 7.6770748e-05 5.7809166e-05 -0.00017737119 0.00034987426 -17.869259 0 Loop time of 1.77212 on 1 procs for 580 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 = -17.8689115343 -17.8692589764 -17.8692589764 Force two-norm initial, final = 0.110056 1.69624e-06 Force max component initial, final = 0.0924089 1.4845e-06 Final line search alpha, max atom move = 1 1.4845e-06 Iterations, force evaluations = 580 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6834 | 1.6834 | 1.6834 | 0.0 | 94.99 Neigh | 0.013303 | 0.013303 | 0.013303 | 0.0 | 0.75 Comm | 0.019189 | 0.019189 | 0.019189 | 0.0 | 1.08 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0010066 | 0.0010066 | 0.0010066 | 0.0 | 0.06 Other | | 0.05498 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 714034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714034 -17.861662 -17.861662 8.8831876 -7.3860099 9.3827931 24.65278 -17.861662 0 714100 -17.86212 -17.86212 0.27780761 -0.55250526 0.55101697 0.83491113 -17.86212 0 714200 -17.86213 -17.86213 0.047213637 0.27170079 -0.17998612 0.049926241 -17.86213 0 714300 -17.86213 -17.86213 -0.092256665 -0.14840206 -0.029223277 -0.099144662 -17.86213 0 714400 -17.862131 -17.862131 0.0025390386 -0.0036002999 -0.0039363979 0.015153814 -17.862131 0 714500 -17.862131 -17.862131 0.0022109545 -0.0041649118 0.011767756 -0.00096998045 -17.862131 0 714544 -17.862131 -17.862131 -1.6580604e-06 2.0997848e-06 2.2485821e-05 -2.9559787e-05 -17.862131 0 Loop time of 1.12067 on 1 procs for 510 steps with 116 atoms 90.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8616624091 -17.862130545 -17.862130545 Force two-norm initial, final = 0.117999 5.78333e-07 Force max component initial, final = 0.104631 1.25448e-07 Final line search alpha, max atom move = 0.5 6.27238e-08 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0467 | 1.0467 | 1.0467 | 0.0 | 93.40 Neigh | 0.014143 | 0.014143 | 0.014143 | 0.0 | 1.26 Comm | 0.015166 | 0.015166 | 0.015166 | 0.0 | 1.35 Output | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.02 Modify | 0.00069165 | 0.00069165 | 0.00069165 | 0.0 | 0.06 Other | | 0.04367 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 34 Dangerous builds = 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 : 714544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714544 -17.854884 -17.854884 8.5427805 -5.98716 7.9489807 23.666521 -17.854884 0 714600 -17.855258 -17.855258 -0.031929591 -0.60720324 0.025663403 0.48575106 -17.855258 0 714700 -17.855268 -17.855268 -0.33616828 -1.1921706 -0.074565165 0.25823095 -17.855268 0 714800 -17.855273 -17.855273 0.16032125 0.291197 0.14579179 0.043974951 -17.855273 0 714900 -17.855275 -17.855275 0.048566945 -0.26673051 0.046980175 0.36545117 -17.855275 0 715000 -17.855277 -17.855277 0.029109509 0.012909091 0.035298097 0.039121338 -17.855277 0 715100 -17.855277 -17.855277 0.022813958 0.017723566 0.050818427 -0.00010011912 -17.855277 0 715200 -17.855277 -17.855277 0.029751816 -0.0073883831 0.040110209 0.056533621 -17.855277 0 715300 -17.855277 -17.855277 -0.021235035 -0.022687397 -0.017840309 -0.023177398 -17.855277 0 715400 -17.855277 -17.855277 0.0011610218 0.00096264573 0.0013254762 0.0011949436 -17.855277 0 715474 -17.855277 -17.855277 1.25879e-06 -7.3445627e-06 2.5932967e-06 8.5276359e-06 -17.855277 0 Loop time of 2.01167 on 1 procs for 930 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 = -17.8548837045 -17.8552769443 -17.8552769443 Force two-norm initial, final = 0.110677 4.99749e-08 Force max component initial, final = 0.100474 3.62017e-08 Final line search alpha, max atom move = 1 3.62017e-08 Iterations, force evaluations = 930 1859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8905 | 1.8905 | 1.8905 | 0.0 | 93.98 Neigh | 0.0091777 | 0.0091777 | 0.0091777 | 0.0 | 0.46 Comm | 0.026662 | 0.026662 | 0.026662 | 0.0 | 1.33 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.02 Modify | 0.001287 | 0.001287 | 0.001287 | 0.0 | 0.06 Other | | 0.08367 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 715474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715474 -17.849055 -17.849055 7.0088355 -4.8315575 5.5292562 20.328808 -17.849055 0 715500 -17.849309 -17.849309 0.22116879 0.27513618 0.21094594 0.17742424 -17.849309 0 715600 -17.849344 -17.849344 -0.20219616 -0.12305442 -0.20674919 -0.27678486 -17.849344 0 715700 -17.849344 -17.849344 0.0035230503 -2.0593443e-06 0.0039509496 0.0066202607 -17.849344 0 715800 -17.849344 -17.849344 -0.015532992 -0.019938222 -0.016797084 -0.0098636696 -17.849344 0 715900 -17.849344 -17.849344 -0.0027852411 -0.0024253697 -0.0045022952 -0.0014280584 -17.849344 0 716000 -17.849344 -17.849344 0.0028904923 -0.00016541669 0.0013842069 0.0074526868 -17.849344 0 716100 -17.849344 -17.849344 0.0010556246 0.0014726695 0.002443146 -0.00074894181 -17.849344 0 716200 -17.849344 -17.849344 0.00099893887 0.00033022842 0.0002797361 0.0023868521 -17.849344 0 716289 -17.849344 -17.849344 -9.3511376e-06 -1.8693733e-05 -1.7449891e-05 8.0902116e-06 -17.849344 0 Loop time of 2.15294 on 1 procs for 815 steps with 116 atoms 78.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8490554721 -17.8493442102 -17.8493442102 Force two-norm initial, final = 0.0932342 1.47519e-07 Force max component initial, final = 0.0863265 7.94065e-08 Final line search alpha, max atom move = 0.5 3.97032e-08 Iterations, force evaluations = 815 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0444 | 2.0444 | 2.0444 | 0.0 | 94.96 Neigh | 0.0092895 | 0.0092895 | 0.0092895 | 0.0 | 0.43 Comm | 0.024536 | 0.024536 | 0.024536 | 0.0 | 1.14 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0012126 | 0.0012126 | 0.0012126 | 0.0 | 0.06 Other | | 0.07327 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 716289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716289 -17.84454 -17.84454 5.3640981 -4.0092557 4.3059402 15.79561 -17.84454 0 716300 -17.844676 -17.844676 4.6164664 2.7865027 0.47379448 10.589102 -17.844676 0 716400 -17.844712 -17.844712 -0.033532162 -0.3417834 -0.029754179 0.27094109 -17.844712 0 716500 -17.844713 -17.844713 0.032257514 0.01016078 0.094182743 -0.0075709824 -17.844713 0 716600 -17.844714 -17.844714 0.035951672 0.071295403 0.093957675 -0.057398061 -17.844714 0 716700 -17.844715 -17.844715 0.016314611 0.01936338 0.005536528 0.024043925 -17.844715 0 716800 -17.844715 -17.844715 -0.00700599 0.0018978408 -0.026084114 0.003168303 -17.844715 0 716824 -17.844715 -17.844715 0.0002530958 0.00016748201 0.0009581388 -0.0003663334 -17.844715 0 Loop time of 1.30088 on 1 procs for 535 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 = -17.8445401649 -17.8447148929 -17.8447148929 Force two-norm initial, final = 0.0726979 5.14509e-06 Force max component initial, final = 0.0670909 4.07023e-06 Final line search alpha, max atom move = 1 4.07023e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2075 | 1.2075 | 1.2075 | 0.0 | 92.82 Neigh | 0.0086372 | 0.0086372 | 0.0086372 | 0.0 | 0.66 Comm | 0.016792 | 0.016792 | 0.016792 | 0.0 | 1.29 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.06 Other | | 0.06697 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 19 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716824 -17.841448 -17.841448 3.8801771 -2.1633998 3.0667158 10.737215 -17.841448 0 716900 -17.841527 -17.841527 -0.13700208 0.31890508 -0.013696508 -0.7162148 -17.841527 0 717000 -17.841529 -17.841529 -0.10154828 0.054335212 -0.092780366 -0.26619968 -17.841529 0 717100 -17.841529 -17.841529 -0.022437164 -0.00079525606 -0.018478639 -0.048037596 -17.841529 0 717200 -17.841529 -17.841529 0.0013304959 0.001264505 0.0034939593 -0.00076697661 -17.841529 0 717300 -17.841529 -17.841529 8.0326586e-05 0.00010726794 0.0017918019 -0.0016580901 -17.841529 0 717304 -17.841529 -17.841529 -8.410791e-05 0.00015474539 -0.00020340695 -0.00020366217 -17.841529 0 Loop time of 1.27121 on 1 procs for 480 steps with 116 atoms 82.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.841448209 -17.8415293037 -17.8415293037 Force two-norm initial, final = 0.0490637 1.61015e-06 Force max component initial, final = 0.0456135 8.6518e-07 Final line search alpha, max atom move = 0.5 4.3259e-07 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1861 | 1.1861 | 1.1861 | 0.0 | 93.31 Neigh | 0.0032506 | 0.0032506 | 0.0032506 | 0.0 | 0.26 Comm | 0.01615 | 0.01615 | 0.01615 | 0.0 | 1.27 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.07 Other | | 0.06457 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717304 -17.839879 -17.839879 2.2902327 -0.48792364 1.9565503 5.4020713 -17.839879 0 717400 -17.839899 -17.839899 0.053224822 0.084473214 0.18660922 -0.11140797 -17.839899 0 717500 -17.839899 -17.839899 0.023295443 0.029350883 0.030001454 0.010533992 -17.839899 0 717600 -17.839899 -17.839899 0.022088216 0.035055008 0.03431273 -0.0031030888 -17.839899 0 717700 -17.839899 -17.839899 0.0090024771 0.012456803 0.004075804 0.010474824 -17.839899 0 717800 -17.839899 -17.839899 0.00099860803 0.0018701296 -0.00078919346 0.0019148879 -17.839899 0 717900 -17.839899 -17.839899 0.0004940858 0.0008892627 -0.0002445967 0.0008375914 -17.839899 0 717913 -17.839899 -17.839899 -0.00010671333 -0.00021087697 -1.5160667e-05 -9.4102364e-05 -17.839899 0 Loop time of 1.81156 on 1 procs for 609 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 = -17.8398787085 -17.8398992692 -17.8398992692 Force two-norm initial, final = 0.0248615 2.20961e-06 Force max component initial, final = 0.0229518 8.96024e-07 Final line search alpha, max atom move = 1 8.96024e-07 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6821 | 1.6821 | 1.6821 | 0.0 | 92.85 Neigh | 0.002964 | 0.002964 | 0.002964 | 0.0 | 0.16 Comm | 0.019763 | 0.019763 | 0.019763 | 0.0 | 1.09 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.0009706 | 0.0009706 | 0.0009706 | 0.0 | 0.05 Other | | 0.1056 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717913 -17.839874 -17.839874 -0.063983631 0.39082162 -0.319962 -0.26281051 -17.839874 0 718000 -17.839874 -17.839874 0.0001375651 0.00014043635 0.00013818567 0.00013407327 -17.839874 0 718013 -17.839874 -17.839874 -1.4997041e-05 8.1202853e-05 -0.00031738378 0.00019118981 -17.839874 0 Loop time of 0.467369 on 1 procs for 100 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 = -17.8398739202 -17.8398739968 -17.8398739968 Force two-norm initial, final = 0.00243305 1.74399e-06 Force max component initial, final = 0.00166061 1.34857e-06 Final line search alpha, max atom move = 1 1.34857e-06 Iterations, force evaluations = 100 199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42533 | 0.42533 | 0.42533 | 0.0 | 91.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018098 | 0.018098 | 0.018098 | 0.0 | 3.87 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.01 Modify | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.04 Other | | 0.0237 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718013 -17.841479 -17.841479 -2.3891842 0.65229642 -1.9992626 -5.8205865 -17.841479 0 718100 -17.841503 -17.841503 -0.051246425 -0.32782769 0.090077645 0.084010769 -17.841503 0 718200 -17.841504 -17.841504 0.061735653 0.17042474 0.059585578 -0.044803356 -17.841504 0 718300 -17.841504 -17.841504 0.008218897 -0.036125534 -0.023381448 0.084163672 -17.841504 0 718400 -17.841504 -17.841504 0.035305553 0.10426497 -0.08258958 0.084241271 -17.841504 0 718500 -17.841504 -17.841504 0.00080598979 -0.0097562019 0.0042072019 0.0079669693 -17.841504 0 718600 -17.841504 -17.841504 0.0031945155 0.0024753809 0.0035809433 0.0035272223 -17.841504 0 718631 -17.841504 -17.841504 0.00082147123 0.0012621747 0.00026074041 0.00094149862 -17.841504 0 Loop time of 2.04397 on 1 procs for 618 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 = -17.8414791831 -17.8415044075 -17.8415044075 Force two-norm initial, final = 0.0267014 6.80037e-06 Force max component initial, final = 0.0247317 5.36252e-06 Final line search alpha, max atom move = 1 5.36252e-06 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9661 | 1.9661 | 1.9661 | 0.0 | 96.19 Neigh | 0.0033488 | 0.0033488 | 0.0033488 | 0.0 | 0.16 Comm | 0.019001 | 0.019001 | 0.019001 | 0.0 | 0.93 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.05 Other | | 0.05427 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 718631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718631 -17.844585 -17.844585 -3.8234538 2.2385939 -2.9793344 -10.729621 -17.844585 0 718700 -17.844667 -17.844667 -0.14408742 0.27815194 -0.017336248 -0.69307795 -17.844667 0 718800 -17.84467 -17.84467 -0.3546019 -0.050619427 -0.51754089 -0.49564539 -17.84467 0 718900 -17.844671 -17.844671 0.098076073 0.19249725 0.14622766 -0.044496695 -17.844671 0 719000 -17.844672 -17.844672 0.021145606 0.10706866 -0.030692959 -0.012938883 -17.844672 0 719100 -17.844672 -17.844672 0.00014098779 0.0012668585 -0.0025643034 0.0017204083 -17.844672 0 719200 -17.844672 -17.844672 -0.00080082939 -0.0035414274 0.00055080605 0.00058813319 -17.844672 0 719300 -17.844672 -17.844672 -0.00025601692 -0.00029984042 -4.1188934e-05 -0.00042702141 -17.844672 0 719335 -17.844672 -17.844672 3.1308621e-08 -4.144423e-05 -3.8226813e-05 7.9764969e-05 -17.844672 0 Loop time of 1.54278 on 1 procs for 704 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 = -17.8445846755 -17.8446720764 -17.8446720764 Force two-norm initial, final = 0.0490112 4.8409e-07 Force max component initial, final = 0.0455866 3.389e-07 Final line search alpha, max atom move = 1 3.389e-07 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 94.56 Neigh | 0.0042081 | 0.0042081 | 0.0042081 | 0.0 | 0.27 Comm | 0.019884 | 0.019884 | 0.019884 | 0.0 | 1.29 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.00093341 | 0.00093341 | 0.00093341 | 0.0 | 0.06 Other | | 0.05868 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 11 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 719335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719335 -17.849088 -17.849088 -5.0771012 3.9322488 -4.0270946 -15.136458 -17.849088 0 719400 -17.84926 -17.84926 -0.15168311 -0.68261746 0.043112703 0.18445542 -17.84926 0 719500 -17.849264 -17.849264 0.16078339 0.10467406 0.36310953 0.014566569 -17.849264 0 719600 -17.849265 -17.849265 0.017726721 0.010542581 0.09046813 -0.047830548 -17.849265 0 719700 -17.849265 -17.849265 0.012000137 0.011694022 0.016041175 0.0082652151 -17.849265 0 719800 -17.849265 -17.849265 -3.3383897e-05 0.00058210828 3.6760354e-05 -0.00071902032 -17.849265 0 719876 -17.849265 -17.849265 8.4820733e-05 4.1671439e-05 0.00014485787 6.7932892e-05 -17.849265 0 Loop time of 1.92353 on 1 procs for 541 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 = -17.8490877816 -17.8492654527 -17.8492654527 Force two-norm initial, final = 0.0696659 1.59013e-06 Force max component initial, final = 0.0643014 6.1528e-07 Final line search alpha, max atom move = 1 6.1528e-07 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7762 | 1.7762 | 1.7762 | 0.0 | 92.34 Neigh | 0.011615 | 0.011615 | 0.011615 | 0.0 | 0.60 Comm | 0.025018 | 0.025018 | 0.025018 | 0.0 | 1.30 Output | 0.00029564 | 0.00029564 | 0.00029564 | 0.0 | 0.02 Modify | 0.0008378 | 0.0008378 | 0.0008378 | 0.0 | 0.04 Other | | 0.1095 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 719876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719876 -17.854885 -17.854885 -5.7021417 5.4788961 -4.7059884 -17.879333 -17.854885 0 719900 -17.855125 -17.855125 -0.17550088 -0.098488949 -0.068212165 -0.35980153 -17.855125 0 720000 -17.855152 -17.855152 0.046766298 0.042942264 0.036896502 0.060460126 -17.855152 0 720100 -17.855153 -17.855153 -0.016156697 -0.018534517 -0.037641582 0.007706006 -17.855153 0 720200 -17.855153 -17.855153 -0.0052425369 -0.0098236495 -0.0033566083 -0.0025473528 -17.855153 0 720280 -17.855153 -17.855153 -0.00030269226 -0.00020149076 6.6117908e-05 -0.00077270393 -17.855153 0 Loop time of 1.98458 on 1 procs for 404 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 = -17.8548854852 -17.8551528768 -17.8551528768 Force two-norm initial, final = 0.0832632 4.82419e-06 Force max component initial, final = 0.0759401 3.28215e-06 Final line search alpha, max atom move = 1 3.28215e-06 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.804 | 1.804 | 1.804 | 0.0 | 90.90 Neigh | 0.014925 | 0.014925 | 0.014925 | 0.0 | 0.75 Comm | 0.032727 | 0.032727 | 0.032727 | 0.0 | 1.65 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00077367 | 0.00077367 | 0.00077367 | 0.0 | 0.04 Other | | 0.132 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 720280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720280 -17.861557 -17.861557 -8.4471388 4.2557154 -7.1319125 -22.465219 -17.861557 0 720300 -17.861892 -17.861892 -0.28679602 -0.421224 -0.24694733 -0.19221675 -17.861892 0 720400 -17.861944 -17.861944 -0.13113129 -0.14652771 0.0046827581 -0.25154893 -17.861944 0 720500 -17.861946 -17.861946 0.0030969297 -0.0016027724 0.0023554689 0.0085380927 -17.861946 0 720600 -17.861946 -17.861946 0.0099981548 0.0091468055 0.031341244 -0.010493585 -17.861946 0 720644 -17.861946 -17.861946 0.00031665611 0.00034024988 0.00096854335 -0.0003588249 -17.861946 0 Loop time of 1.34901 on 1 procs for 364 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 = -17.8615568155 -17.861945942 -17.861945942 Force two-norm initial, final = 0.103213 6.14525e-06 Force max component initial, final = 0.0953992 4.11204e-06 Final line search alpha, max atom move = 1 4.11204e-06 Iterations, force evaluations = 364 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2205 | 1.2205 | 1.2205 | 0.0 | 90.48 Neigh | 0.055589 | 0.055589 | 0.055589 | 0.0 | 4.12 Comm | 0.034801 | 0.034801 | 0.034801 | 0.0 | 2.58 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.05 Other | | 0.03728 | | | 2.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 720644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720644 -17.868582 -17.868582 -7.8540372 6.6418355 -8.3124127 -21.891534 -17.868582 0 720700 -17.868964 -17.868964 -0.32020737 -0.72212537 -0.0057265508 -0.2327702 -17.868964 0 720800 -17.86898 -17.86898 -0.14752365 -0.55622663 -0.74988254 0.86353823 -17.86898 0 720900 -17.868983 -17.868983 0.039766803 -0.059628207 0.11940205 0.059526568 -17.868983 0 721000 -17.868983 -17.868983 0.015926781 0.012131888 0.052746924 -0.017098468 -17.868983 0 721100 -17.868984 -17.868984 0.00017581012 -0.0045128087 0.0017786904 0.0032615487 -17.868984 0 721200 -17.868984 -17.868984 -0.018402282 -0.010970635 -0.021529114 -0.022707097 -17.868984 0 721300 -17.868984 -17.868984 -0.00087286211 -0.0014634343 -0.00078489993 -0.00037025205 -17.868984 0 721400 -17.868984 -17.868984 0.0016772441 0.00025174324 0.0026523834 0.0021276057 -17.868984 0 721500 -17.868984 -17.868984 0.001012341 0.0005498104 0.0013926187 0.001094594 -17.868984 0 721536 -17.868984 -17.868984 -0.00057370762 -0.0010721169 0.00010874368 -0.00075774967 -17.868984 0 Loop time of 2.93027 on 1 procs for 892 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 = -17.8685818713 -17.8689836012 -17.8689836012 Force two-norm initial, final = 0.104857 5.62304e-06 Force max component initial, final = 0.092937 4.54948e-06 Final line search alpha, max atom move = 1 4.54948e-06 Iterations, force evaluations = 892 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.701 | 2.701 | 2.701 | 0.0 | 92.18 Neigh | 0.012223 | 0.012223 | 0.012223 | 0.0 | 0.42 Comm | 0.028861 | 0.028861 | 0.028861 | 0.0 | 0.98 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.01 Modify | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 0.05 Other | | 0.1862 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 33 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721536 -17.87483 -17.87483 -6.8244453 7.8844043 -9.2390821 -19.118658 -17.87483 0 721600 -17.87513 -17.87513 0.71609261 0.55486057 1.0408144 0.55260284 -17.87513 0 721700 -17.875134 -17.875134 -0.26340443 -0.30609225 -0.28920732 -0.19491373 -17.875134 0 721800 -17.875136 -17.875136 -0.091800696 0.11512463 -0.2065061 -0.18402062 -17.875136 0 721900 -17.875136 -17.875136 -0.076189602 -0.062429142 -0.073335831 -0.092803833 -17.875136 0 722000 -17.875137 -17.875137 0.0099877479 0.024225652 0.00078177676 0.0049558151 -17.875137 0 722100 -17.875137 -17.875137 0.00035045901 0.00038437027 5.6028167e-05 0.00061097859 -17.875137 0 722200 -17.875137 -17.875137 5.1555062e-05 -0.00017660434 0.00031556114 1.5708387e-05 -17.875137 0 722267 -17.875137 -17.875137 -1.086284e-07 1.3804852e-06 -1.9334194e-06 2.27049e-07 -17.875137 0 Loop time of 2.54813 on 1 procs for 731 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8748295617 -17.8751365881 -17.8751365881 Force two-norm initial, final = 0.0974021 3.48324e-08 Force max component initial, final = 0.0811425 8.76371e-09 Final line search alpha, max atom move = 0.5 4.38186e-09 Iterations, force evaluations = 731 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3883 | 2.3883 | 2.3883 | 0.0 | 93.73 Neigh | 0.01578 | 0.01578 | 0.01578 | 0.0 | 0.62 Comm | 0.047554 | 0.047554 | 0.047554 | 0.0 | 1.87 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.01 Modify | 0.0012057 | 0.0012057 | 0.0012057 | 0.0 | 0.05 Other | | 0.09509 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 34 Dangerous builds = 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 : 722267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722267 -17.878776 -17.878776 -4.1509808 8.9319404 -9.5643627 -11.82052 -17.878776 0 722300 -17.878883 -17.878883 -0.073664084 -1.7031308 2.2179667 -0.73582812 -17.878883 0 722400 -17.878897 -17.878897 0.00075723607 -0.0042223201 0.0026436403 0.0038503881 -17.878897 0 722500 -17.878897 -17.878897 0.0019049677 0.0069649125 0.0024045609 -0.0036545703 -17.878897 0 722600 -17.878897 -17.878897 -0.0011769623 -0.0031823985 -0.0015067677 0.0011582793 -17.878897 0 722700 -17.878897 -17.878897 -0.0002674727 -1.3129545e-05 -0.00043759 -0.00035169856 -17.878897 0 722800 -17.878897 -17.878897 -3.3006366e-07 1.1498938e-05 -1.0599716e-05 -1.8894125e-06 -17.878897 0 722900 -17.878897 -17.878897 1.7848048e-07 3.7440621e-07 -2.5229627e-08 1.8626485e-07 -17.878897 0 722973 -17.878897 -17.878897 2.980885e-10 -8.9817296e-10 2.2038872e-09 -4.1144878e-10 -17.878897 0 Loop time of 1.94947 on 1 procs for 706 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8787756323 -17.8788970636 -17.8788970636 Force two-norm initial, final = 0.0754624 9.58861e-11 Force max component initial, final = 0.0501567 1.83661e-11 Final line search alpha, max atom move = 0.5 9.18303e-12 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7892 | 1.7892 | 1.7892 | 0.0 | 91.78 Neigh | 0.005646 | 0.005646 | 0.005646 | 0.0 | 0.29 Comm | 0.036682 | 0.036682 | 0.036682 | 0.0 | 1.88 Output | 0.00030041 | 0.00030041 | 0.00030041 | 0.0 | 0.02 Modify | 0.001122 | 0.001122 | 0.001122 | 0.0 | 0.06 Other | | 0.1166 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 722973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722973 -17.878618 -17.878618 0.40985555 9.6787555 -9.080728 0.63153914 -17.878618 0 723000 -17.878627 -17.878627 -0.0058651415 -0.0046599885 -0.0062669112 -0.0066685249 -17.878627 0 723100 -17.878627 -17.878627 -0.0022977788 -0.0069475602 -0.0015796506 0.0016338744 -17.878627 0 723200 -17.878627 -17.878627 0.0010953392 0.00099637116 0.0023075972 -1.7950875e-05 -17.878627 0 723300 -17.878627 -17.878627 -0.00089827609 -0.0012846819 -0.0011958212 -0.00021432519 -17.878627 0 723400 -17.878627 -17.878627 -0.00018992023 0.0005561078 -0.00094749407 -0.00017837442 -17.878627 0 723475 -17.878627 -17.878627 9.1035839e-05 -1.9196901e-05 -5.3343439e-06 0.00029763876 -17.878627 0 Loop time of 1.65535 on 1 procs for 502 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 = -17.8786182399 -17.8786267354 -17.8786267354 Force two-norm initial, final = 0.0563731 1.30361e-06 Force max component initial, final = 0.0410635 1.26278e-06 Final line search alpha, max atom move = 1 1.26278e-06 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5879 | 1.5879 | 1.5879 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013702 | 0.013702 | 0.013702 | 0.0 | 0.83 Output | 0.00021029 | 0.00021029 | 0.00021029 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.04 Other | | 0.05287 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723475 -17.873202 -17.873202 7.0941342 9.9794994 -6.7858376 18.088741 -17.873202 0 723500 -17.873414 -17.873414 0.70240527 1.0832094 2.2680296 -1.2440231 -17.873414 0 723600 -17.873436 -17.873436 0.10685577 0.25463438 0.15177794 -0.085845001 -17.873436 0 723700 -17.873436 -17.873436 0.011448844 0.01770945 0.02061814 -0.0039810562 -17.873436 0 723800 -17.873436 -17.873436 -0.012983534 -0.0026346841 -0.0049730914 -0.031342825 -17.873436 0 723900 -17.873436 -17.873436 -0.0002523685 -0.00033070601 -0.00058833115 0.00016193166 -17.873436 0 724000 -17.873436 -17.873436 0.00093384119 0.0010161049 0.0013896512 0.00039576749 -17.873436 0 724100 -17.873436 -17.873436 -0.00023353279 -0.00018012953 -0.00029424863 -0.0002262202 -17.873436 0 724119 -17.873436 -17.873436 -7.3877418e-05 -6.2968277e-05 -8.3434044e-05 -7.5229932e-05 -17.873436 0 Loop time of 1.98074 on 1 procs for 644 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 = -17.8732017504 -17.8734359039 -17.8734359039 Force two-norm initial, final = 0.0933693 5.66186e-07 Force max component initial, final = 0.0767449 3.54115e-07 Final line search alpha, max atom move = 1 3.54115e-07 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8694 | 1.8694 | 1.8694 | 0.0 | 94.38 Neigh | 0.0059786 | 0.0059786 | 0.0059786 | 0.0 | 0.30 Comm | 0.031876 | 0.031876 | 0.031876 | 0.0 | 1.61 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0009203 | 0.0009203 | 0.0009203 | 0.0 | 0.05 Other | | 0.07234 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 724119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724119 -17.862944 -17.862944 12.985073 9.7625586 -5.7607711 34.953432 -17.862944 0 724200 -17.863761 -17.863761 -0.006616316 1.231778 -0.016939225 -1.2346877 -17.863761 0 724300 -17.863777 -17.863777 -0.03810541 -0.043232387 -0.042303582 -0.028780262 -17.863777 0 724400 -17.863777 -17.863777 -0.041579461 -0.033075286 -0.0032711281 -0.08839197 -17.863777 0 724500 -17.863777 -17.863777 0.0028224764 0.0015336854 0.0064299141 0.00050382966 -17.863777 0 724599 -17.863777 -17.863777 -1.2177395e-05 0.00019673115 -3.9638642e-05 -0.00019362469 -17.863777 0 Loop time of 1.31456 on 1 procs for 480 steps with 116 atoms 78.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8629438725 -17.8637771389 -17.8637771389 Force two-norm initial, final = 0.158464 1.52861e-06 Force max component initial, final = 0.148327 8.35116e-07 Final line search alpha, max atom move = 0.5 4.17558e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2366 | 1.2366 | 1.2366 | 0.0 | 94.07 Neigh | 0.014851 | 0.014851 | 0.014851 | 0.0 | 1.13 Comm | 0.015902 | 0.015902 | 0.015902 | 0.0 | 1.21 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.02 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.05 Other | | 0.04632 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724599 -17.849657 -17.849657 15.825302 5.4619941 -4.0400994 46.054013 -17.849657 0 724600 -17.849723 -17.849723 -9.1061257 -10.047689 -12.635718 -4.6349701 -17.849723 0 724700 -17.851085 -17.851085 0.097704956 0.38686575 -1.1763628 1.0826119 -17.851085 0 724800 -17.851091 -17.851091 -0.053795176 0.088703493 -0.15086699 -0.099222035 -17.851091 0 724900 -17.851092 -17.851092 0.0050781726 0.0067332895 0.0083690036 0.00013222472 -17.851092 0 725000 -17.851092 -17.851092 -0.00020380909 -0.061892275 0.032661715 0.028619132 -17.851092 0 725100 -17.851092 -17.851092 0.0023086951 0.00027056094 0.0051920452 0.0014634792 -17.851092 0 725194 -17.851092 -17.851092 0.0013233861 0.0013284827 0.001512985 0.0011286907 -17.851092 0 Loop time of 2.81981 on 1 procs for 595 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 = -17.8496569824 -17.8510915439 -17.8510915439 Force two-norm initial, final = 0.201286 9.91765e-06 Force max component initial, final = 0.195505 6.42599e-06 Final line search alpha, max atom move = 1 6.42599e-06 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6109 | 2.6109 | 2.6109 | 0.0 | 92.59 Neigh | 0.038394 | 0.038394 | 0.038394 | 0.0 | 1.36 Comm | 0.023552 | 0.023552 | 0.023552 | 0.0 | 0.84 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.001231 | 0.001231 | 0.001231 | 0.0 | 0.04 Other | | 0.1455 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725194 -17.835198 -17.835198 18.831574 3.4542806 -1.6085001 54.648942 -17.835198 0 725200 -17.836488 -17.836488 -6.1481409 -15.088825 -17.434196 14.078598 -17.836488 0 725300 -17.837078 -17.837078 -0.14140471 -0.31206604 -0.062979343 -0.04916876 -17.837078 0 725400 -17.837084 -17.837084 0.1394477 0.19705848 0.17066457 0.050620054 -17.837084 0 725500 -17.837084 -17.837084 -0.00072144247 -0.0002801235 -0.0018117294 -7.2474532e-05 -17.837084 0 725600 -17.837084 -17.837084 0.0002751839 -0.0060268076 0.004419027 0.0024333323 -17.837084 0 725700 -17.837084 -17.837084 4.3170023e-06 -0.001437878 0.0026991474 -0.0012483184 -17.837084 0 725765 -17.837084 -17.837084 -2.0886727e-05 1.784446e-05 -4.992286e-05 -3.0581782e-05 -17.837084 0 Loop time of 1.80717 on 1 procs for 571 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 = -17.8351976086 -17.8370840548 -17.8370840548 Force two-norm initial, final = 0.236784 3.15539e-07 Force max component initial, final = 0.232098 2.12139e-07 Final line search alpha, max atom move = 1 2.12139e-07 Iterations, force evaluations = 571 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6406 | 1.6406 | 1.6406 | 0.0 | 90.78 Neigh | 0.024094 | 0.024094 | 0.024094 | 0.0 | 1.33 Comm | 0.044659 | 0.044659 | 0.044659 | 0.0 | 2.47 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00087237 | 0.00087237 | 0.00087237 | 0.0 | 0.05 Other | | 0.09673 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 725765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725765 -17.821144 -17.821144 19.481049 2.6466091 -0.94126531 56.737805 -17.821144 0 725800 -17.822941 -17.822941 4.1193625 0.66519625 2.705436 8.9874553 -17.822941 0 725900 -17.823117 -17.823117 -0.024745501 -0.024349102 -0.040115136 -0.0097722649 -17.823117 0 726000 -17.823117 -17.823117 0.029150536 0.034417376 0.024359772 0.028674459 -17.823117 0 726100 -17.823117 -17.823117 0.001701009 -0.0055642 0.016544739 -0.005877512 -17.823117 0 726200 -17.823117 -17.823117 0.00094278697 0.0021912583 -0.0010942296 0.0017313322 -17.823117 0 726300 -17.823117 -17.823117 7.1146468e-05 -5.7503926e-05 -0.00024332898 0.00051427231 -17.823117 0 726400 -17.823117 -17.823117 2.5233148e-05 4.891066e-05 -4.4310973e-06 3.121988e-05 -17.823117 0 726471 -17.823117 -17.823117 4.4429801e-09 -5.8332701e-09 2.508514e-08 -5.9229294e-09 -17.823117 0 Loop time of 2.36533 on 1 procs for 706 steps with 116 atoms 63.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8211443721 -17.8231173507 -17.8231173507 Force two-norm initial, final = 0.245544 5.65701e-08 Force max component initial, final = 0.241104 1.07008e-08 Final line search alpha, max atom move = 0.5 5.35042e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1255 | 2.1255 | 2.1255 | 0.0 | 89.86 Neigh | 0.080405 | 0.080405 | 0.080405 | 0.0 | 3.40 Comm | 0.043144 | 0.043144 | 0.043144 | 0.0 | 1.82 Output | 0.020439 | 0.020439 | 0.020439 | 0.0 | 0.86 Modify | 0.001157 | 0.001157 | 0.001157 | 0.0 | 0.05 Other | | 0.09474 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 67 Dangerous builds = 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 : 726471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726471 -17.808287 -17.808287 19.168358 1.3602343 0.44512319 55.699718 -17.808287 0 726500 -17.809946 -17.809946 -2.0293025 -8.7938431 -0.8396238 3.5455593 -17.809946 0 726600 -17.810118 -17.810118 0.24354918 0.27947211 0.18970431 0.26147113 -17.810118 0 726700 -17.810127 -17.810127 -0.074316602 -0.12974766 -0.1281141 0.034911955 -17.810127 0 726800 -17.810127 -17.810127 0.1428535 0.16554145 0.089482825 0.17353623 -17.810127 0 726900 -17.810127 -17.810127 -0.065706804 -0.046490985 -0.056111335 -0.094518092 -17.810127 0 727000 -17.810128 -17.810128 0.0065081862 0.00083126562 0.0049343433 0.01375895 -17.810128 0 727100 -17.810128 -17.810128 -0.010376554 -0.0028565219 -0.011734457 -0.016538685 -17.810128 0 727180 -17.810128 -17.810128 -0.00052587435 -0.0010535957 -1.648802e-05 -0.0005075393 -17.810128 0 Loop time of 3.19173 on 1 procs for 709 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8082872785 -17.8101275686 -17.8101275686 Force two-norm initial, final = 0.240743 5.14958e-06 Force max component initial, final = 0.236836 4.48306e-06 Final line search alpha, max atom move = 1 4.48306e-06 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9805 | 2.9805 | 2.9805 | 0.0 | 93.38 Neigh | 0.049844 | 0.049844 | 0.049844 | 0.0 | 1.56 Comm | 0.025221 | 0.025221 | 0.025221 | 0.0 | 0.79 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.01 Modify | 0.0011234 | 0.0011234 | 0.0011234 | 0.0 | 0.04 Other | | 0.1348 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 727180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727180 -17.797074 -17.797074 15.814615 -2.0270104 -0.17717251 49.648029 -17.797074 0 727200 -17.79834 -17.79834 -0.97573767 -1.444864 1.9532561 -3.4356051 -17.79834 0 727300 -17.798544 -17.798544 -0.30787563 -0.4699315 -0.036680347 -0.41701504 -17.798544 0 727400 -17.798559 -17.798559 0.14556721 -0.082102247 0.32741283 0.19139104 -17.798559 0 727500 -17.798559 -17.798559 -0.0091404224 -0.039503334 0.023292792 -0.011210726 -17.798559 0 727600 -17.798559 -17.798559 0.01307287 -0.040287516 0.041474158 0.038031968 -17.798559 0 727700 -17.798559 -17.798559 -0.016377808 -0.030375134 -0.0042718181 -0.014486471 -17.798559 0 727800 -17.798559 -17.798559 0.00043712669 -2.1956168e-05 0.00084919642 0.00048413981 -17.798559 0 727882 -17.798559 -17.798559 -0.00010513792 -0.00019226681 -0.00020383815 8.0691199e-05 -17.798559 0 Loop time of 3.21979 on 1 procs for 702 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 = -17.7970744714 -17.7985593728 -17.7985593728 Force two-norm initial, final = 0.214814 1.85781e-06 Force max component initial, final = 0.211234 8.67673e-07 Final line search alpha, max atom move = 1 8.67673e-07 Iterations, force evaluations = 702 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.952 | 2.952 | 2.952 | 0.0 | 91.68 Neigh | 0.041185 | 0.041185 | 0.041185 | 0.0 | 1.28 Comm | 0.04541 | 0.04541 | 0.04541 | 0.0 | 1.41 Output | 0.00022459 | 0.00022459 | 0.00022459 | 0.0 | 0.01 Modify | 0.0011814 | 0.0011814 | 0.0011814 | 0.0 | 0.04 Other | | 0.1798 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 55 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 727882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727882 -17.79674 -17.79674 2.2772364 0.55178363 -0.82233089 7.1022565 -17.79674 0 727900 -17.796768 -17.796768 -0.083995611 -0.12900901 -0.068023831 -0.05495399 -17.796768 0 728000 -17.796774 -17.796774 -0.018344069 -0.020181492 -0.021658457 -0.013192259 -17.796774 0 728100 -17.796774 -17.796774 -0.0011730089 0.0029827369 0.0050048747 -0.011506638 -17.796774 0 728200 -17.796774 -17.796774 0.0007801719 -0.0012972359 0.0012646007 0.0023731508 -17.796774 0 728269 -17.796774 -17.796774 0.00029373172 0.00039262794 7.5278596e-05 0.00041328862 -17.796774 0 Loop time of 1.78757 on 1 procs for 387 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 = -17.7967396715 -17.7967736559 -17.7967736559 Force two-norm initial, final = 0.0309947 2.52631e-06 Force max component initial, final = 0.0302338 1.75933e-06 Final line search alpha, max atom move = 1 1.75933e-06 Iterations, force evaluations = 387 772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6972 | 1.6972 | 1.6972 | 0.0 | 94.94 Neigh | 0.0040641 | 0.0040641 | 0.0040641 | 0.0 | 0.23 Comm | 0.013289 | 0.013289 | 0.013289 | 0.0 | 0.74 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.016424 | 0.016424 | 0.016424 | 0.0 | 0.92 Other | | 0.05646 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 728269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728269 -17.785556 -17.785556 13.419331 -2.5840603 -0.35693898 43.198993 -17.785556 0 728300 -17.786628 -17.786628 -0.43579271 -0.50039711 -0.61195462 -0.19502639 -17.786628 0 728400 -17.786716 -17.786716 0.34062705 0.25393389 0.18373708 0.58421019 -17.786716 0 728500 -17.786717 -17.786717 0.10483072 0.12933975 0.067448246 0.11770416 -17.786717 0 728600 -17.786717 -17.786717 0.015430987 -0.011731117 0.016389239 0.041634837 -17.786717 0 728700 -17.786717 -17.786717 -0.13253144 -0.11930453 -0.11670532 -0.16158448 -17.786717 0 728800 -17.786717 -17.786717 -0.00095091855 0.0056856106 0.001780928 -0.010319294 -17.786717 0 728900 -17.786717 -17.786717 0.0031092661 0.0043843274 0.0059578976 -0.0010144269 -17.786717 0 729000 -17.786717 -17.786717 -0.0007483342 -0.0014270209 -0.001544845 0.00072686323 -17.786717 0 729100 -17.786717 -17.786717 0.0014465693 0.0018615393 0.0022311751 0.00024699356 -17.786717 0 729200 -17.786717 -17.786717 -7.146761e-05 -0.00011709597 -9.3873097e-05 -3.4337629e-06 -17.786717 0 729271 -17.786717 -17.786717 -8.3211219e-05 1.1897682e-05 -3.5840186e-05 -0.00022569115 -17.786717 0 Loop time of 4.74007 on 1 procs for 1002 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 = -17.7855558262 -17.786717344 -17.786717344 Force two-norm initial, final = 0.187217 9.75587e-07 Force max component initial, final = 0.183911 9.60822e-07 Final line search alpha, max atom move = 1 9.60822e-07 Iterations, force evaluations = 1002 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3611 | 4.3611 | 4.3611 | 0.0 | 92.01 Neigh | 0.046867 | 0.046867 | 0.046867 | 0.0 | 0.99 Comm | 0.053496 | 0.053496 | 0.053496 | 0.0 | 1.13 Output | 0.00038981 | 0.00038981 | 0.00038981 | 0.0 | 0.01 Modify | 0.017621 | 0.017621 | 0.017621 | 0.0 | 0.37 Other | | 0.2606 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 40 Dangerous builds = 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 : 729271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729271 -17.777396 -17.777396 11.220432 -2.8467236 -0.27311904 36.781139 -17.777396 0 729300 -17.778153 -17.778153 -0.0082554351 0.22094218 -0.46186007 0.21615159 -17.778153 0 729400 -17.778238 -17.778238 -0.14407281 -0.03620731 -0.37021701 -0.025794129 -17.778238 0 729500 -17.778238 -17.778238 -0.0096012886 0.062637864 -0.050789925 -0.040651804 -17.778238 0 729600 -17.778239 -17.778239 0.043116349 0.034123066 -0.0025484843 0.097774466 -17.778239 0 729700 -17.778239 -17.778239 -0.015067659 -0.01040732 -0.0055588216 -0.029236836 -17.778239 0 729800 -17.778239 -17.778239 -0.00030241957 -0.00014469583 -0.00034236513 -0.00042019777 -17.778239 0 729900 -17.778239 -17.778239 -0.00046568926 -5.4579834e-05 -0.0010416671 -0.00030082087 -17.778239 0 729994 -17.778239 -17.778239 -7.5883875e-06 -1.2845892e-05 -4.0098734e-06 -5.9093973e-06 -17.778239 0 Loop time of 3.41318 on 1 procs for 723 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 = -17.7773955836 -17.778238924 -17.778238924 Force two-norm initial, final = 0.159624 7.07205e-08 Force max component initial, final = 0.156667 5.47424e-08 Final line search alpha, max atom move = 1 5.47424e-08 Iterations, force evaluations = 723 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1463 | 3.1463 | 3.1463 | 0.0 | 92.18 Neigh | 0.045955 | 0.045955 | 0.045955 | 0.0 | 1.35 Comm | 0.048513 | 0.048513 | 0.048513 | 0.0 | 1.42 Output | 0.00027394 | 0.00027394 | 0.00027394 | 0.0 | 0.01 Modify | 0.017531 | 0.017531 | 0.017531 | 0.0 | 0.51 Other | | 0.1546 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 729994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729994 -17.770657 -17.770657 9.8698803 -2.1329826 0.1716186 31.571005 -17.770657 0 730000 -17.771064 -17.771064 -5.2208696 -10.215173 -11.307281 5.8598456 -17.771064 0 730100 -17.771263 -17.771263 0.39477892 0.94074038 0.59232002 -0.34872364 -17.771263 0 730200 -17.771267 -17.771267 0.045059364 0.094715023 0.006365699 0.034097369 -17.771267 0 730300 -17.771267 -17.771267 0.048540396 0.1148198 0.013065205 0.01773618 -17.771267 0 730400 -17.771267 -17.771267 -0.0036114299 0.0038839554 0.0053579617 -0.020076207 -17.771267 0 730500 -17.771267 -17.771267 -0.00043340643 0.010356762 -0.0036806907 -0.0079762906 -17.771267 0 730600 -17.771267 -17.771267 0.0035073533 0.0074045176 0.0026615713 0.00045597096 -17.771267 0 730700 -17.771267 -17.771267 -0.0055120467 -0.0074109081 -0.007294956 -0.0018302761 -17.771267 0 730800 -17.771267 -17.771267 0.00058969684 0.0025240255 0.0023554492 -0.0031103841 -17.771267 0 730900 -17.771267 -17.771267 4.8003432e-06 2.3603795e-07 6.6657118e-07 1.349842e-05 -17.771267 0 731000 -17.771267 -17.771267 -8.3323714e-08 -9.6799508e-08 -9.851286e-08 -5.4658773e-08 -17.771267 0 731100 -17.771267 -17.771267 5.4862856e-08 -4.900308e-09 1.2616695e-07 4.3321926e-08 -17.771267 0 731200 -17.771267 -17.771267 -1.9552158e-08 -1.2014757e-07 7.7745468e-08 -1.6254371e-08 -17.771267 0 731300 -17.771267 -17.771267 -9.1956968e-08 -1.4099827e-07 -3.7540064e-08 -9.7332571e-08 -17.771267 0 731377 -17.771267 -17.771267 4.765831e-08 1.1184144e-07 -2.1387401e-08 5.2520888e-08 -17.771267 0 Loop time of 4.02114 on 1 procs for 1383 steps with 116 atoms 71.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7706574447 -17.771267 -17.771267 Force two-norm initial, final = 0.13684 5.47281e-10 Force max component initial, final = 0.134531 4.76779e-10 Final line search alpha, max atom move = 1 4.76779e-10 Iterations, force evaluations = 1383 2762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7694 | 3.7694 | 3.7694 | 0.0 | 93.74 Neigh | 0.018336 | 0.018336 | 0.018336 | 0.0 | 0.46 Comm | 0.041087 | 0.041087 | 0.041087 | 0.0 | 1.02 Output | 0.00046253 | 0.00046253 | 0.00046253 | 0.0 | 0.01 Modify | 0.0021529 | 0.0021529 | 0.0021529 | 0.0 | 0.05 Other | | 0.1897 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 731377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731377 -17.765317 -17.765317 7.8392381 -1.920552 0.16157801 25.276688 -17.765317 0 731400 -17.765662 -17.765662 -0.59886977 -0.76689178 -0.48255314 -0.5471644 -17.765662 0 731500 -17.765712 -17.765712 0.046698181 0.062098718 -0.26463171 0.34262753 -17.765712 0 731600 -17.765713 -17.765713 -0.00063379659 0.00070094925 0.0031094784 -0.0057118175 -17.765713 0 731700 -17.765713 -17.765713 0.019360993 0.015628167 0.034808684 0.0076461284 -17.765713 0 731800 -17.765713 -17.765713 -0.00011050863 -0.00024781459 -0.00031595486 0.00023224357 -17.765713 0 731900 -17.765713 -17.765713 0.00032878897 0.00070355588 0.00063368681 -0.00035087578 -17.765713 0 732000 -17.765713 -17.765713 -6.3305285e-06 -8.9266901e-06 -7.0107169e-06 -3.0541784e-06 -17.765713 0 732021 -17.765713 -17.765713 5.3599186e-07 -4.1091671e-07 -1.6429441e-07 2.1831867e-06 -17.765713 0 Loop time of 2.03077 on 1 procs for 644 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7653173327 -17.7657131595 -17.7657131595 Force two-norm initial, final = 0.109635 2.06801e-08 Force max component initial, final = 0.10775 9.30659e-09 Final line search alpha, max atom move = 1 9.30659e-09 Iterations, force evaluations = 644 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9082 | 1.9082 | 1.9082 | 0.0 | 93.97 Neigh | 0.013651 | 0.013651 | 0.013651 | 0.0 | 0.67 Comm | 0.035785 | 0.035785 | 0.035785 | 0.0 | 1.76 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.00099945 | 0.00099945 | 0.00099945 | 0.0 | 0.05 Other | | 0.0719 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 732021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732021 -17.761269 -17.761269 5.9167171 -1.5746743 0.13004749 19.194778 -17.761269 0 732100 -17.761498 -17.761498 -1.4207498 -2.2986379 -1.4837306 -0.47988082 -17.761498 0 732200 -17.761501 -17.761501 -0.01340473 -0.03286119 0.0014296817 -0.008782683 -17.761501 0 732300 -17.761501 -17.761501 -0.044982602 -0.043004679 -0.1093305 0.017387373 -17.761501 0 732400 -17.761501 -17.761501 -0.0049473673 -0.010109176 -0.0048127726 7.9846145e-05 -17.761501 0 732500 -17.761501 -17.761501 0.0012874336 0.0066725687 -0.0011579509 -0.001652317 -17.761501 0 732600 -17.761501 -17.761501 0.0078711693 0.0130725 0.0010288498 0.0095121581 -17.761501 0 732700 -17.761501 -17.761501 -0.0011061643 -0.0024911959 -0.00011201444 -0.00071528245 -17.761501 0 732751 -17.761501 -17.761501 6.4896521e-05 8.2906353e-05 8.6464854e-05 2.5318356e-05 -17.761501 0 Loop time of 2.69054 on 1 procs for 730 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 = -17.7612694233 -17.7615010435 -17.7615010435 Force two-norm initial, final = 0.0833022 6.68056e-07 Force max component initial, final = 0.0818493 3.68778e-07 Final line search alpha, max atom move = 1 3.68778e-07 Iterations, force evaluations = 730 1457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5432 | 2.5432 | 2.5432 | 0.0 | 94.53 Neigh | 0.010659 | 0.010659 | 0.010659 | 0.0 | 0.40 Comm | 0.023936 | 0.023936 | 0.023936 | 0.0 | 0.89 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.0013227 | 0.0013227 | 0.0013227 | 0.0 | 0.05 Other | | 0.1111 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 732751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732751 -17.758451 -17.758451 4.0960564 -1.1451847 0.087566604 13.345787 -17.758451 0 732800 -17.758561 -17.758561 0.47289212 0.4155963 1.2865868 -0.28350675 -17.758561 0 732900 -17.758565 -17.758565 0.16618741 0.18197646 0.24301944 0.073566346 -17.758565 0 733000 -17.758565 -17.758565 0.11263685 0.13821368 0.11969603 0.08000083 -17.758565 0 733100 -17.758565 -17.758565 0.10886594 0.1459635 0.13738734 0.043246985 -17.758565 0 733200 -17.758565 -17.758565 0.002463261 0.0016552435 0.0042605089 0.0014740307 -17.758565 0 733300 -17.758565 -17.758565 -0.0010511431 -0.0043738029 -0.0030825923 0.0043029659 -17.758565 0 733400 -17.758565 -17.758565 0.00041634435 0.00093878588 0.00045672852 -0.00014648135 -17.758565 0 733421 -17.758565 -17.758565 0.00033983714 0.00010978207 0.00062676633 0.000282963 -17.758565 0 Loop time of 2.03571 on 1 procs for 670 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 = -17.7584513986 -17.7585651496 -17.7585651496 Force two-norm initial, final = 0.0579408 3.00683e-06 Force max component initial, final = 0.056922 2.67367e-06 Final line search alpha, max atom move = 1 2.67367e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8481 | 1.8481 | 1.8481 | 0.0 | 90.78 Neigh | 0.0062954 | 0.0062954 | 0.0062954 | 0.0 | 0.31 Comm | 0.068115 | 0.068115 | 0.068115 | 0.0 | 3.35 Output | 0.0002656 | 0.0002656 | 0.0002656 | 0.0 | 0.01 Modify | 0.0011659 | 0.0011659 | 0.0011659 | 0.0 | 0.06 Other | | 0.1118 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 733421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733421 -17.756818 -17.756818 2.3630165 -0.67007086 0.040425512 7.7186948 -17.756818 0 733500 -17.756855 -17.756855 -0.33469076 -0.67217591 0.11745613 -0.4493525 -17.756855 0 733600 -17.756856 -17.756856 -0.025144552 -0.039987592 0.0087983585 -0.044244422 -17.756856 0 733700 -17.756856 -17.756856 -0.097615446 -0.030377816 -0.10731726 -0.15515126 -17.756856 0 733800 -17.756857 -17.756857 -0.028094869 -0.060566379 -0.0079854135 -0.015732816 -17.756857 0 733900 -17.756857 -17.756857 -0.0051467172 -0.012838281 0.0028518466 -0.0054537169 -17.756857 0 734000 -17.756857 -17.756857 -0.00048205172 -0.00097183261 0.00068925609 -0.0011635786 -17.756857 0 734092 -17.756857 -17.756857 -0.00021923961 -9.7689545e-05 -0.00028917317 -0.00027085612 -17.756857 0 Loop time of 2.02555 on 1 procs for 671 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7568178845 -17.7568565795 -17.7568565795 Force two-norm initial, final = 0.0335153 1.85969e-06 Force max component initial, final = 0.0329271 1.23369e-06 Final line search alpha, max atom move = 1 1.23369e-06 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8889 | 1.8889 | 1.8889 | 0.0 | 93.25 Neigh | 0.0026376 | 0.0026376 | 0.0026376 | 0.0 | 0.13 Comm | 0.07198 | 0.07198 | 0.07198 | 0.0 | 3.55 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.05 Other | | 0.06073 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734092 -17.756342 -17.756342 0.69878123 -0.1789923 -0.0099525001 2.2852885 -17.756342 0 734100 -17.756345 -17.756345 0.068470459 0.046874195 0.04762793 0.11090925 -17.756345 0 734200 -17.756346 -17.756346 -0.040872879 -0.039879984 -0.033034618 -0.049704035 -17.756346 0 734300 -17.756346 -17.756346 -0.0030181085 0.013229902 -0.0049679371 -0.01731629 -17.756346 0 734400 -17.756346 -17.756346 0.0085092045 0.013541539 0.012618709 -0.00063263447 -17.756346 0 734500 -17.756346 -17.756346 -0.0038701439 -0.009918168 -1.807623e-05 -0.0016741875 -17.756346 0 734600 -17.756346 -17.756346 -8.0028189e-05 -1.7870949e-05 -7.9013593e-05 -0.00014320002 -17.756346 0 734700 -17.756346 -17.756346 -3.6187111e-05 -0.00012095385 3.4301956e-05 -2.1909435e-05 -17.756346 0 734798 -17.756346 -17.756346 -6.5976567e-09 -8.1060595e-09 2.7516245e-10 -1.1962073e-08 -17.756346 0 Loop time of 1.97079 on 1 procs for 706 steps with 116 atoms 72.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7563422724 -17.7563457267 -17.7563457267 Force two-norm initial, final = 0.0099167 1.25988e-08 Force max component initial, final = 0.00974975 3.42011e-09 Final line search alpha, max atom move = 0.5 1.71006e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7961 | 1.7961 | 1.7961 | 0.0 | 91.14 Neigh | 0.0017309 | 0.0017309 | 0.0017309 | 0.0 | 0.09 Comm | 0.036764 | 0.036764 | 0.036764 | 0.0 | 1.87 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.02 Modify | 0.0010076 | 0.0010076 | 0.0010076 | 0.0 | 0.05 Other | | 0.1348 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734798 -17.757017 -17.757017 -0.91362726 0.30437577 -0.058905755 -2.9863518 -17.757017 0 734800 -17.757018 -17.757018 -0.21483383 -0.24352703 -0.26665411 -0.13432036 -17.757018 0 734900 -17.757023 -17.757023 -0.001981479 -0.0033064078 -0.0015984212 -0.0010396079 -17.757023 0 735000 -17.757023 -17.757023 -0.0017272596 0.0006236424 -0.0037860627 -0.0020193585 -17.757023 0 735100 -17.757023 -17.757023 -0.0012423419 -0.0012518425 -0.00067845082 -0.0017967323 -17.757023 0 735189 -17.757023 -17.757023 -0.0012237757 -0.00033020156 -0.0021146212 -0.0012265043 -17.757023 0 Loop time of 1.41201 on 1 procs for 391 steps with 116 atoms 56.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7570173913 -17.7570233941 -17.7570233941 Force two-norm initial, final = 0.0129876 1.06822e-05 Force max component initial, final = 0.0127411 9.02158e-06 Final line search alpha, max atom move = 1 9.02158e-06 Iterations, force evaluations = 391 780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3599 | 1.3599 | 1.3599 | 0.0 | 96.31 Neigh | 0.0012348 | 0.0012348 | 0.0012348 | 0.0 | 0.09 Comm | 0.012533 | 0.012533 | 0.012533 | 0.0 | 0.89 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.05 Other | | 0.03756 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 735189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735189 -17.758856 -17.758856 -2.4945063 0.75785045 -0.10848663 -8.1328828 -17.758856 0 735200 -17.758892 -17.758892 -0.44715155 -0.65925166 -0.52538323 -0.15681975 -17.758892 0 735300 -17.758901 -17.758901 0.025521394 -0.26773995 0.14191375 0.20239038 -17.758901 0 735400 -17.758901 -17.758901 -0.010362915 -0.015681756 0.0093158165 -0.024722805 -17.758901 0 735500 -17.758901 -17.758901 0.017775294 0.038827486 0.040637522 -0.026139125 -17.758901 0 735600 -17.758901 -17.758901 0.00017377774 0.0018115228 -0.00068190079 -0.00060828881 -17.758901 0 735700 -17.758901 -17.758901 0.00049130638 -0.00057699752 0.00094859971 0.0011023169 -17.758901 0 735800 -17.758901 -17.758901 -0.00021170444 -0.00018347898 -0.00018849095 -0.0002631434 -17.758901 0 735900 -17.758901 -17.758901 -2.7522463e-06 -2.3468542e-06 -5.6145136e-06 -2.9537115e-07 -17.758901 0 736000 -17.758901 -17.758901 1.9429962e-06 3.6122925e-06 -1.4222461e-06 3.6389423e-06 -17.758901 0 736073 -17.758901 -17.758901 -7.3991343e-10 -5.3274765e-10 -8.6251233e-10 -8.244803e-10 -17.758901 0 Loop time of 3.26879 on 1 procs for 884 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 = -17.7588557075 -17.7589010623 -17.7589010623 Force two-norm initial, final = 0.0353369 8.29543e-12 Force max component initial, final = 0.0346971 3.67935e-12 Final line search alpha, max atom move = 1 3.67935e-12 Iterations, force evaluations = 884 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1208 | 3.1208 | 3.1208 | 0.0 | 95.47 Neigh | 0.0060558 | 0.0060558 | 0.0060558 | 0.0 | 0.19 Comm | 0.030282 | 0.030282 | 0.030282 | 0.0 | 0.93 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.01 Modify | 0.0016036 | 0.0016036 | 0.0016036 | 0.0 | 0.05 Other | | 0.1098 | | | 3.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 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 : 736073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736073 -17.761889 -17.761889 -4.056483 1.1616198 -0.15019801 -13.180871 -17.761889 0 736100 -17.761994 -17.761994 0.13917434 -1.1013967 1.5067144 0.012205288 -17.761994 0 736200 -17.762009 -17.762009 -0.17581988 -0.87600561 0.73111255 -0.38256657 -17.762009 0 736300 -17.76201 -17.76201 -0.023552041 -0.096591246 -0.0018627292 0.027797854 -17.76201 0 736400 -17.76201 -17.76201 -0.011597121 -0.049453558 -0.023085357 0.037747553 -17.76201 0 736500 -17.76201 -17.76201 -0.0036404683 0.0010432578 -0.0039779332 -0.0079867294 -17.76201 0 736600 -17.76201 -17.76201 0.00017761416 0.00064396996 0.00050224992 -0.00061337739 -17.76201 0 736700 -17.76201 -17.76201 6.7487685e-07 6.6973328e-07 9.8543102e-07 3.6946624e-07 -17.76201 0 736779 -17.76201 -17.76201 1.0962135e-09 4.0279407e-08 -3.445657e-08 -2.5341963e-09 -17.76201 0 Loop time of 2.74126 on 1 procs for 706 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7618889208 -17.7620104983 -17.7620104983 Force two-norm initial, final = 0.0572417 1.13411e-09 Force max component initial, final = 0.056227 2.24525e-10 Final line search alpha, max atom move = 0.5 1.12263e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5404 | 2.5404 | 2.5404 | 0.0 | 92.67 Neigh | 0.032458 | 0.032458 | 0.032458 | 0.0 | 1.18 Comm | 0.04144 | 0.04144 | 0.04144 | 0.0 | 1.51 Output | 0.00031614 | 0.00031614 | 0.00031614 | 0.0 | 0.01 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.05 Other | | 0.1252 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 736779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736779 -17.766167 -17.766167 -5.617261 1.4923314 -0.18742018 -18.156694 -17.766167 0 736800 -17.766368 -17.766368 -1.5497481 -0.67360793 -2.8806965 -1.09494 -17.766368 0 736900 -17.766402 -17.766402 -0.024566134 -0.11577047 -0.0082603212 0.050332394 -17.766402 0 737000 -17.766402 -17.766402 0.042434738 0.11209454 -0.038904602 0.054114276 -17.766402 0 737100 -17.766402 -17.766402 0.0048724063 0.0090620042 0.0043525688 0.0012026461 -17.766402 0 737200 -17.766402 -17.766402 -0.0001797584 0.001774224 -7.1005255e-05 -0.002242494 -17.766402 0 737271 -17.766402 -17.766402 0.00014772442 0.00041802238 0.0001008762 -7.5725325e-05 -17.766402 0 Loop time of 1.1627 on 1 procs for 492 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 = -17.7661669918 -17.7664024495 -17.7664024495 Force two-norm initial, final = 0.0788067 2.09966e-06 Force max component initial, final = 0.077439 1.7824e-06 Final line search alpha, max atom move = 1 1.7824e-06 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.041 | 1.041 | 1.041 | 0.0 | 89.53 Neigh | 0.041648 | 0.041648 | 0.041648 | 0.0 | 3.58 Comm | 0.015946 | 0.015946 | 0.015946 | 0.0 | 1.37 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.02 Modify | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.07 Other | | 0.06305 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 737271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737271 -17.771755 -17.771755 -7.1851753 1.7246985 -0.21283388 -23.06739 -17.771755 0 737300 -17.772105 -17.772105 2.7269238 6.303297 3.4219564 -1.544482 -17.772105 0 737400 -17.772143 -17.772143 0.14739463 0.27204576 0.092974368 0.077163765 -17.772143 0 737500 -17.772144 -17.772144 0.0033876697 -0.089765309 0.026453191 0.073475127 -17.772144 0 737600 -17.772144 -17.772144 -0.012016535 -0.035514693 -0.025999381 0.02546447 -17.772144 0 737700 -17.772144 -17.772144 -0.00033486322 0.00071216004 -0.00057967851 -0.0011370712 -17.772144 0 737800 -17.772144 -17.772144 -0.0001569878 -0.00014070898 -0.00031322191 -1.7032498e-05 -17.772144 0 737829 -17.772144 -17.772144 -0.001260458 -0.0023435447 -0.00055159717 -0.00088623217 -17.772144 0 Loop time of 1.89428 on 1 procs for 558 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7717554297 -17.77214361 -17.77214361 Force two-norm initial, final = 0.100056 1.10056e-05 Force max component initial, final = 0.0983588 9.98935e-06 Final line search alpha, max atom move = 1 9.98935e-06 Iterations, force evaluations = 558 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7614 | 1.7614 | 1.7614 | 0.0 | 92.99 Neigh | 0.014455 | 0.014455 | 0.014455 | 0.0 | 0.76 Comm | 0.02877 | 0.02877 | 0.02877 | 0.0 | 1.52 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.05 Other | | 0.08839 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 737829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737829 -17.778767 -17.778767 -8.033326 2.7970796 -0.10290996 -26.794148 -17.778767 0 737900 -17.7793 -17.7793 -0.0011891431 0.49579058 -0.53957178 0.040213768 -17.7793 0 738000 -17.779323 -17.779323 -0.024221035 -0.031290349 -0.23377008 0.19239733 -17.779323 0 738100 -17.779323 -17.779323 0.030303107 0.022882549 0.035863969 0.032162803 -17.779323 0 738200 -17.779324 -17.779324 0.0024788093 0.001256978 0.0035266707 0.0026527791 -17.779324 0 738300 -17.779324 -17.779324 0.001234252 0.00052980637 0.0015110011 0.0016619484 -17.779324 0 738358 -17.779324 -17.779324 6.977998e-06 1.4249688e-05 6.8574521e-05 -6.1890214e-05 -17.779324 0 Loop time of 1.68447 on 1 procs for 529 steps with 116 atoms 66.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7787669225 -17.7793235071 -17.7793235071 Force two-norm initial, final = 0.116605 4.28403e-07 Force max component initial, final = 0.114213 2.92215e-07 Final line search alpha, max atom move = 1 2.92215e-07 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5433 | 1.5433 | 1.5433 | 0.0 | 91.62 Neigh | 0.022028 | 0.022028 | 0.022028 | 0.0 | 1.31 Comm | 0.034875 | 0.034875 | 0.034875 | 0.0 | 2.07 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.05 Other | | 0.08312 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 738358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738358 -17.78724 -17.78724 -10.351343 1.7153837 -0.19619488 -32.573218 -17.78724 0 738400 -17.787992 -17.787992 0.44785018 1.3622058 -0.23424257 0.21558726 -17.787992 0 738500 -17.788043 -17.788043 -0.26009412 -0.54120327 0.036307936 -0.27538701 -17.788043 0 738600 -17.788049 -17.788049 -0.18924252 -0.21432637 -0.28260226 -0.070798924 -17.788049 0 738700 -17.788049 -17.788049 0.13063804 0.10697115 0.10919635 0.17574663 -17.788049 0 738800 -17.78805 -17.78805 0.0080783797 0.010947301 0.0049063265 0.008381512 -17.78805 0 738900 -17.78805 -17.78805 0.00011210471 0.0014463099 -0.00070387852 -0.00040611724 -17.78805 0 739000 -17.78805 -17.78805 0.00061260674 -0.0039017879 -0.0014255825 0.0071651906 -17.78805 0 739100 -17.78805 -17.78805 0.0050940664 0.009320636 0.0023353058 0.0036262575 -17.78805 0 739200 -17.78805 -17.78805 -0.0034901299 -0.0055138904 -0.00067267422 -0.0042838249 -17.78805 0 739300 -17.78805 -17.78805 -5.770464e-05 -0.0021406273 0.0006677619 0.0012997514 -17.78805 0 739400 -17.78805 -17.78805 0.00016254722 0.0006567233 -6.0871253e-05 -0.00010821038 -17.78805 0 739430 -17.78805 -17.78805 2.6798528e-06 2.8480691e-05 -1.5891061e-05 -4.5500713e-06 -17.78805 0 Loop time of 3.58581 on 1 procs for 1072 steps with 116 atoms 61.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7872397225 -17.7880495885 -17.7880495885 Force two-norm initial, final = 0.141058 5.53733e-07 Force max component initial, final = 0.138797 1.21297e-07 Final line search alpha, max atom move = 0.5 6.06486e-08 Iterations, force evaluations = 1072 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3061 | 3.3061 | 3.3061 | 0.0 | 92.20 Neigh | 0.062935 | 0.062935 | 0.062935 | 0.0 | 1.76 Comm | 0.036631 | 0.036631 | 0.036631 | 0.0 | 1.02 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.01 Modify | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 0.05 Other | | 0.1779 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 739430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739430 -17.797304 -17.797304 -11.172095 2.4631163 -0.04238205 -35.937019 -17.797304 0 739500 -17.798314 -17.798314 -0.31000829 -0.84523625 -0.37982836 0.29503975 -17.798314 0 739600 -17.798341 -17.798341 -0.011107407 -0.022554018 -0.022684575 0.011916372 -17.798341 0 739700 -17.798342 -17.798342 -0.018857004 -0.0061909442 -0.011998626 -0.038381442 -17.798342 0 739765 -17.798342 -17.798342 -0.00053549842 -0.0011245556 -8.9035185e-05 -0.00039290446 -17.798342 0 Loop time of 1.11136 on 1 procs for 335 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7973038088 -17.7983423988 -17.7983423988 Force two-norm initial, final = 0.155853 5.27644e-06 Force max component initial, final = 0.153061 4.7869e-06 Final line search alpha, max atom move = 1 4.7869e-06 Iterations, force evaluations = 335 669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0247 | 1.0247 | 1.0247 | 0.0 | 92.20 Neigh | 0.028007 | 0.028007 | 0.028007 | 0.0 | 2.52 Comm | 0.013317 | 0.013317 | 0.013317 | 0.0 | 1.20 Output | 8.9884e-05 | 8.9884e-05 | 8.9884e-05 | 0.0 | 0.01 Modify | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.05 Other | | 0.0447 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 739765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739765 -17.808909 -17.808909 -13.74999 0.44160903 0.20919062 -41.900769 -17.808909 0 739800 -17.810145 -17.810145 6.6040515 8.4502509 -0.096229058 11.458133 -17.810145 0 739900 -17.810266 -17.810266 0.70171707 -0.15092012 1.7696751 0.48639623 -17.810266 0 740000 -17.810279 -17.810279 -0.069636675 -0.044171289 -0.40505758 0.24031884 -17.810279 0 740100 -17.81028 -17.81028 -0.023699064 0.11854971 -0.20742525 0.017778348 -17.81028 0 740200 -17.81028 -17.81028 0.0032577399 0.035800378 0.0032181894 -0.029245348 -17.81028 0 740300 -17.81028 -17.81028 -0.00026180673 -9.1373202e-05 0.0092895449 -0.0099835919 -17.81028 0 740400 -17.81028 -17.81028 0.0070366724 0.017985226 0.0065791041 -0.0034543129 -17.81028 0 740500 -17.81028 -17.81028 0.01175882 0.027079972 -0.022548809 0.030745297 -17.81028 0 740600 -17.81028 -17.81028 7.6733085e-05 0.0018495216 -0.0011459376 -0.00047338473 -17.81028 0 740633 -17.81028 -17.81028 -0.00011374772 -5.7980331e-05 -0.00068213212 0.00039886928 -17.81028 0 Loop time of 2.80351 on 1 procs for 868 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 = -17.8089094766 -17.8102801827 -17.8102801827 Force two-norm initial, final = 0.181064 3.40969e-06 Force max component initial, final = 0.178375 2.90238e-06 Final line search alpha, max atom move = 1 2.90238e-06 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4907 | 2.4907 | 2.4907 | 0.0 | 88.84 Neigh | 0.099256 | 0.099256 | 0.099256 | 0.0 | 3.54 Comm | 0.048322 | 0.048322 | 0.048322 | 0.0 | 1.72 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.01 Modify | 0.0016234 | 0.0016234 | 0.0016234 | 0.0 | 0.06 Other | | 0.1633 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 86 Dangerous builds = 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 : 740633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740633 -17.822172 -17.822172 -15.837522 -2.2866763 0.24021659 -45.466105 -17.822172 0 740700 -17.823726 -17.823726 -0.56275979 -0.54572624 -1.038193 -0.10436013 -17.823726 0 740800 -17.823819 -17.823819 -0.055430449 -0.11240054 -0.094068458 0.040177655 -17.823819 0 740900 -17.823821 -17.823821 -0.088650271 -0.15891296 -0.0046509835 -0.10238686 -17.823821 0 741000 -17.823821 -17.823821 -0.0071869872 -0.030707725 -0.030932763 0.040079526 -17.823821 0 741100 -17.823821 -17.823821 0.014694586 0.026268657 0.033112584 -0.015297483 -17.823821 0 741200 -17.823821 -17.823821 0.0018532914 0.0027636339 0.0030022878 -0.00020604759 -17.823821 0 741300 -17.823821 -17.823821 -0.0016675788 -0.0027657663 -0.0055605803 0.0033236103 -17.823821 0 741400 -17.823821 -17.823821 0.0040909698 0.0039181313 0.0036035606 0.0047512173 -17.823821 0 741500 -17.823821 -17.823821 8.7777411e-05 -0.0061484806 0.00062297337 0.0057888395 -17.823821 0 741600 -17.823821 -17.823821 4.5943534e-06 3.1215086e-06 8.8404426e-07 9.7775073e-06 -17.823821 0 741700 -17.823821 -17.823821 -4.675467e-06 -1.0904256e-06 -7.5946723e-06 -5.3413033e-06 -17.823821 0 741740 -17.823821 -17.823821 -1.7431811e-07 -1.1501855e-07 -3.4124858e-07 -6.6687196e-08 -17.823821 0 Loop time of 3.5309 on 1 procs for 1107 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 = -17.8221724652 -17.8238209673 -17.8238209673 Force two-norm initial, final = 0.19668 2.00889e-09 Force max component initial, final = 0.193441 1.45102e-09 Final line search alpha, max atom move = 1 1.45102e-09 Iterations, force evaluations = 1107 2205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.154 | 3.154 | 3.154 | 0.0 | 89.32 Neigh | 0.071095 | 0.071095 | 0.071095 | 0.0 | 2.01 Comm | 0.054782 | 0.054782 | 0.054782 | 0.0 | 1.55 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.01 Modify | 0.0019217 | 0.0019217 | 0.0019217 | 0.0 | 0.05 Other | | 0.2487 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 741740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741740 -17.836669 -17.836669 -15.23298 -0.95030108 1.149012 -45.897651 -17.836669 0 741800 -17.838365 -17.838365 2.1807492 3.8031582 -0.56039179 3.2994813 -17.838365 0 741900 -17.838423 -17.838423 0.06674328 0.18413785 -0.02240868 0.038500664 -17.838423 0 742000 -17.838424 -17.838424 0.042651059 0.066023193 0.10305579 -0.04112581 -17.838424 0 742100 -17.838425 -17.838425 -0.073735702 -0.37808074 0.36772736 -0.21085373 -17.838425 0 742200 -17.838425 -17.838425 -0.009266704 -0.012865035 -0.020513292 0.0055782149 -17.838425 0 742300 -17.838425 -17.838425 -0.00021280257 -0.00035834578 0.00035088402 -0.00063094594 -17.838425 0 742400 -17.838425 -17.838425 0.00016748 0.00024525244 0.00017973313 7.7454446e-05 -17.838425 0 742402 -17.838425 -17.838425 -1.6988803e-05 -1.2409603e-05 -1.8790056e-05 -1.9766749e-05 -17.838425 0 Loop time of 1.91257 on 1 procs for 662 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8366694494 -17.8384247799 -17.8384247799 Force two-norm initial, final = 0.198488 1.49058e-07 Force max component initial, final = 0.195151 8.40515e-08 Final line search alpha, max atom move = 1 8.40515e-08 Iterations, force evaluations = 662 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7626 | 1.7626 | 1.7626 | 0.0 | 92.16 Neigh | 0.057771 | 0.057771 | 0.057771 | 0.0 | 3.02 Comm | 0.023118 | 0.023118 | 0.023118 | 0.0 | 1.21 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.02 Modify | 0.0051224 | 0.0051224 | 0.0051224 | 0.0 | 0.27 Other | | 0.06369 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 742402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742402 -17.851465 -17.851465 -15.240972 -2.812049 2.1211872 -45.032054 -17.851465 0 742500 -17.853166 -17.853166 -0.21560639 -0.46426547 -0.12916762 -0.053386073 -17.853166 0 742600 -17.853179 -17.853179 -0.054357574 0.065865423 -0.099523546 -0.1294146 -17.853179 0 742700 -17.853181 -17.853181 -0.019328358 -0.066956864 -0.01358688 0.022558669 -17.853181 0 742800 -17.853181 -17.853181 -0.069922402 -0.039392446 -0.11768606 -0.052688705 -17.853181 0 742900 -17.853181 -17.853181 6.1869937e-05 0.00016306755 -0.002317496 0.0023400383 -17.853181 0 742958 -17.853181 -17.853181 -0.00010293537 -8.0910054e-05 -4.1546025e-05 -0.00018635002 -17.853181 0 Loop time of 1.75077 on 1 procs for 556 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 = -17.8514652433 -17.8531814588 -17.8531814588 Force two-norm initial, final = 0.195214 1.59015e-06 Force max component initial, final = 0.191354 7.91936e-07 Final line search alpha, max atom move = 1 7.91936e-07 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5868 | 1.5868 | 1.5868 | 0.0 | 90.63 Neigh | 0.029753 | 0.029753 | 0.029753 | 0.0 | 1.70 Comm | 0.040154 | 0.040154 | 0.040154 | 0.0 | 2.29 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.01 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.05 Other | | 0.09301 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 742958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742958 -17.865308 -17.865308 -14.720862 -6.1189651 2.7331401 -40.77676 -17.865308 0 743000 -17.866641 -17.866641 -2.9689309 -5.2351194 -2.8532126 -0.81846073 -17.866641 0 743100 -17.866727 -17.866727 -0.04636011 0.03669909 -0.19765625 0.021876828 -17.866727 0 743200 -17.866727 -17.866727 0.032413781 0.04332552 0.0086216353 0.045294189 -17.866727 0 743300 -17.866727 -17.866727 0.053462038 0.01693401 0.080168695 0.063283408 -17.866727 0 743400 -17.866727 -17.866727 -0.0021124915 -0.0019466903 -0.0021021744 -0.0022886097 -17.866727 0 743500 -17.866727 -17.866727 -7.0602849e-05 -6.5082557e-05 -2.9816531e-05 -0.00011690946 -17.866727 0 743600 -17.866727 -17.866727 -2.2005777e-05 -7.8492604e-05 3.373117e-05 -2.1255898e-05 -17.866727 0 743682 -17.866727 -17.866727 -1.430794e-06 3.9343932e-06 4.2586217e-06 -1.2485397e-05 -17.866727 0 Loop time of 2.34791 on 1 procs for 724 steps with 116 atoms 65.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8653082665 -17.8667270081 -17.8667270081 Force two-norm initial, final = 0.178535 7.06075e-08 Force max component initial, final = 0.173173 5.30288e-08 Final line search alpha, max atom move = 0.5 2.65144e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1582 | 2.1582 | 2.1582 | 0.0 | 91.92 Neigh | 0.033052 | 0.033052 | 0.033052 | 0.0 | 1.41 Comm | 0.068093 | 0.068093 | 0.068093 | 0.0 | 2.90 Output | 0.00025439 | 0.00025439 | 0.00025439 | 0.0 | 0.01 Modify | 0.0013518 | 0.0013518 | 0.0013518 | 0.0 | 0.06 Other | | 0.08696 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 743682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743682 -17.87644 -17.87644 -11.396407 -8.0209067 5.4391518 -31.607467 -17.87644 0 743700 -17.877198 -17.877198 3.7478767 2.3568879 3.7914868 5.0952555 -17.877198 0 743800 -17.877343 -17.877343 -1.4413701 -1.3117726 -1.6877332 -1.3246045 -17.877343 0 743900 -17.877349 -17.877349 0.091751938 -0.036640578 0.2282503 0.083646088 -17.877349 0 744000 -17.877349 -17.877349 0.020053924 -0.044785009 -0.062319898 0.16726668 -17.877349 0 744100 -17.877349 -17.877349 0.0034352276 0.0062658479 0.00021678968 0.0038230452 -17.877349 0 744200 -17.877349 -17.877349 -9.5768372e-05 -0.00069018932 9.3627565e-05 0.00030925664 -17.877349 0 744264 -17.877349 -17.877349 -2.4962302e-05 1.2828574e-06 -3.5345848e-05 -4.0823916e-05 -17.877349 0 Loop time of 2.18669 on 1 procs for 582 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 = -17.8764404379 -17.8773492718 -17.8773492718 Force two-norm initial, final = 0.142684 2.465e-07 Force max component initial, final = 0.134163 1.73304e-07 Final line search alpha, max atom move = 1 1.73304e-07 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9428 | 1.9428 | 1.9428 | 0.0 | 88.85 Neigh | 0.054611 | 0.054611 | 0.054611 | 0.0 | 2.50 Comm | 0.048462 | 0.048462 | 0.048462 | 0.0 | 2.22 Output | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.01 Modify | 0.00092363 | 0.00092363 | 0.00092363 | 0.0 | 0.04 Other | | 0.1397 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 744264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744264 -17.883164 -17.883164 -6.8041469 -9.8287037 7.8296043 -18.413341 -17.883164 0 744300 -17.883424 -17.883424 0.11957453 0.24576898 0.044202199 0.0687524 -17.883424 0 744400 -17.883448 -17.883448 -0.1605958 0.22332366 -0.30623158 -0.39887948 -17.883448 0 744500 -17.883449 -17.883449 0.0049363129 -0.058336872 -0.016671445 0.089817255 -17.883449 0 744600 -17.883449 -17.883449 0.019447932 0.036889962 0.065992626 -0.04453879 -17.883449 0 744700 -17.883449 -17.883449 0.035040968 0.05673546 -0.0017099879 0.050097432 -17.883449 0 744788 -17.883449 -17.883449 -0.00070849996 -0.00029643966 -0.00078119606 -0.0010478642 -17.883449 0 Loop time of 2.20203 on 1 procs for 524 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 = -17.8831638068 -17.8834486821 -17.8834486821 Force two-norm initial, final = 0.0958031 7.13911e-06 Force max component initial, final = 0.0781266 4.44629e-06 Final line search alpha, max atom move = 1 4.44629e-06 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.036 | 2.036 | 2.036 | 0.0 | 92.46 Neigh | 0.01214 | 0.01214 | 0.01214 | 0.0 | 0.55 Comm | 0.07864 | 0.07864 | 0.07864 | 0.0 | 3.57 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0011663 | 0.0011663 | 0.0011663 | 0.0 | 0.05 Other | | 0.07386 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 744788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744788 -17.884507 -17.884507 -1.2940387 -10.652407 9.9425797 -3.1722884 -17.884507 0 744800 -17.884523 -17.884523 -0.6614418 0.25108231 -2.5725064 0.33709871 -17.884523 0 744900 -17.884524 -17.884524 -0.0082920081 -0.20362089 0.043125841 0.13561903 -17.884524 0 745000 -17.884524 -17.884524 0.049804653 0.0091386757 0.069531016 0.070744266 -17.884524 0 745100 -17.884524 -17.884524 0.0027155742 -0.0011782143 0.011092813 -0.001767876 -17.884524 0 745200 -17.884524 -17.884524 -0.00118568 -0.00052525354 -0.0017543603 -0.0012774263 -17.884524 0 745300 -17.884524 -17.884524 -1.2955518e-06 1.5158995e-05 -1.8553393e-05 -4.9225805e-07 -17.884524 0 745400 -17.884524 -17.884524 2.2042814e-06 4.2299963e-06 -1.1875732e-07 2.5016052e-06 -17.884524 0 745429 -17.884524 -17.884524 -8.0944383e-07 6.1698054e-07 -3.5151966e-07 -2.6937924e-06 -17.884524 0 Loop time of 2.25797 on 1 procs for 641 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 = -17.8845066599 -17.8845244728 -17.8845244728 Force two-norm initial, final = 0.0633158 1.47613e-08 Force max component initial, final = 0.045188 1.14273e-08 Final line search alpha, max atom move = 1 1.14273e-08 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1437 | 2.1437 | 2.1437 | 0.0 | 94.94 Neigh | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.03 Comm | 0.020561 | 0.020561 | 0.020561 | 0.0 | 0.91 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.01 Modify | 0.0011053 | 0.0011053 | 0.0011053 | 0.0 | 0.05 Other | | 0.09157 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745429 -17.881304 -17.881304 4.0366021 -9.4177577 11.175549 10.352015 -17.881304 0 745500 -17.881393 -17.881393 -0.027569753 -0.084559256 -0.30590038 0.30775038 -17.881393 0 745600 -17.881394 -17.881394 -0.0068288897 -0.014924508 -0.00085148384 -0.0047106767 -17.881394 0 745700 -17.881394 -17.881394 0.0024249129 -0.001357367 0.010423006 -0.0017909 -17.881394 0 745800 -17.881394 -17.881394 -0.0048174082 -0.019286532 -0.0074957162 0.012330023 -17.881394 0 745900 -17.881394 -17.881394 1.4566137e-05 -0.0011763568 -0.00056618321 0.0017862384 -17.881394 0 745962 -17.881394 -17.881394 -0.00027260081 -0.00078953567 -0.00055570984 0.0005274431 -17.881394 0 Loop time of 1.37182 on 1 procs for 533 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 = -17.8813035017 -17.881394406 -17.881394406 Force two-norm initial, final = 0.0764595 4.97491e-06 Force max component initial, final = 0.0474054 3.35028e-06 Final line search alpha, max atom move = 1 3.35028e-06 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2734 | 1.2734 | 1.2734 | 0.0 | 92.83 Neigh | 0.0069599 | 0.0069599 | 0.0069599 | 0.0 | 0.51 Comm | 0.022791 | 0.022791 | 0.022791 | 0.0 | 1.66 Output | 0.00022507 | 0.00022507 | 0.00022507 | 0.0 | 0.02 Modify | 0.00089931 | 0.00089931 | 0.00089931 | 0.0 | 0.07 Other | | 0.06753 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 745962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745962 -17.87541 -17.87541 6.9414611 -9.4761595 11.24483 19.055713 -17.87541 0 746000 -17.875669 -17.875669 0.14327171 1.0206399 -0.74940121 0.15857639 -17.875669 0 746100 -17.875679 -17.875679 0.055759747 0.00072140709 -0.27411704 0.44067488 -17.875679 0 746200 -17.875681 -17.875681 0.11946262 0.22039712 0.12638271 0.01160802 -17.875681 0 746300 -17.875682 -17.875682 0.082903783 -0.1638161 0.21082379 0.20170366 -17.875682 0 746400 -17.875684 -17.875684 0.064096819 0.10361272 0.038824545 0.049853189 -17.875684 0 746500 -17.875684 -17.875684 -0.0055829883 -0.005997111 -0.0057398385 -0.0050120153 -17.875684 0 746600 -17.875684 -17.875684 0.0089829208 0.009822625 0.0040968547 0.013029283 -17.875684 0 746700 -17.875684 -17.875684 0.00056633921 -0.00078276464 -0.0002157051 0.0026974874 -17.875684 0 746800 -17.875684 -17.875684 -0.0011305019 -0.0019925358 -0.0015206132 0.0001216433 -17.875684 0 746838 -17.875684 -17.875684 -0.00055410393 -0.0010400025 -0.001167779 0.00054546976 -17.875684 0 Loop time of 3.5686 on 1 procs for 876 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 = -17.8754095031 -17.8756840281 -17.8756840281 Force two-norm initial, final = 0.103334 7.29453e-06 Force max component initial, final = 0.0808414 4.9543e-06 Final line search alpha, max atom move = 1 4.9543e-06 Iterations, force evaluations = 876 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3234 | 3.3234 | 3.3234 | 0.0 | 93.13 Neigh | 0.031112 | 0.031112 | 0.031112 | 0.0 | 0.87 Comm | 0.027746 | 0.027746 | 0.027746 | 0.0 | 0.78 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.01 Modify | 0.0014732 | 0.0014732 | 0.0014732 | 0.0 | 0.04 Other | | 0.1844 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746838 -17.868514 -17.868514 8.009407 -8.2791106 9.550353 22.756979 -17.868514 0 746900 -17.868878 -17.868878 -0.082576603 -0.096026555 -0.01256555 -0.1391377 -17.868878 0 747000 -17.86889 -17.86889 -0.00059515555 0.004044153 -0.0072109279 0.0013813082 -17.86889 0 747100 -17.86889 -17.86889 -0.00069114155 -0.0011075347 -0.0012524414 0.00028655149 -17.86889 0 747200 -17.86889 -17.86889 0.00042184049 -0.00017994688 0.00087921891 0.00056624945 -17.86889 0 747220 -17.86889 -17.86889 -3.3626016e-05 7.1822726e-06 -0.00022521493 0.0001171546 -17.86889 0 Loop time of 1.18863 on 1 procs for 382 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 = -17.8685138432 -17.8688895368 -17.8688895368 Force two-norm initial, final = 0.112041 1.18045e-06 Force max component initial, final = 0.0965626 9.55753e-07 Final line search alpha, max atom move = 1 9.55753e-07 Iterations, force evaluations = 382 761 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0923 | 1.0923 | 1.0923 | 0.0 | 91.90 Neigh | 0.023386 | 0.023386 | 0.023386 | 0.0 | 1.97 Comm | 0.030647 | 0.030647 | 0.030647 | 0.0 | 2.58 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.02 Modify | 0.00068426 | 0.00068426 | 0.00068426 | 0.0 | 0.06 Other | | 0.04141 | | | 3.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 747220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747220 -17.861809 -17.861809 8.7220214 -6.545342 8.8448252 23.866581 -17.861809 0 747300 -17.862209 -17.862209 0.079879978 0.4117793 0.04425466 -0.21639403 -17.862209 0 747400 -17.862215 -17.862215 -0.28074082 0.14644627 -0.26032249 -0.72834625 -17.862215 0 747500 -17.862217 -17.862217 -0.13873384 -0.14279599 -0.0061583122 -0.26724721 -17.862217 0 747600 -17.862217 -17.862217 0.039484861 0.055519394 0.012116474 0.050818717 -17.862217 0 747700 -17.862217 -17.862217 0.036220904 0.021638508 0.05635962 0.030664584 -17.862217 0 747800 -17.862217 -17.862217 0.017593307 0.0080686632 0.023947265 0.020763994 -17.862217 0 747900 -17.862218 -17.862218 0.041246421 0.058246637 0.04225103 0.023241597 -17.862218 0 748000 -17.862218 -17.862218 -0.039301793 -0.089162253 -0.013911039 -0.014832087 -17.862218 0 748100 -17.862218 -17.862218 -0.011400259 -0.064837342 0.0081653683 0.022471197 -17.862218 0 748200 -17.862218 -17.862218 0.0040466272 -0.0042417033 0.0011496282 0.015231957 -17.862218 0 748300 -17.862218 -17.862218 0.0031106108 0.0045264798 0.0038032593 0.0010020932 -17.862218 0 748400 -17.862218 -17.862218 0.0011252242 0.0063889552 0.002372541 -0.0053858235 -17.862218 0 748500 -17.862218 -17.862218 -0.0011145873 -0.0021416137 0.00020323623 -0.0014053844 -17.862218 0 748600 -17.862218 -17.862218 -0.0012265048 -0.0032727323 0.0020701421 -0.002476924 -17.862218 0 748679 -17.862218 -17.862218 0.00036955668 0.00030074846 0.00046399756 0.00034392403 -17.862218 0 Loop time of 5.58493 on 1 procs for 1459 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 = -17.8618093581 -17.8622177 -17.8622177 Force two-norm initial, final = 0.113084 3.40204e-06 Force max component initial, final = 0.101294 1.96971e-06 Final line search alpha, max atom move = 1 1.96971e-06 Iterations, force evaluations = 1459 2914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2249 | 5.2249 | 5.2249 | 0.0 | 93.55 Neigh | 0.021316 | 0.021316 | 0.021316 | 0.0 | 0.38 Comm | 0.094574 | 0.094574 | 0.094574 | 0.0 | 1.69 Output | 0.00059199 | 0.00059199 | 0.00059199 | 0.0 | 0.01 Modify | 0.0028389 | 0.0028389 | 0.0028389 | 0.0 | 0.05 Other | | 0.2407 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 20 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748679 -17.856067 -17.856067 7.2938206 -5.0184202 7.0500673 19.849815 -17.856067 0 748700 -17.856311 -17.856311 -1.6897641 0.9957202 -2.7912955 -3.2737169 -17.856311 0 748800 -17.856347 -17.856347 -0.019032793 0.060241394 -0.15016055 0.032820778 -17.856347 0 748900 -17.856347 -17.856347 0.031625355 0.045831139 0.019123112 0.029921813 -17.856347 0 749000 -17.856347 -17.856347 -0.039244479 -0.018621728 -0.018414659 -0.080697049 -17.856347 0 749100 -17.856347 -17.856347 4.1616895e-05 -0.00019314107 -5.612306e-05 0.00037411481 -17.856347 0 749175 -17.856347 -17.856347 0.0001522197 -0.00034681702 0.00019691732 0.00060655879 -17.856347 0 Loop time of 1.52963 on 1 procs for 496 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 = -17.8560668055 -17.8563468318 -17.8563468318 Force two-norm initial, final = 0.0933317 3.16443e-06 Force max component initial, final = 0.0842697 2.57497e-06 Final line search alpha, max atom move = 1 2.57497e-06 Iterations, force evaluations = 496 989 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4389 | 1.4389 | 1.4389 | 0.0 | 94.07 Neigh | 0.027506 | 0.027506 | 0.027506 | 0.0 | 1.80 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 1.03 Output | 0.00016999 | 0.00016999 | 0.00016999 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.05 Other | | 0.04644 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 749175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749175 -17.851538 -17.851538 5.3472973 -4.2425518 4.8429621 15.441482 -17.851538 0 749200 -17.851688 -17.851688 -0.172953 -0.091100541 -0.16131488 -0.26644358 -17.851688 0 749300 -17.851708 -17.851708 0.030894434 0.023506253 0.07682712 -0.0076500695 -17.851708 0 749400 -17.851708 -17.851708 -0.0020373507 -0.0017990882 -0.0043751591 6.2195108e-05 -17.851708 0 749500 -17.851708 -17.851708 0.0012604839 0.0018190955 0.0027978987 -0.00083554257 -17.851708 0 749600 -17.851708 -17.851708 -0.00026309882 -2.5123219e-05 -0.00050346889 -0.00026070434 -17.851708 0 749700 -17.851708 -17.851708 -0.00035345616 -0.00079471981 0.00016353818 -0.00042918685 -17.851708 0 749774 -17.851708 -17.851708 -2.0011576e-05 -1.7247964e-05 -9.7454895e-06 -3.3041274e-05 -17.851708 0 Loop time of 1.66194 on 1 procs for 599 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 = -17.8515380165 -17.8517076671 -17.8517076671 Force two-norm initial, final = 0.0721213 1.65076e-07 Force max component initial, final = 0.0655692 1.40298e-07 Final line search alpha, max atom move = 1 1.40298e-07 Iterations, force evaluations = 599 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5539 | 1.5539 | 1.5539 | 0.0 | 93.50 Neigh | 0.010918 | 0.010918 | 0.010918 | 0.0 | 0.66 Comm | 0.035965 | 0.035965 | 0.035965 | 0.0 | 2.16 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.02 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.07 Other | | 0.05963 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 749774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749774 -17.848437 -17.848437 3.8762438 -2.3117368 3.4127416 10.527727 -17.848437 0 749800 -17.848509 -17.848509 0.031106142 -0.29750656 -0.15964341 0.55046839 -17.848509 0 749900 -17.848515 -17.848515 0.012119955 -0.15189921 0.051356853 0.13690223 -17.848515 0 750000 -17.848515 -17.848515 -0.09044234 -0.17550527 -0.070690616 -0.025131131 -17.848515 0 750100 -17.848516 -17.848516 -0.099548886 -0.22890592 -0.1502628 0.080522068 -17.848516 0 750200 -17.848516 -17.848516 -0.007103326 -0.0054018223 -0.0082551842 -0.0076529716 -17.848516 0 750300 -17.848516 -17.848516 -0.012281135 0.0018072698 -0.0069929758 -0.031657698 -17.848516 0 750400 -17.848516 -17.848516 -0.0079563226 -0.016258137 -0.0020362724 -0.0055745586 -17.848516 0 750500 -17.848516 -17.848516 -0.0055770238 -0.01225195 -0.0076155613 0.0031364401 -17.848516 0 750600 -17.848516 -17.848516 0.00031684641 0.00024190265 0.0001273307 0.00058130588 -17.848516 0 750641 -17.848516 -17.848516 -0.00015637567 0.00015959602 -6.0863048e-05 -0.00056785997 -17.848516 0 Loop time of 2.85194 on 1 procs for 867 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 = -17.8484372561 -17.8485163821 -17.8485163821 Force two-norm initial, final = 0.0487481 2.5564e-06 Force max component initial, final = 0.0447114 2.41167e-06 Final line search alpha, max atom move = 1 2.41167e-06 Iterations, force evaluations = 867 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6461 | 2.6461 | 2.6461 | 0.0 | 92.78 Neigh | 0.0062282 | 0.0062282 | 0.0062282 | 0.0 | 0.22 Comm | 0.063476 | 0.063476 | 0.063476 | 0.0 | 2.23 Output | 0.0003531 | 0.0003531 | 0.0003531 | 0.0 | 0.01 Modify | 0.0016544 | 0.0016544 | 0.0016544 | 0.0 | 0.06 Other | | 0.1341 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 750641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750641 -17.846839 -17.846839 2.2961071 -0.52169355 2.1249486 5.2850663 -17.846839 0 750700 -17.846858 -17.846858 0.067301439 0.015447147 0.1022096 0.084247575 -17.846858 0 750800 -17.846859 -17.846859 0.0030662655 0.058575005 -0.10455468 0.055178475 -17.846859 0 750900 -17.846859 -17.846859 -0.0055911631 -0.00030874824 -0.010022305 -0.0064424366 -17.846859 0 751000 -17.846859 -17.846859 0.0012158763 -0.0070428434 -0.00031013365 0.011000606 -17.846859 0 751100 -17.846859 -17.846859 -0.0014726241 -0.0017998176 -0.0026198392 1.7845444e-06 -17.846859 0 751200 -17.846859 -17.846859 -0.00046539796 0.00067477469 -0.00022094426 -0.0018500243 -17.846859 0 751300 -17.846859 -17.846859 1.7097785e-06 2.4467265e-06 3.9078923e-06 -1.2252833e-06 -17.846859 0 751318 -17.846859 -17.846859 1.3732963e-05 1.0796956e-05 7.6905984e-06 2.2711336e-05 -17.846859 0 Loop time of 2.24432 on 1 procs for 677 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 = -17.8468388319 -17.8468587899 -17.8468587899 Force two-norm initial, final = 0.0246522 1.11837e-07 Force max component initial, final = 0.0224485 9.64677e-08 Final line search alpha, max atom move = 1 9.64677e-08 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0825 | 2.0825 | 2.0825 | 0.0 | 92.79 Neigh | 0.0039375 | 0.0039375 | 0.0039375 | 0.0 | 0.18 Comm | 0.039769 | 0.039769 | 0.039769 | 0.0 | 1.77 Output | 0.0002439 | 0.0002439 | 0.0002439 | 0.0 | 0.01 Modify | 0.0012963 | 0.0012963 | 0.0012963 | 0.0 | 0.06 Other | | 0.1165 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 751318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751318 -17.846805 -17.846805 -0.44025827 -0.41299041 -0.4894952 -0.41828919 -17.846805 0 751400 -17.846805 -17.846805 0.0019506079 0.0062670516 -0.0046507193 0.0042354913 -17.846805 0 751500 -17.846805 -17.846805 0.0004597076 -0.0011176391 0.0009065331 0.0015902288 -17.846805 0 751600 -17.846805 -17.846805 7.5521247e-05 0.00035975909 -4.6210529e-05 -8.6984821e-05 -17.846805 0 751628 -17.846805 -17.846805 7.614132e-05 0.00013442132 0.0001791231 -8.5120455e-05 -17.846805 0 Loop time of 0.898213 on 1 procs for 310 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 = -17.8468046063 -17.846804785 -17.846804785 Force two-norm initial, final = 0.00327496 1.0339e-06 Force max component initial, final = 0.0020793 7.6088e-07 Final line search alpha, max atom move = 1 7.6088e-07 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8587 | 0.8587 | 0.8587 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0093095 | 0.0093095 | 0.0093095 | 0.0 | 1.04 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.06 Other | | 0.02958 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751628 -17.848444 -17.848444 -2.0514979 1.5946529 -2.0834405 -5.6657062 -17.848444 0 751700 -17.848467 -17.848467 -0.16214327 -0.29458251 -0.14686547 -0.044981845 -17.848467 0 751800 -17.848468 -17.848468 -0.018999539 -0.035396516 -0.014349927 -0.0072521751 -17.848468 0 751900 -17.848468 -17.848468 -0.025968445 -0.012642187 -0.0043527685 -0.06091038 -17.848468 0 752000 -17.848468 -17.848468 -0.0129342 0.00026478453 -0.014242563 -0.024824821 -17.848468 0 752100 -17.848468 -17.848468 -0.001536377 -0.0016825753 -0.0024991575 -0.00042739814 -17.848468 0 752200 -17.848468 -17.848468 -0.014958581 -0.018972277 -0.024868422 -0.001035045 -17.848468 0 752300 -17.848468 -17.848468 -0.0061560617 -0.0076692568 -0.0091994 -0.0015995283 -17.848468 0 752400 -17.848468 -17.848468 -0.00016899536 -0.00056138234 -0.0003391014 0.00039349765 -17.848468 0 752413 -17.848468 -17.848468 -9.0879521e-06 0.00013845798 -0.00019630349 3.0581655e-05 -17.848468 0 Loop time of 2.25763 on 1 procs for 785 steps with 116 atoms 73.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8484437329 -17.8484681125 -17.8484681125 Force two-norm initial, final = 0.0269114 1.43418e-06 Force max component initial, final = 0.0240667 8.33811e-07 Final line search alpha, max atom move = 1 8.33811e-07 Iterations, force evaluations = 785 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1196 | 2.1196 | 2.1196 | 0.0 | 93.88 Neigh | 0.0029051 | 0.0029051 | 0.0029051 | 0.0 | 0.13 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 1.13 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.01 Modify | 0.0015073 | 0.0015073 | 0.0015073 | 0.0 | 0.07 Other | | 0.1078 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752413 -17.851586 -17.851586 -3.8627292 2.4210907 -3.3665065 -10.642772 -17.851586 0 752500 -17.851673 -17.851673 0.01860411 0.067704734 0.013450378 -0.025342784 -17.851673 0 752600 -17.851674 -17.851674 0.026716489 0.03553756 0.019076873 0.025535036 -17.851674 0 752700 -17.851674 -17.851674 -0.0044481154 -0.0048103811 -0.0040483419 -0.0044856232 -17.851674 0 752800 -17.851674 -17.851674 -0.0027084969 0.010744308 -0.0023377301 -0.016532069 -17.851674 0 752900 -17.851674 -17.851674 -0.00075584814 -0.001297318 -0.0018017043 0.0008314779 -17.851674 0 753000 -17.851674 -17.851674 -3.0915026e-05 -9.1874446e-05 7.370685e-05 -7.4577481e-05 -17.851674 0 753100 -17.851674 -17.851674 -1.5203321e-05 1.6501565e-05 -4.3615488e-05 -1.8496041e-05 -17.851674 0 753119 -17.851674 -17.851674 -6.2760924e-09 -3.0843308e-08 7.1825476e-09 4.8324836e-09 -17.851674 0 Loop time of 1.67222 on 1 procs for 706 steps with 116 atoms 89.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8515863838 -17.8516735434 -17.8516735434 Force two-norm initial, final = 0.0492644 2.18702e-08 Force max component initial, final = 0.0452051 4.43245e-09 Final line search alpha, max atom move = 0.5 2.21622e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5264 | 1.5264 | 1.5264 | 0.0 | 91.28 Neigh | 0.032441 | 0.032441 | 0.032441 | 0.0 | 1.94 Comm | 0.022529 | 0.022529 | 0.022529 | 0.0 | 1.35 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.02 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.07 Other | | 0.08943 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 19 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 753119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753119 -17.856127 -17.856127 -5.0993964 4.1965892 -4.5857761 -14.909002 -17.856127 0 753200 -17.856297 -17.856297 -0.12622905 -0.081002179 0.59251001 -0.89019497 -17.856297 0 753300 -17.856302 -17.856302 -0.020763704 -0.027198961 -0.038688055 0.0035959027 -17.856302 0 753400 -17.856302 -17.856302 -0.02383124 0.030711393 -0.039432663 -0.062772449 -17.856302 0 753500 -17.856302 -17.856302 -0.004729033 -0.0083847843 -0.00067162469 -0.0051306901 -17.856302 0 753600 -17.856302 -17.856302 -0.00052929974 -0.0042993692 0.0060568583 -0.0033453883 -17.856302 0 753700 -17.856302 -17.856302 0.0013722863 0.0020409177 0.0042375209 -0.0021615798 -17.856302 0 753792 -17.856302 -17.856302 0.00037152725 0.001374996 -0.0006111962 0.00035078191 -17.856302 0 Loop time of 2.33543 on 1 procs for 673 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8561272142 -17.8563019548 -17.8563019548 Force two-norm initial, final = 0.0696492 6.81922e-06 Force max component initial, final = 0.0633178 5.83815e-06 Final line search alpha, max atom move = 1 5.83815e-06 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1812 | 2.1812 | 2.1812 | 0.0 | 93.40 Neigh | 0.010849 | 0.010849 | 0.010849 | 0.0 | 0.46 Comm | 0.036032 | 0.036032 | 0.036032 | 0.0 | 1.54 Output | 0.00031638 | 0.00031638 | 0.00031638 | 0.0 | 0.01 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.05 Other | | 0.1059 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 753792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 753792 -17.861885 -17.861885 -6.0218628 5.6852847 -6.2041772 -17.546696 -17.861885 0 753800 -17.862061 -17.862061 0.64349907 0.26075643 0.57546504 1.0942758 -17.862061 0 753900 -17.862143 -17.862143 0.068153662 0.25415011 0.31813607 -0.36782519 -17.862143 0 754000 -17.862144 -17.862144 -0.1367195 -0.13975065 -0.10890892 -0.16149895 -17.862144 0 754100 -17.862144 -17.862144 0.12480303 0.11844616 0.087227481 0.16873547 -17.862144 0 754200 -17.862146 -17.862146 0.0027416241 0.0064903026 0.0066770465 -0.0049424768 -17.862146 0 754300 -17.862146 -17.862146 -0.0032235941 0.0028338764 0.00027824439 -0.012782903 -17.862146 0 754400 -17.862146 -17.862146 -0.00097234901 -5.3239746e-05 -0.00031629294 -0.0025475144 -17.862146 0 754500 -17.862146 -17.862146 6.8771502e-07 -2.9195762e-05 -4.5674824e-05 7.6933731e-05 -17.862146 0 754600 -17.862146 -17.862146 -0.00019347057 -0.0007850816 -0.00012895938 0.00033362928 -17.862146 0 754700 -17.862146 -17.862146 -6.7847926e-07 5.9639397e-07 -9.9681022e-07 -1.6350215e-06 -17.862146 0 754761 -17.862146 -17.862146 -1.5001249e-06 -1.1845429e-06 -2.0851616e-06 -1.2306703e-06 -17.862146 0 Loop time of 2.55494 on 1 procs for 969 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 = -17.8618846094 -17.8621457032 -17.8621457032 Force two-norm initial, final = 0.0839541 1.14528e-08 Force max component initial, final = 0.0745072 8.85276e-09 Final line search alpha, max atom move = 1 8.85276e-09 Iterations, force evaluations = 969 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3322 | 2.3322 | 2.3322 | 0.0 | 91.28 Neigh | 0.014417 | 0.014417 | 0.014417 | 0.0 | 0.56 Comm | 0.032306 | 0.032306 | 0.032306 | 0.0 | 1.26 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.02 Modify | 0.0016031 | 0.0016031 | 0.0016031 | 0.0 | 0.06 Other | | 0.174 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 754761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754761 -17.868397 -17.868397 -8.2564576 4.7784589 -7.9610757 -21.586756 -17.868397 0 754800 -17.868746 -17.868746 0.08042213 -0.015842126 0.21813605 0.038972466 -17.868746 0 754900 -17.868759 -17.868759 -0.16826566 -0.54309679 -0.25546164 0.29376146 -17.868759 0 755000 -17.868762 -17.868762 -0.0089580695 0.17905583 -0.23494071 0.029010669 -17.868762 0 755100 -17.868764 -17.868764 0.0013434481 0.23027666 -0.3079417 0.081695385 -17.868764 0 755200 -17.868767 -17.868767 0.10534923 0.079461409 0.26874234 -0.032156057 -17.868767 0 755300 -17.868767 -17.868767 0.012235734 0.045489917 -0.045371327 0.036588611 -17.868767 0 755400 -17.868767 -17.868767 -0.022513962 -0.037224626 0.053596245 -0.083913504 -17.868767 0 755500 -17.868767 -17.868767 -0.024896792 -0.046774235 -0.037247472 0.0093313321 -17.868767 0 755600 -17.868767 -17.868767 0.00032577692 0.00054903278 -0.00016388639 0.00059218437 -17.868767 0 755700 -17.868767 -17.868767 -6.5189402e-05 -6.5358158e-05 0.00010073399 -0.00023094404 -17.868767 0 755735 -17.868767 -17.868767 4.9493066e-06 -1.0198638e-05 1.3284252e-05 1.1762306e-05 -17.868767 0 Loop time of 2.3338 on 1 procs for 974 steps with 116 atoms 91.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8683969981 -17.868767411 -17.868767411 Force two-norm initial, final = 0.101196 8.73173e-08 Force max component initial, final = 0.0916437 5.63848e-08 Final line search alpha, max atom move = 1 5.63848e-08 Iterations, force evaluations = 974 1947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1952 | 2.1952 | 2.1952 | 0.0 | 94.06 Neigh | 0.011978 | 0.011978 | 0.011978 | 0.0 | 0.51 Comm | 0.031887 | 0.031887 | 0.031887 | 0.0 | 1.37 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.02 Modify | 0.0016813 | 0.0016813 | 0.0016813 | 0.0 | 0.07 Other | | 0.09263 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 28 Dangerous builds = 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 : 755735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755735 -17.875113 -17.875113 -7.087914 7.6031672 -8.5590977 -20.307811 -17.875113 0 755800 -17.875446 -17.875446 -0.92258222 -0.49143479 -1.1473868 -1.1289251 -17.875446 0 755900 -17.875454 -17.875454 -0.0029417359 0.025106381 -0.010851189 -0.0230804 -17.875454 0 756000 -17.875454 -17.875454 0.057025692 0.016693448 0.047792068 0.10659156 -17.875454 0 756100 -17.875454 -17.875454 0.035345524 0.0187755 0.058783641 0.028477432 -17.875454 0 756200 -17.875454 -17.875454 0.0016354592 0.0047385537 0.00034208882 -0.00017426495 -17.875454 0 756300 -17.875454 -17.875454 -7.8954887e-05 -3.4227716e-05 -0.00014202052 -6.0616428e-05 -17.875454 0 756400 -17.875454 -17.875454 1.3111918e-05 5.46896e-06 1.6319347e-05 1.7547445e-05 -17.875454 0 756406 -17.875454 -17.875454 -1.9387959e-06 4.990599e-06 -3.1240366e-06 -7.6829502e-06 -17.875454 0 Loop time of 1.94022 on 1 procs for 671 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 = -17.8751131144 -17.8754542015 -17.8754542015 Force two-norm initial, final = 0.10033 5.96974e-08 Force max component initial, final = 0.0861892 3.26099e-08 Final line search alpha, max atom move = 1 3.26099e-08 Iterations, force evaluations = 671 1341 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7493 | 1.7493 | 1.7493 | 0.0 | 90.16 Neigh | 0.045273 | 0.045273 | 0.045273 | 0.0 | 2.33 Comm | 0.022754 | 0.022754 | 0.022754 | 0.0 | 1.17 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.01 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.06 Other | | 0.1214 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 756406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756406 -17.880618 -17.880618 -6.3898562 7.7862075 -10.246237 -16.709539 -17.880618 0 756500 -17.880847 -17.880847 0.19667842 -0.32993211 0.4409541 0.47901327 -17.880847 0 756600 -17.880852 -17.880852 0.066989924 0.11755454 -0.091266195 0.17468143 -17.880852 0 756700 -17.880853 -17.880853 0.018889456 -0.18566391 0.13902448 0.1033078 -17.880853 0 756800 -17.880853 -17.880853 -0.0063894985 -0.0074497889 -0.020979706 0.0092609994 -17.880853 0 756900 -17.880853 -17.880853 0.023224326 0.029559215 0.012080692 0.02803307 -17.880853 0 757000 -17.880853 -17.880853 -0.0017344738 -0.0073547655 -0.0040981598 0.0062495038 -17.880853 0 757100 -17.880853 -17.880853 -0.00043537717 -0.00079704442 0.00038807795 -0.00089716503 -17.880853 0 757130 -17.880853 -17.880853 -1.583564e-07 -4.0480548e-06 -2.724068e-06 6.2970536e-06 -17.880853 0 Loop time of 2.21173 on 1 procs for 724 steps with 116 atoms 69.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8806178714 -17.8808534294 -17.8808534294 Force two-norm initial, final = 0.0905496 8.81384e-08 Force max component initial, final = 0.0709016 2.67207e-08 Final line search alpha, max atom move = 0.5 1.33604e-08 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0786 | 2.0786 | 2.0786 | 0.0 | 93.98 Neigh | 0.027552 | 0.027552 | 0.027552 | 0.0 | 1.25 Comm | 0.022721 | 0.022721 | 0.022721 | 0.0 | 1.03 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010984 | 0.0010984 | 0.0010984 | 0.0 | 0.05 Other | | 0.08157 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757130 -17.883364 -17.883364 -2.8452917 9.9949193 -10.497571 -8.0332232 -17.883364 0 757200 -17.883426 -17.883426 0.044137221 0.099173728 0.0086297452 0.024608191 -17.883426 0 757300 -17.883427 -17.883427 0.0053339793 0.0053545375 0.00051699829 0.010130402 -17.883427 0 757400 -17.883427 -17.883427 0.0034155342 -0.0016095709 0.004499984 0.0073561894 -17.883427 0 757468 -17.883427 -17.883427 0.00033237545 -0.00015908946 0.00080034507 0.00035587075 -17.883427 0 Loop time of 0.801033 on 1 procs for 338 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 = -17.8833643813 -17.8834267956 -17.8834267956 Force two-norm initial, final = 0.070621 3.9646e-06 Force max component initial, final = 0.0445343 3.39578e-06 Final line search alpha, max atom move = 1 3.39578e-06 Iterations, force evaluations = 338 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74622 | 0.74622 | 0.74622 | 0.0 | 93.16 Neigh | 0.0028212 | 0.0028212 | 0.0028212 | 0.0 | 0.35 Comm | 0.0095937 | 0.0095937 | 0.0095937 | 0.0 | 1.20 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.02 Modify | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.06 Other | | 0.0418 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757468 -17.881588 -17.881588 2.1950947 10.788664 -9.8310776 5.6276974 -17.881588 0 757500 -17.88162 -17.88162 0.40700494 0.51055587 -0.24313771 0.95359666 -17.88162 0 757600 -17.881622 -17.881622 -0.026137533 -0.02986042 -0.029363953 -0.019188227 -17.881622 0 757700 -17.881622 -17.881622 0.0094728709 0.0023832064 0.0021365549 0.023898851 -17.881622 0 757800 -17.881622 -17.881622 0.00047856902 0.0012052532 0.0012123958 -0.00098194191 -17.881622 0 757900 -17.881622 -17.881622 -0.0015099126 -0.00097466962 -0.0018777051 -0.0016773631 -17.881622 0 757930 -17.881622 -17.881622 0.00011388478 5.4526346e-05 0.00014350476 0.00014362325 -17.881622 0 Loop time of 1.56075 on 1 procs for 462 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 = -17.8815878362 -17.8816215725 -17.8816215725 Force two-norm initial, final = 0.066524 1.08857e-06 Force max component initial, final = 0.0457654 6.09239e-07 Final line search alpha, max atom move = 1 6.09239e-07 Iterations, force evaluations = 462 922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4596 | 1.4596 | 1.4596 | 0.0 | 93.52 Neigh | 0.0066421 | 0.0066421 | 0.0066421 | 0.0 | 0.43 Comm | 0.018117 | 0.018117 | 0.018117 | 0.0 | 1.16 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.00099063 | 0.00099063 | 0.00099063 | 0.0 | 0.06 Other | | 0.07517 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 757930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757930 -17.874422 -17.874422 8.3619932 10.633099 -8.2333174 22.686198 -17.874422 0 758000 -17.874794 -17.874794 0.67323641 0.91474401 0.46991906 0.63504617 -17.874794 0 758100 -17.874804 -17.874804 0.032548674 0.06149489 -0.048651722 0.084802853 -17.874804 0 758200 -17.874805 -17.874805 0.00056773787 -0.034620547 -0.0031700932 0.039493854 -17.874805 0 758300 -17.874805 -17.874805 -7.0199458e-05 0.00014041046 0.00013480025 -0.00048580908 -17.874805 0 758400 -17.874805 -17.874805 0.00046651694 -0.00093476298 0.0031690797 -0.00083476588 -17.874805 0 758475 -17.874805 -17.874805 0.00048792082 0.00036061798 -0.00024124295 0.0013443874 -17.874805 0 Loop time of 1.78957 on 1 procs for 545 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8744222974 -17.874804595 -17.874804595 Force two-norm initial, final = 0.113458 7.12131e-06 Force max component initial, final = 0.0962405 5.70284e-06 Final line search alpha, max atom move = 1 5.70284e-06 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.664 | 1.664 | 1.664 | 0.0 | 92.98 Neigh | 0.015737 | 0.015737 | 0.015737 | 0.0 | 0.88 Comm | 0.019424 | 0.019424 | 0.019424 | 0.0 | 1.09 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.00098538 | 0.00098538 | 0.00098538 | 0.0 | 0.06 Other | | 0.08924 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 34 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 758475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758475 -17.862638 -17.862638 15.632471 10.857616 -5.1870482 41.226844 -17.862638 0 758500 -17.863622 -17.863622 -0.51932754 -0.54684285 -0.37840548 -0.63273429 -17.863622 0 758600 -17.863754 -17.863754 0.5036668 1.1772495 0.85694048 -0.5231896 -17.863754 0 758700 -17.863756 -17.863756 0.021202167 0.025031477 0.038645274 -7.0249029e-05 -17.863756 0 758800 -17.863756 -17.863756 0.056545081 0.078009325 0.13549562 -0.043869699 -17.863756 0 758900 -17.863756 -17.863756 0.0025898523 -0.0016185043 -0.0034360344 0.012824096 -17.863756 0 759000 -17.863756 -17.863756 0.00020246656 0.00017854676 0.00037097606 5.7876864e-05 -17.863756 0 759088 -17.863756 -17.863756 9.1574061e-06 1.0275743e-05 1.1106511e-05 6.0899643e-06 -17.863756 0 Loop time of 1.79644 on 1 procs for 613 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 = -17.8626379318 -17.8637562094 -17.8637562094 Force two-norm initial, final = 0.185165 8.63434e-08 Force max component initial, final = 0.174936 4.71535e-08 Final line search alpha, max atom move = 1 4.71535e-08 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6704 | 1.6704 | 1.6704 | 0.0 | 92.98 Neigh | 0.027073 | 0.027073 | 0.027073 | 0.0 | 1.51 Comm | 0.035581 | 0.035581 | 0.035581 | 0.0 | 1.98 Output | 0.00025487 | 0.00025487 | 0.00025487 | 0.0 | 0.01 Modify | 0.0010993 | 0.0010993 | 0.0010993 | 0.0 | 0.06 Other | | 0.06206 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 759088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759088 -17.84843 -17.84843 17.594702 6.247102 -3.6196697 50.156674 -17.84843 0 759100 -17.849782 -17.849782 -12.328201 -9.1379363 -14.860252 -12.986414 -17.849782 0 759200 -17.850117 -17.850117 0.10083651 0.90906532 0.017969704 -0.62452551 -17.850117 0 759300 -17.850119 -17.850119 0.054704055 0.031342947 0.10429574 0.028473479 -17.850119 0 759400 -17.85012 -17.85012 -0.0039554039 -0.0065808313 0.0068936436 -0.012179024 -17.85012 0 759500 -17.85012 -17.85012 0.00083016345 0.0046445178 -0.00065542743 -0.0014986001 -17.85012 0 759600 -17.85012 -17.85012 -0.0097664019 -0.0083810332 -0.010666673 -0.010251499 -17.85012 0 759700 -17.85012 -17.85012 0.00039345328 -0.0001246421 0.00025881716 0.0010461848 -17.85012 0 759749 -17.85012 -17.85012 -6.2744113e-05 0.0002212012 -0.00088868092 0.00047924738 -17.85012 0 Loop time of 2.03454 on 1 procs for 661 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 = -17.8484304449 -17.8501195618 -17.8501195618 Force two-norm initial, final = 0.219095 4.42055e-06 Force max component initial, final = 0.212921 3.77464e-06 Final line search alpha, max atom move = 1 3.77464e-06 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8239 | 1.8239 | 1.8239 | 0.0 | 89.65 Neigh | 0.026017 | 0.026017 | 0.026017 | 0.0 | 1.28 Comm | 0.026307 | 0.026307 | 0.026307 | 0.0 | 1.29 Output | 0.00031376 | 0.00031376 | 0.00031376 | 0.0 | 0.02 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.07 Other | | 0.1566 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 759749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759749 -17.833543 -17.833543 18.530226 2.4920804 -2.8308212 55.929418 -17.833543 0 759800 -17.835456 -17.835456 -1.821968 -2.345513 4.0409644 -7.1613553 -17.835456 0 759900 -17.835534 -17.835534 -0.092857912 -0.30543142 -0.27032383 0.29718152 -17.835534 0 760000 -17.835535 -17.835535 0.099907207 0.10144254 0.19290742 0.0053716617 -17.835535 0 760100 -17.835536 -17.835536 -0.080889757 -0.11990163 -0.016516479 -0.10625116 -17.835536 0 760200 -17.835539 -17.835539 0.012851425 0.021880952 -0.020060378 0.036733702 -17.835539 0 760300 -17.835539 -17.835539 0.00013345325 -0.00052442419 -0.00026398998 0.0011887739 -17.835539 0 760390 -17.835539 -17.835539 0.0008215968 0.0017686512 -3.4244243e-05 0.00073038339 -17.835539 0 Loop time of 2.50955 on 1 procs for 641 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8335427733 -17.8355385865 -17.8355385865 Force two-norm initial, final = 0.242414 8.57735e-06 Force max component initial, final = 0.237552 7.51725e-06 Final line search alpha, max atom move = 1 7.51725e-06 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2571 | 2.2571 | 2.2571 | 0.0 | 89.94 Neigh | 0.069085 | 0.069085 | 0.069085 | 0.0 | 2.75 Comm | 0.060977 | 0.060977 | 0.060977 | 0.0 | 2.43 Output | 0.00027418 | 0.00027418 | 0.00027418 | 0.0 | 0.01 Modify | 0.0012732 | 0.0012732 | 0.0012732 | 0.0 | 0.05 Other | | 0.1209 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 760390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760390 -17.819208 -17.819208 19.978664 2.8201102 -1.1574827 58.273365 -17.819208 0 760400 -17.820702 -17.820702 14.953528 8.5022654 8.4786014 27.879718 -17.820702 0 760500 -17.821259 -17.821259 4.3328768 4.86929 4.8794793 3.2498613 -17.821259 0 760600 -17.821278 -17.821278 0.10571617 -0.03862951 0.21894303 0.13683498 -17.821278 0 760700 -17.821279 -17.821279 -0.036599953 -0.087714742 0.046825078 -0.068910196 -17.821279 0 760800 -17.821279 -17.821279 -0.016475882 -0.032033585 -0.020636208 0.0032421464 -17.821279 0 760900 -17.821279 -17.821279 0.00021521613 0.00037401705 0.00066720049 -0.00039556915 -17.821279 0 760990 -17.821279 -17.821279 -1.7830101e-05 -0.00018961788 0.00010598527 3.0142304e-05 -17.821279 0 Loop time of 1.94191 on 1 procs for 600 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 = -17.8192075675 -17.8212786874 -17.8212786874 Force two-norm initial, final = 0.252224 1.04118e-06 Force max component initial, final = 0.247645 8.06417e-07 Final line search alpha, max atom move = 1 8.06417e-07 Iterations, force evaluations = 600 1199 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.711 | 1.711 | 1.711 | 0.0 | 88.11 Neigh | 0.039241 | 0.039241 | 0.039241 | 0.0 | 2.02 Comm | 0.071676 | 0.071676 | 0.071676 | 0.0 | 3.69 Output | 0.00021672 | 0.00021672 | 0.00021672 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.06 Other | | 0.1187 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 69 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 : 760990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760990 -17.806389 -17.806389 18.204065 0.2264182 -0.71557523 55.101353 -17.806389 0 761000 -17.807711 -17.807711 13.670714 6.8274233 7.3533609 26.831356 -17.807711 0 761100 -17.808215 -17.808215 0.5769131 0.18876762 0.82616605 0.71580564 -17.808215 0 761200 -17.808223 -17.808223 -0.10850427 -0.1222392 -0.08801552 -0.11525808 -17.808223 0 761300 -17.808224 -17.808224 -0.025897073 -0.029820388 -0.0080365414 -0.039834288 -17.808224 0 761400 -17.808224 -17.808224 0.064007624 0.06757906 0.080000346 0.044443465 -17.808224 0 761500 -17.808224 -17.808224 0.031317369 0.032586751 0.0010503469 0.060315008 -17.808224 0 761600 -17.808224 -17.808224 0.0060725109 0.0075909322 0.0047166912 0.0059099093 -17.808224 0 761700 -17.808224 -17.808224 -0.0010761367 -0.0007510196 -0.0019637102 -0.00051368019 -17.808224 0 761800 -17.808224 -17.808224 8.1292874e-05 -0.0018927815 0.00036735317 0.001769307 -17.808224 0 761900 -17.808224 -17.808224 2.0590699e-05 2.3566569e-05 1.0412292e-05 2.7793235e-05 -17.808224 0 761976 -17.808224 -17.808224 2.5622701e-06 1.4335616e-06 -1.1616514e-06 7.4149001e-06 -17.808224 0 Loop time of 3.72944 on 1 procs for 986 steps with 116 atoms 54.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8063891536 -17.8082237933 -17.8082237933 Force two-norm initial, final = 0.23822 3.26908e-08 Force max component initial, final = 0.234315 3.15304e-08 Final line search alpha, max atom move = 1 3.15304e-08 Iterations, force evaluations = 986 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4341 | 3.4341 | 3.4341 | 0.0 | 92.08 Neigh | 0.038818 | 0.038818 | 0.038818 | 0.0 | 1.04 Comm | 0.047878 | 0.047878 | 0.047878 | 0.0 | 1.28 Output | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.01 Modify | 0.0019608 | 0.0019608 | 0.0019608 | 0.0 | 0.05 Other | | 0.2061 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 761976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761976 -17.795146 -17.795146 15.898077 -1.9617701 -0.35367781 50.009679 -17.795146 0 762000 -17.796464 -17.796464 0.62342135 -0.040696346 0.72482327 1.1861371 -17.796464 0 762100 -17.796641 -17.796641 -0.13976411 -0.10707147 -0.18225456 -0.1299663 -17.796641 0 762200 -17.796644 -17.796644 -0.041560954 -0.059923351 0.023069699 -0.087829211 -17.796644 0 762300 -17.796645 -17.796645 0.064012942 0.072805524 0.14529055 -0.026057243 -17.796645 0 762400 -17.796647 -17.796647 -0.017585484 -0.016233328 -0.010519533 -0.026003591 -17.796647 0 762500 -17.796647 -17.796647 0.013214659 0.029496559 0.020296645 -0.010149227 -17.796647 0 762600 -17.796647 -17.796647 0.0078535698 0.01103379 0.010731331 0.0017955888 -17.796647 0 762700 -17.796647 -17.796647 -0.0042472991 -0.0042489964 -0.0041548986 -0.0043380023 -17.796647 0 762800 -17.796647 -17.796647 -5.8787996e-05 -3.343009e-05 -5.2228375e-05 -9.0705522e-05 -17.796647 0 762875 -17.796647 -17.796647 1.8811443e-05 2.5084522e-05 1.2652457e-05 1.8697349e-05 -17.796647 0 Loop time of 2.53104 on 1 procs for 899 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 = -17.795145558 -17.7966467086 -17.7966467086 Force two-norm initial, final = 0.216372 1.74839e-07 Force max component initial, final = 0.212791 1.06803e-07 Final line search alpha, max atom move = 1 1.06803e-07 Iterations, force evaluations = 899 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3276 | 2.3276 | 2.3276 | 0.0 | 91.96 Neigh | 0.045425 | 0.045425 | 0.045425 | 0.0 | 1.79 Comm | 0.043182 | 0.043182 | 0.043182 | 0.0 | 1.71 Output | 0.00034642 | 0.00034642 | 0.00034642 | 0.0 | 0.01 Modify | 0.0012484 | 0.0012484 | 0.0012484 | 0.0 | 0.05 Other | | 0.1133 | | | 4.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 762875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762875 -17.795284 -17.795284 1.7022745 0.41741261 -0.62896414 5.3183751 -17.795284 0 762900 -17.795301 -17.795301 -0.13102562 -0.13381023 -0.054242288 -0.20502436 -17.795301 0 763000 -17.795303 -17.795303 -0.014225706 -0.013229452 -0.032364933 0.0029172662 -17.795303 0 763100 -17.795303 -17.795303 0.00083075023 0.00091846002 0.0045416162 -0.0029678255 -17.795303 0 763200 -17.795303 -17.795303 0.00057791544 -0.0011259269 -0.0017915721 0.0046512453 -17.795303 0 763270 -17.795303 -17.795303 -0.00054988554 -0.00062492441 -0.00047353341 -0.00055119881 -17.795303 0 Loop time of 1.27367 on 1 procs for 395 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7952841232 -17.7953032239 -17.7953032239 Force two-norm initial, final = 0.0232172 4.33823e-06 Force max component initial, final = 0.022642 2.66067e-06 Final line search alpha, max atom move = 1 2.66067e-06 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2164 | 1.2164 | 1.2164 | 0.0 | 95.51 Neigh | 0.0028403 | 0.0028403 | 0.0028403 | 0.0 | 0.22 Comm | 0.013948 | 0.013948 | 0.013948 | 0.0 | 1.10 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.00090933 | 0.00090933 | 0.00090933 | 0.0 | 0.07 Other | | 0.03939 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763270 -17.78414 -17.78414 13.402175 -2.5538277 -0.46589631 43.22625 -17.78414 0 763300 -17.785173 -17.785173 -0.29525081 0.35744797 -0.45737268 -0.78582772 -17.785173 0 763400 -17.785288 -17.785288 0.018200088 0.050402962 0.025346702 -0.021149399 -17.785288 0 763500 -17.785289 -17.785289 0.015709917 0.0038194742 0.0041291942 0.039181082 -17.785289 0 763600 -17.785289 -17.785289 0.017210184 0.021484846 0.037254 -0.007108294 -17.785289 0 763700 -17.785289 -17.785289 -0.000890847 -0.00073248542 0.0010104011 -0.0029504566 -17.785289 0 763797 -17.785289 -17.785289 0.00010676818 1.4889523e-05 0.00012507961 0.00018033542 -17.785289 0 Loop time of 1.62817 on 1 procs for 527 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 = -17.7841402048 -17.7852889603 -17.7852889603 Force two-norm initial, final = 0.187336 9.43917e-07 Force max component initial, final = 0.18404 7.67779e-07 Final line search alpha, max atom move = 1 7.67779e-07 Iterations, force evaluations = 527 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4936 | 1.4936 | 1.4936 | 0.0 | 91.74 Neigh | 0.028352 | 0.028352 | 0.028352 | 0.0 | 1.74 Comm | 0.017428 | 0.017428 | 0.017428 | 0.0 | 1.07 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00099659 | 0.00099659 | 0.00099659 | 0.0 | 0.06 Other | | 0.08759 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 763797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763797 -17.775993 -17.775993 11.968403 -2.1034265 0.045855348 37.962779 -17.775993 0 763800 -17.776053 -17.776053 6.4994784 3.7512762 3.1607343 12.586425 -17.776053 0 763900 -17.776859 -17.776859 -0.03771924 0.1177964 -0.22722978 -0.0037243314 -17.776859 0 764000 -17.776864 -17.776864 -0.099064812 0.044995416 -0.39598049 0.053790641 -17.776864 0 764100 -17.776864 -17.776864 0.063645858 0.054697223 0.065011916 0.071228434 -17.776864 0 764200 -17.776864 -17.776864 -0.013194547 0.042469286 -0.028720262 -0.053332666 -17.776864 0 764300 -17.776864 -17.776864 -0.0010552511 0.027734023 -0.040817664 0.0099178878 -17.776864 0 764400 -17.776864 -17.776864 -0.00035500687 -0.00076971929 -0.0016341619 0.0013388606 -17.776864 0 764500 -17.776864 -17.776864 -0.00064425641 4.7330176e-05 -0.00019992623 -0.0017801732 -17.776864 0 764600 -17.776864 -17.776864 1.2358439e-05 0.00027020249 0.00033981493 -0.0005729421 -17.776864 0 764665 -17.776864 -17.776864 -1.7000124e-05 -1.2727712e-06 -1.4377914e-06 -4.828981e-05 -17.776864 0 Loop time of 2.87532 on 1 procs for 868 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7759932947 -17.7768640615 -17.7768640615 Force two-norm initial, final = 0.164407 2.27334e-07 Force max component initial, final = 0.161708 2.05697e-07 Final line search alpha, max atom move = 1 2.05697e-07 Iterations, force evaluations = 868 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6769 | 2.6769 | 2.6769 | 0.0 | 93.10 Neigh | 0.047837 | 0.047837 | 0.047837 | 0.0 | 1.66 Comm | 0.072177 | 0.072177 | 0.072177 | 0.0 | 2.51 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.01 Modify | 0.0015974 | 0.0015974 | 0.0015974 | 0.0 | 0.06 Other | | 0.07645 | | | 2.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 36 Dangerous builds = 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 : 764665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764665 -17.769331 -17.769331 9.8290876 -2.0966939 0.092784064 31.491173 -17.769331 0 764700 -17.769879 -17.769879 -0.32017188 -0.10845275 -0.52513623 -0.32692665 -17.769879 0 764800 -17.769935 -17.769935 0.11042357 0.17688538 0.23238043 -0.0779951 -17.769935 0 764900 -17.769936 -17.769936 -0.02492798 -0.18351851 -0.08742064 0.19615521 -17.769936 0 765000 -17.769936 -17.769936 -0.046263359 -0.046117045 0.094157933 -0.18683096 -17.769936 0 765100 -17.769937 -17.769937 -0.014610766 -0.059135824 0.0070355463 0.0082679789 -17.769937 0 765200 -17.769937 -17.769937 -0.0036443741 -0.014379093 -0.014043357 0.017489328 -17.769937 0 765300 -17.769937 -17.769937 -0.0014061312 -0.005929605 -0.0006240261 0.0023352375 -17.769937 0 765400 -17.769937 -17.769937 -0.00018676393 0.00023254128 0.00053097609 -0.0013238092 -17.769937 0 765500 -17.769937 -17.769937 4.6716774e-05 2.7022445e-05 5.1821264e-05 6.1306612e-05 -17.769937 0 765600 -17.769937 -17.769937 -4.830009e-05 -0.00010720888 -1.8183071e-05 -1.9508317e-05 -17.769937 0 765672 -17.769937 -17.769937 2.1525261e-07 3.4784009e-07 9.2209495e-07 -6.2417721e-07 -17.769937 0 Loop time of 3.76688 on 1 procs for 1007 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 = -17.7693308366 -17.7699366463 -17.7699366463 Force two-norm initial, final = 0.136487 6.77731e-09 Force max component initial, final = 0.134201 3.93087e-09 Final line search alpha, max atom move = 1 3.93087e-09 Iterations, force evaluations = 1007 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4898 | 3.4898 | 3.4898 | 0.0 | 92.64 Neigh | 0.017289 | 0.017289 | 0.017289 | 0.0 | 0.46 Comm | 0.053723 | 0.053723 | 0.053723 | 0.0 | 1.43 Output | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.01 Modify | 0.0021563 | 0.0021563 | 0.0021563 | 0.0 | 0.06 Other | | 0.2034 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 765672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 765672 -17.764033 -17.764033 7.7965796 -1.8901274 0.09938987 25.180476 -17.764033 0 765700 -17.764382 -17.764382 -0.40013723 -0.48187556 -0.34977223 -0.3687639 -17.764382 0 765800 -17.764424 -17.764424 -0.030679402 0.25226968 0.10618884 -0.45049673 -17.764424 0 765900 -17.764425 -17.764425 0.048112845 0.13366348 0.034799667 -0.024124607 -17.764425 0 766000 -17.764425 -17.764425 0.053844495 0.095450649 0.07002888 -0.0039460438 -17.764425 0 766100 -17.764425 -17.764425 0.078667858 0.058389328 0.081798893 0.095815351 -17.764425 0 766200 -17.764425 -17.764425 0.00049339992 5.862748e-05 -0.0012971754 0.0027187477 -17.764425 0 766293 -17.764425 -17.764425 0.00022848849 -9.0944919e-05 9.4331194e-05 0.00068207921 -17.764425 0 Loop time of 1.89641 on 1 procs for 621 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 = -17.7640327026 -17.7644251686 -17.7644251686 Force two-norm initial, final = 0.109211 4.51217e-06 Force max component initial, final = 0.107348 2.90781e-06 Final line search alpha, max atom move = 1 2.90781e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7464 | 1.7464 | 1.7464 | 0.0 | 92.09 Neigh | 0.017238 | 0.017238 | 0.017238 | 0.0 | 0.91 Comm | 0.047673 | 0.047673 | 0.047673 | 0.0 | 2.51 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.0010054 | 0.0010054 | 0.0010054 | 0.0 | 0.05 Other | | 0.08395 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 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 : 766293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766293 -17.760021 -17.760021 5.8771731 -1.5501065 0.083490974 19.098135 -17.760021 0 766300 -17.760174 -17.760174 0.85231241 0.10167107 -0.23846405 2.6937302 -17.760174 0 766400 -17.760249 -17.760249 0.019513722 0.078095303 -0.13254976 0.11299563 -17.760249 0 766500 -17.76025 -17.76025 -0.13127343 -0.22189849 -0.061788689 -0.11013312 -17.76025 0 766578 -17.76025 -17.76025 -0.00069465557 -0.00078656726 -0.00043521518 -0.00086218426 -17.76025 0 Loop time of 0.898215 on 1 procs for 285 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 = -17.7600212339 -17.7602502945 -17.7602502945 Force two-norm initial, final = 0.0828777 6.12919e-06 Force max component initial, final = 0.0814431 3.67676e-06 Final line search alpha, max atom move = 1 3.67676e-06 Iterations, force evaluations = 285 569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80707 | 0.80707 | 0.80707 | 0.0 | 89.85 Neigh | 0.012138 | 0.012138 | 0.012138 | 0.0 | 1.35 Comm | 0.021256 | 0.021256 | 0.021256 | 0.0 | 2.37 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.02 Modify | 0.00043392 | 0.00043392 | 0.00043392 | 0.0 | 0.05 Other | | 0.05715 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 766578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766578 -17.757233 -17.757233 4.0608464 -1.1270832 0.054862182 13.25476 -17.757233 0 766600 -17.757331 -17.757331 0.064390691 0.15707396 0.067333367 -0.031235255 -17.757331 0 766700 -17.757343 -17.757343 -0.17646775 -0.18855578 -0.29951135 -0.041336113 -17.757343 0 766800 -17.757344 -17.757344 0.010881028 0.044813396 -0.12293777 0.11076746 -17.757344 0 766900 -17.757345 -17.757345 0.0062284452 0.061550302 -0.081902691 0.039037725 -17.757345 0 767000 -17.757345 -17.757345 -0.030582645 -0.041342609 -0.022431503 -0.027973823 -17.757345 0 767100 -17.757345 -17.757345 -0.020835412 -0.03593361 0.00025765574 -0.026830283 -17.757345 0 767200 -17.757345 -17.757345 -0.0015828942 -0.0032039669 0.0014166516 -0.0029613672 -17.757345 0 767300 -17.757345 -17.757345 0.0023666815 0.0012044475 0.0023983265 0.0034972704 -17.757345 0 767400 -17.757345 -17.757345 5.4937827e-06 0.00012764774 0.00070934533 -0.00082051172 -17.757345 0 767500 -17.757345 -17.757345 -1.9942463e-06 -2.3662763e-06 -2.5053553e-06 -1.1111073e-06 -17.757345 0 767512 -17.757345 -17.757345 2.3973481e-06 1.7654899e-06 1.7986868e-06 3.6278677e-06 -17.757345 0 Loop time of 2.84283 on 1 procs for 934 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 = -17.7572330275 -17.7573451342 -17.7573451342 Force two-norm initial, final = 0.0575426 2.25675e-08 Force max component initial, final = 0.0565378 1.54746e-08 Final line search alpha, max atom move = 1 1.54746e-08 Iterations, force evaluations = 934 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6673 | 2.6673 | 2.6673 | 0.0 | 93.83 Neigh | 0.021235 | 0.021235 | 0.021235 | 0.0 | 0.75 Comm | 0.054244 | 0.054244 | 0.054244 | 0.0 | 1.91 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.01 Modify | 0.0015745 | 0.0015745 | 0.0015745 | 0.0 | 0.06 Other | | 0.09815 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 767512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767512 -17.755622 -17.755622 2.3346122 -0.65681427 0.021166708 7.6394841 -17.755622 0 767600 -17.75566 -17.75566 -0.13791283 0.0016113391 -0.25024878 -0.16510105 -17.75566 0 767700 -17.75566 -17.75566 -0.00019421288 -0.0011683722 -0.006917289 0.0075030226 -17.75566 0 767800 -17.75566 -17.75566 0.00011118955 0.0092671878 -0.015032819 0.0060992003 -17.75566 0 767900 -17.75566 -17.75566 -0.0016388006 -0.0055016525 -1.1740152e-05 0.00059699082 -17.75566 0 768000 -17.75566 -17.75566 0.00016847056 -0.00089306057 0.00072966219 0.00066881006 -17.75566 0 768064 -17.75566 -17.75566 -0.001047792 -0.00054127538 -0.0020826681 -0.00051943258 -17.75566 0 Loop time of 1.63541 on 1 procs for 552 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 = -17.7556223632 -17.7556602458 -17.7556602458 Force two-norm initial, final = 0.0331696 9.50723e-06 Force max component initial, final = 0.0325915 8.88586e-06 Final line search alpha, max atom move = 1 8.88586e-06 Iterations, force evaluations = 552 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5329 | 1.5329 | 1.5329 | 0.0 | 93.73 Neigh | 0.0035703 | 0.0035703 | 0.0035703 | 0.0 | 0.22 Comm | 0.028439 | 0.028439 | 0.028439 | 0.0 | 1.74 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.01 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.06 Other | | 0.06925 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 768064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768064 -17.755163 -17.755163 0.67648036 -0.1716132 -0.017552223 2.2186065 -17.755163 0 768100 -17.755166 -17.755166 0.16087571 0.18999223 0.22160445 0.071030458 -17.755166 0 768200 -17.755166 -17.755166 0.022398996 0.039403358 0.049428341 -0.021634712 -17.755166 0 768300 -17.755166 -17.755166 -0.00053371821 0.001540017 0.0016507548 -0.0047919264 -17.755166 0 768400 -17.755166 -17.755166 -0.00053381701 -4.2176171e-05 -0.00021351219 -0.0013457627 -17.755166 0 768500 -17.755166 -17.755166 -0.00088210943 0.00029143081 -0.0020579407 -0.00087981839 -17.755166 0 768552 -17.755166 -17.755166 -3.8756291e-05 -6.4332337e-06 -7.1562557e-05 -3.8273082e-05 -17.755166 0 Loop time of 1.36157 on 1 procs for 488 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 = -17.7551626755 -17.7551659269 -17.7551659269 Force two-norm initial, final = 0.00962704 3.56705e-07 Force max component initial, final = 0.00946593 3.05338e-07 Final line search alpha, max atom move = 1 3.05338e-07 Iterations, force evaluations = 488 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2947 | 1.2947 | 1.2947 | 0.0 | 95.09 Neigh | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.11 Comm | 0.01609 | 0.01609 | 0.01609 | 0.0 | 1.18 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00085783 | 0.00085783 | 0.00085783 | 0.0 | 0.06 Other | | 0.04827 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 768552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768552 -17.755847 -17.755847 -0.92875313 0.30660222 -0.052463167 -3.0403984 -17.755847 0 768600 -17.755853 -17.755853 -0.051412832 -0.035192869 -0.060874016 -0.05817161 -17.755853 0 768700 -17.755853 -17.755853 -0.025582199 0.027199634 -0.0026412016 -0.10130503 -17.755853 0 768800 -17.755853 -17.755853 -0.0041087889 -0.029992668 0.011828383 0.005837919 -17.755853 0 768900 -17.755853 -17.755853 -0.025256746 -0.0447053 -0.0090617882 -0.022003149 -17.755853 0 769000 -17.755853 -17.755853 6.0870499e-05 0.00011506986 3.4534624e-05 3.3007016e-05 -17.755853 0 769100 -17.755853 -17.755853 8.7543697e-06 0.00020848402 -0.00014610461 -3.6116303e-05 -17.755853 0 769137 -17.755853 -17.755853 0.0005944922 2.3219198e-05 0.00065367923 0.0011065782 -17.755853 0 Loop time of 1.68321 on 1 procs for 585 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 = -17.7558469176 -17.755853137 -17.755853137 Force two-norm initial, final = 0.0132211 5.49167e-06 Force max component initial, final = 0.0129726 4.72147e-06 Final line search alpha, max atom move = 1 4.72147e-06 Iterations, force evaluations = 585 1169 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5828 | 1.5828 | 1.5828 | 0.0 | 94.03 Neigh | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.06 Comm | 0.017609 | 0.017609 | 0.017609 | 0.0 | 1.05 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0010476 | 0.0010476 | 0.0010476 | 0.0 | 0.06 Other | | 0.08054 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769137 -17.757688 -17.757688 -2.5019587 0.75467101 -0.0871769 -8.1733701 -17.757688 0 769200 -17.757732 -17.757732 -0.057064487 -0.055948815 -0.11190746 -0.0033371805 -17.757732 0 769300 -17.757733 -17.757733 -0.027178988 -0.057710601 -0.017000786 -0.0068255777 -17.757733 0 769400 -17.757733 -17.757733 -0.049243625 -0.039240417 -0.11169495 0.0032044875 -17.757733 0 769500 -17.757734 -17.757734 -0.064778665 -0.10058093 -0.028025854 -0.065729215 -17.757734 0 769600 -17.757734 -17.757734 0.00084050501 0.0068555757 0.0025813804 -0.0069154411 -17.757734 0 769700 -17.757734 -17.757734 2.2015687e-05 -2.7426964e-05 -0.00038702582 0.00048049985 -17.757734 0 769800 -17.757734 -17.757734 -2.0111218e-07 1.0661289e-06 -2.4696823e-08 -1.6447686e-06 -17.757734 0 769849 -17.757734 -17.757734 1.2277546e-07 1.1480978e-07 1.3041156e-07 1.2310504e-07 -17.757734 0 Loop time of 2.05974 on 1 procs for 712 steps with 116 atoms 69.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7576878856 -17.7577337094 -17.7577337094 Force two-norm initial, final = 0.0355102 1.81281e-09 Force max component initial, final = 0.0348722 5.56354e-10 Final line search alpha, max atom move = 0.5 2.78177e-10 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9269 | 1.9269 | 1.9269 | 0.0 | 93.55 Neigh | 0.019963 | 0.019963 | 0.019963 | 0.0 | 0.97 Comm | 0.022762 | 0.022762 | 0.022762 | 0.0 | 1.11 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.01 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.06 Other | | 0.08852 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 769849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769849 -17.760718 -17.760718 -4.0609335 1.1520054 -0.11971836 -13.215088 -17.760718 0 769900 -17.760834 -17.760834 0.21966224 0.42490024 0.16816391 0.065922573 -17.760834 0 770000 -17.76084 -17.76084 -0.0048044548 0.0036114794 -0.012991291 -0.0050335525 -17.76084 0 770100 -17.76084 -17.76084 -0.0024454492 -0.0020835881 -0.0025376881 -0.0027150713 -17.76084 0 770200 -17.76084 -17.76084 -0.00017266531 -0.00028591843 -4.0768133e-05 -0.00019130936 -17.76084 0 770300 -17.76084 -17.76084 1.6848323e-05 0.00013656651 -1.5444296e-05 -7.0577242e-05 -17.76084 0 770400 -17.76084 -17.76084 3.403204e-10 -4.5590399e-08 -1.6915323e-07 2.1576459e-07 -17.76084 0 770500 -17.76084 -17.76084 -7.0223366e-09 -1.0582008e-08 -7.3694754e-10 -9.7480539e-09 -17.76084 0 770514 -17.76084 -17.76084 4.1076906e-10 1.6644054e-09 1.227032e-10 -5.5480145e-10 -17.76084 0 Loop time of 2.6001 on 1 procs for 665 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 = -17.7607178702 -17.76084002 -17.76084002 Force two-norm initial, final = 0.0573857 1.38056e-11 Force max component initial, final = 0.0563768 7.09913e-12 Final line search alpha, max atom move = 1 7.09913e-12 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.423 | 2.423 | 2.423 | 0.0 | 93.19 Neigh | 0.044649 | 0.044649 | 0.044649 | 0.0 | 1.72 Comm | 0.023007 | 0.023007 | 0.023007 | 0.0 | 0.88 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011544 | 0.0011544 | 0.0011544 | 0.0 | 0.04 Other | | 0.1081 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 770514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770514 -17.764988 -17.764988 -5.6184088 1.4761226 -0.14490255 -18.186446 -17.764988 0 770600 -17.765223 -17.765223 0.025760799 0.031888915 0.017107641 0.028285842 -17.765223 0 770700 -17.765224 -17.765224 -0.0015381286 -0.023521198 0.040834263 -0.021927451 -17.765224 0 770800 -17.765224 -17.765224 -0.0036226273 0.0070840529 -0.0034827896 -0.014469145 -17.765224 0 770900 -17.765224 -17.765224 -0.0032216936 -0.0022068293 -0.0030002807 -0.0044579708 -17.765224 0 771000 -17.765224 -17.765224 -5.4214674e-05 0.00067628978 -0.00010174583 -0.00073718796 -17.765224 0 771025 -17.765224 -17.765224 8.6926194e-06 -0.00015677541 4.8905227e-05 0.00013394804 -17.765224 0 Loop time of 1.74095 on 1 procs for 511 steps with 116 atoms 61.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7649877619 -17.7652238724 -17.7652238724 Force two-norm initial, final = 0.0789296 1.29343e-06 Force max component initial, final = 0.0775711 6.68517e-07 Final line search alpha, max atom move = 1 6.68517e-07 Iterations, force evaluations = 511 1019 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6183 | 1.6183 | 1.6183 | 0.0 | 92.96 Neigh | 0.027112 | 0.027112 | 0.027112 | 0.0 | 1.56 Comm | 0.018172 | 0.018172 | 0.018172 | 0.0 | 1.04 Output | 0.00021982 | 0.00021982 | 0.00021982 | 0.0 | 0.01 Modify | 0.001055 | 0.001055 | 0.001055 | 0.0 | 0.06 Other | | 0.07607 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 771025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771025 -17.770565 -17.770565 -7.1855849 1.700597 -0.15807396 -23.099278 -17.770565 0 771100 -17.770937 -17.770937 -0.35377651 -0.57177028 -0.090863342 -0.3986959 -17.770937 0 771200 -17.770954 -17.770954 0.034898182 0.033017516 0.087409085 -0.015732054 -17.770954 0 771300 -17.770954 -17.770954 0.079975482 0.057003545 0.085713288 0.097209612 -17.770954 0 771400 -17.770954 -17.770954 0.0075060767 0.0073820358 0.005427797 0.0097083972 -17.770954 0 771500 -17.770954 -17.770954 0.0005990194 0.00024499989 0.00011369389 0.0014383644 -17.770954 0 771590 -17.770954 -17.770954 3.4291928e-05 -9.4727409e-05 -6.6008149e-06 0.00020420401 -17.770954 0 Loop time of 2.22939 on 1 procs for 565 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7705647897 -17.7709538522 -17.7709538522 Force two-norm initial, final = 0.100186 9.61048e-07 Force max component initial, final = 0.0985013 8.70775e-07 Final line search alpha, max atom move = 1 8.70775e-07 Iterations, force evaluations = 565 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0435 | 2.0435 | 2.0435 | 0.0 | 91.66 Neigh | 0.018411 | 0.018411 | 0.018411 | 0.0 | 0.83 Comm | 0.050496 | 0.050496 | 0.050496 | 0.0 | 2.26 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.01 Modify | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 0.06 Other | | 0.1155 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 771590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771590 -17.777553 -17.777553 -8.0297327 2.7781271 -0.041907586 -26.825418 -17.777553 0 771600 -17.777944 -17.777944 -4.4944575 -0.65282063 -1.9942228 -10.836329 -17.777944 0 771700 -17.778108 -17.778108 0.78468398 0.11066312 2.1790737 0.064315145 -17.778108 0 771800 -17.77811 -17.77811 0.0080738176 -0.023610073 0.045507624 0.0023239019 -17.77811 0 771900 -17.77811 -17.77811 -0.014093533 0.026453135 -0.063376366 -0.0053573675 -17.77811 0 772000 -17.77811 -17.77811 0.00089816699 0.0049777255 -0.0016072697 -0.00067595479 -17.77811 0 772100 -17.77811 -17.77811 -0.0050933789 -0.0066080921 -0.0050871701 -0.0035848745 -17.77811 0 772200 -17.77811 -17.77811 -0.0024548319 -0.0038104327 -0.0038442233 0.00029016042 -17.77811 0 772300 -17.77811 -17.77811 0.009100471 -0.0046050122 0.011030341 0.020876084 -17.77811 0 772400 -17.77811 -17.77811 -0.00099510951 -0.0073442333 0.0061511276 -0.0017922229 -17.77811 0 772500 -17.77811 -17.77811 3.3969759e-05 0.00066510574 -0.00069093545 0.00012773899 -17.77811 0 772529 -17.77811 -17.77811 -0.00011223575 -0.0011067347 0.00034155632 0.0004284711 -17.77811 0 Loop time of 2.93931 on 1 procs for 939 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 = -17.7775525217 -17.7781103482 -17.7781103482 Force two-norm initial, final = 0.116734 5.40085e-06 Force max component initial, final = 0.114354 4.71592e-06 Final line search alpha, max atom move = 1 4.71592e-06 Iterations, force evaluations = 939 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7327 | 2.7327 | 2.7327 | 0.0 | 92.97 Neigh | 0.018212 | 0.018212 | 0.018212 | 0.0 | 0.62 Comm | 0.046278 | 0.046278 | 0.046278 | 0.0 | 1.57 Output | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.01 Modify | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 0.05 Other | | 0.1402 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 772529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772529 -17.786034 -17.786034 -9.6223198 2.7091045 -0.042434527 -31.533629 -17.786034 0 772600 -17.786798 -17.786798 -0.067230805 -0.059402951 -0.10310386 -0.039185608 -17.786798 0 772700 -17.786832 -17.786832 0.055630647 -0.021413281 0.0099199815 0.17838524 -17.786832 0 772800 -17.786833 -17.786833 0.1221369 0.15938761 0.20354479 0.0034783034 -17.786833 0 772900 -17.786833 -17.786833 0.04735449 0.036249117 0.032526369 0.073287985 -17.786833 0 773000 -17.786833 -17.786833 -0.0087092307 -0.0027249344 -0.0028835301 -0.020519228 -17.786833 0 773100 -17.786833 -17.786833 0.0025264102 -0.0046066972 -0.0059646709 0.018150599 -17.786833 0 773200 -17.786833 -17.786833 0.0088383014 0.015946922 0.01517112 -0.0046031381 -17.786833 0 773300 -17.786833 -17.786833 -0.001651361 -0.0065104245 -0.0057819866 0.007338328 -17.786833 0 773346 -17.786833 -17.786833 -0.00049784878 -0.0002310113 -0.00063285531 -0.00062967974 -17.786833 0 Loop time of 3.52213 on 1 procs for 817 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 = -17.7860335062 -17.7868327332 -17.7868327332 Force two-norm initial, final = 0.136965 4.23512e-06 Force max component initial, final = 0.134376 2.69573e-06 Final line search alpha, max atom move = 1 2.69573e-06 Iterations, force evaluations = 817 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2569 | 3.2569 | 3.2569 | 0.0 | 92.47 Neigh | 0.055027 | 0.055027 | 0.055027 | 0.0 | 1.56 Comm | 0.031483 | 0.031483 | 0.031483 | 0.0 | 0.89 Output | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.01 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.05 Other | | 0.1768 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 74 Dangerous builds = 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 : 773346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773346 -17.796111 -17.796111 -11.214201 2.3934786 0.055813309 -36.091896 -17.796111 0 773400 -17.797041 -17.797041 0.84283703 2.4435928 3.4717251 -3.3868069 -17.797041 0 773500 -17.79715 -17.79715 0.29755485 0.4836259 -0.044750518 0.45378918 -17.79715 0 773600 -17.797153 -17.797153 -0.012515593 0.3646032 -0.14652221 -0.25562778 -17.797153 0 773700 -17.797156 -17.797156 -0.75570246 -0.53162797 -1.2190687 -0.51641074 -17.797156 0 773800 -17.797158 -17.797158 0.017034245 0.11570721 0.012168369 -0.076772848 -17.797158 0 773900 -17.797158 -17.797158 0.029163232 0.027971021 0.024160851 0.035357824 -17.797158 0 774000 -17.797158 -17.797158 0.00097235539 0.00010030534 0.00098845128 0.0018283095 -17.797158 0 774081 -17.797158 -17.797158 -2.0560639e-08 1.5738745e-07 8.6063226e-08 -3.051326e-07 -17.797158 0 Loop time of 2.50938 on 1 procs for 735 steps with 116 atoms 59.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.796111314 -17.7971578288 -17.7971578288 Force two-norm initial, final = 0.156502 2.66255e-08 Force max component initial, final = 0.15373 6.83726e-09 Final line search alpha, max atom move = 1 6.83726e-09 Iterations, force evaluations = 735 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2682 | 2.2682 | 2.2682 | 0.0 | 90.39 Neigh | 0.069356 | 0.069356 | 0.069356 | 0.0 | 2.76 Comm | 0.039006 | 0.039006 | 0.039006 | 0.0 | 1.55 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.02 Modify | 0.0013382 | 0.0013382 | 0.0013382 | 0.0 | 0.05 Other | | 0.1311 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 95 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 : 774081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774081 -17.807727 -17.807727 -13.805405 0.41070453 0.30639261 -42.133312 -17.807727 0 774100 -17.808904 -17.808904 -1.6084805 -1.5741509 3.4543374 -6.7056279 -17.808904 0 774200 -17.80911 -17.80911 1.1749657 0.64092899 1.7229102 1.1610578 -17.80911 0 774300 -17.809115 -17.809115 -0.024530699 -0.09451903 -0.1770469 0.19797384 -17.809115 0 774400 -17.809116 -17.809116 0.018324543 0.043858794 -0.066934279 0.078049114 -17.809116 0 774500 -17.809116 -17.809116 -0.0031741885 -0.010194205 -0.0017801456 0.002451785 -17.809116 0 774600 -17.809116 -17.809116 -0.00060156722 0.00062146945 -0.0017096498 -0.0007165213 -17.809116 0 774698 -17.809116 -17.809116 -0.0010816488 -0.0015875589 -0.0005009312 -0.0011564563 -17.809116 0 Loop time of 1.92721 on 1 procs for 617 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 = -17.8077267794 -17.8091155748 -17.8091155748 Force two-norm initial, final = 0.182075 8.63722e-06 Force max component initial, final = 0.179375 6.75426e-06 Final line search alpha, max atom move = 1 6.75426e-06 Iterations, force evaluations = 617 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7519 | 1.7519 | 1.7519 | 0.0 | 90.90 Neigh | 0.051236 | 0.051236 | 0.051236 | 0.0 | 2.66 Comm | 0.03981 | 0.03981 | 0.03981 | 0.0 | 2.07 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.05 Other | | 0.08305 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 774698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774698 -17.821111 -17.821111 -15.614704 -1.6019744 0.56501215 -45.80715 -17.821111 0 774700 -17.821185 -17.821185 -4.0323831 -5.2405042 -5.366307 -1.4903382 -17.821185 0 774800 -17.822759 -17.822759 0.48064466 -1.4030049 3.1513461 -0.30640724 -17.822759 0 774900 -17.822792 -17.822792 -0.040912896 -0.01180419 -0.030571323 -0.080363176 -17.822792 0 775000 -17.822793 -17.822793 -0.046509055 -0.020414711 0.0072210959 -0.12633355 -17.822793 0 775100 -17.822793 -17.822793 -0.003200034 0.0016575799 -0.0062352378 -0.0050224441 -17.822793 0 775200 -17.822793 -17.822793 0.017638499 -0.0051613735 0.031506466 0.026570405 -17.822793 0 775300 -17.822793 -17.822793 -0.00016605866 -7.4740794e-05 -0.00023063149 -0.00019280371 -17.822793 0 775320 -17.822793 -17.822793 5.6361415e-05 8.3192798e-05 2.7426935e-05 5.8464513e-05 -17.822793 0 Loop time of 2.33137 on 1 procs for 622 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 = -17.8211111989 -17.8227928887 -17.8227928887 Force two-norm initial, final = 0.198041 4.60096e-07 Force max component initial, final = 0.1949 3.53716e-07 Final line search alpha, max atom move = 1 3.53716e-07 Iterations, force evaluations = 622 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1165 | 2.1165 | 2.1165 | 0.0 | 90.78 Neigh | 0.084155 | 0.084155 | 0.084155 | 0.0 | 3.61 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 1.12 Output | 0.00026464 | 0.00026464 | 0.00026464 | 0.0 | 0.01 Modify | 0.0014541 | 0.0014541 | 0.0014541 | 0.0 | 0.06 Other | | 0.103 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 775320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775320 -17.835844 -17.835844 -15.49391 -1.0915648 1.2787001 -46.668865 -17.835844 0 775400 -17.83761 -17.83761 0.52561453 0.28159108 1.5796998 -0.28444733 -17.83761 0 775500 -17.837656 -17.837656 0.1915085 0.13070568 0.30427935 0.13954047 -17.837656 0 775600 -17.837657 -17.837657 0.0082686996 0.051493866 -0.0188566 -0.0078311673 -17.837657 0 775700 -17.837657 -17.837657 -0.011674472 0.0076059903 -0.024947541 -0.017681864 -17.837657 0 775800 -17.837657 -17.837657 -0.0013039848 0.0012316712 -0.0045567132 -0.00058691243 -17.837657 0 775900 -17.837657 -17.837657 -0.00027247784 -0.00017738397 -0.00083793334 0.00019788381 -17.837657 0 776000 -17.837657 -17.837657 -1.9800265e-05 -5.8536267e-05 -4.9302948e-05 4.8438419e-05 -17.837657 0 776026 -17.837657 -17.837657 -6.836118e-08 -8.0527655e-08 -3.6553829e-08 -8.8002055e-08 -17.837657 0 Loop time of 1.85687 on 1 procs for 706 steps with 116 atoms 79.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8358437013 -17.8376568314 -17.8376568314 Force two-norm initial, final = 0.201847 2.52356e-08 Force max component initial, final = 0.198439 5.60018e-09 Final line search alpha, max atom move = 0.5 2.80009e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7255 | 1.7255 | 1.7255 | 0.0 | 92.93 Neigh | 0.028567 | 0.028567 | 0.028567 | 0.0 | 1.54 Comm | 0.024104 | 0.024104 | 0.024104 | 0.0 | 1.30 Output | 0.0126 | 0.0126 | 0.0126 | 0.0 | 0.68 Modify | 0.0012345 | 0.0012345 | 0.0012345 | 0.0 | 0.07 Other | | 0.06485 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 776026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776026 -17.851034 -17.851034 -16.040864 -3.810269 2.0949337 -46.407258 -17.851034 0 776100 -17.852817 -17.852817 -0.10531169 0.64960302 -1.0267066 0.061168488 -17.852817 0 776200 -17.852861 -17.852861 -0.22342056 0.33843209 -0.7633987 -0.24529505 -17.852861 0 776300 -17.852862 -17.852862 -0.027745078 -0.075729152 0.0019759144 -0.0094819965 -17.852862 0 776400 -17.852862 -17.852862 -0.0016821409 0.0019530955 -0.0018712532 -0.0051282649 -17.852862 0 776500 -17.852862 -17.852862 -5.8845246e-05 -0.00039824147 -5.1138782e-05 0.00027284451 -17.852862 0 776600 -17.852862 -17.852862 0.00017788486 0.00077387331 0.00013186737 -0.00037208609 -17.852862 0 776649 -17.852862 -17.852862 -0.00020071814 -0.00018953212 -0.00076524327 0.00035262096 -17.852862 0 Loop time of 1.83223 on 1 procs for 623 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 = -17.851034113 -17.852861956 -17.852861956 Force two-norm initial, final = 0.201434 3.67806e-06 Force max component initial, final = 0.197206 3.24996e-06 Final line search alpha, max atom move = 1 3.24996e-06 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6957 | 1.6957 | 1.6957 | 0.0 | 92.55 Neigh | 0.02704 | 0.02704 | 0.02704 | 0.0 | 1.48 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 1.19 Output | 0.00022984 | 0.00022984 | 0.00022984 | 0.0 | 0.01 Modify | 0.0011716 | 0.0011716 | 0.0011716 | 0.0 | 0.06 Other | | 0.08634 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 776649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776649 -17.865531 -17.865531 -15.021113 -6.061665 3.5963263 -42.598 -17.865531 0 776700 -17.86702 -17.86702 0.38921516 0.38022754 0.23448268 0.55293524 -17.86702 0 776800 -17.86709 -17.86709 -0.088878542 0.037436023 -0.10951631 -0.19455534 -17.86709 0 776900 -17.867092 -17.867092 -0.14067997 -0.47822252 0.065896398 -0.0097137748 -17.867092 0 777000 -17.867095 -17.867095 0.071068655 0.041313541 0.10937324 0.062519187 -17.867095 0 777100 -17.867097 -17.867097 0.018677244 0.083735078 0.00081273046 -0.028516077 -17.867097 0 777200 -17.867097 -17.867097 0.0033406 -0.015702961 0.021384359 0.0043404017 -17.867097 0 777300 -17.867097 -17.867097 -0.029261561 -0.025889242 -0.05735796 -0.004537482 -17.867097 0 777400 -17.867097 -17.867097 -0.01214093 -0.0077388428 -0.0098697721 -0.018814176 -17.867097 0 777500 -17.867097 -17.867097 0.0019193356 0.0015868442 3.8601566e-06 0.0041673025 -17.867097 0 777574 -17.867097 -17.867097 -0.00017596209 -0.00016109044 -0.00012526727 -0.00024152855 -17.867097 0 Loop time of 3.48719 on 1 procs for 925 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 = -17.8655307823 -17.8670974784 -17.8670974784 Force two-norm initial, final = 0.186541 1.40797e-06 Force max component initial, final = 0.18091 1.02585e-06 Final line search alpha, max atom move = 1 1.02585e-06 Iterations, force evaluations = 925 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2497 | 3.2497 | 3.2497 | 0.0 | 93.19 Neigh | 0.060402 | 0.060402 | 0.060402 | 0.0 | 1.73 Comm | 0.043489 | 0.043489 | 0.043489 | 0.0 | 1.25 Output | 0.00032473 | 0.00032473 | 0.00032473 | 0.0 | 0.01 Modify | 0.0017371 | 0.0017371 | 0.0017371 | 0.0 | 0.05 Other | | 0.1315 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 777574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777574 -17.877663 -17.877663 -13.14396 -8.412701 5.6250166 -36.644197 -17.877663 0 777600 -17.878617 -17.878617 8.9212581 4.7572141 6.195918 15.810642 -17.878617 0 777700 -17.878745 -17.878745 0.44557232 1.0684048 -0.31955161 0.58786374 -17.878745 0 777800 -17.878747 -17.878747 0.050178742 0.060824103 -0.01574342 0.10545554 -17.878747 0 777900 -17.878748 -17.878748 0.012523363 0.073222483 -0.053400537 0.017748143 -17.878748 0 778000 -17.878748 -17.878748 -0.016434453 -0.030118545 -0.0012574977 -0.017927317 -17.878748 0 778100 -17.878748 -17.878748 -0.0058798779 -0.017362633 0.006029685 -0.0063066859 -17.878748 0 778200 -17.878748 -17.878748 -8.021065e-05 -0.0018706785 0.0090713455 -0.0074412989 -17.878748 0 778300 -17.878748 -17.878748 -0.00023989244 -0.0018928396 0.0034059185 -0.0022327562 -17.878748 0 778400 -17.878748 -17.878748 9.2408035e-05 0.00010396843 7.3549349e-05 9.9706325e-05 -17.878748 0 778454 -17.878748 -17.878748 -4.7807404e-06 -6.4262158e-06 -3.9710335e-06 -3.9449719e-06 -17.878748 0 Loop time of 3.38585 on 1 procs for 880 steps with 116 atoms 63.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8776632931 -17.8787476663 -17.8787476663 Force two-norm initial, final = 0.163847 4.45565e-08 Force max component initial, final = 0.15554 2.72648e-08 Final line search alpha, max atom move = 1 2.72648e-08 Iterations, force evaluations = 880 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0453 | 3.0453 | 3.0453 | 0.0 | 89.94 Neigh | 0.041501 | 0.041501 | 0.041501 | 0.0 | 1.23 Comm | 0.092247 | 0.092247 | 0.092247 | 0.0 | 2.72 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.01 Modify | 0.030567 | 0.030567 | 0.030567 | 0.0 | 0.90 Other | | 0.1759 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 778454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778454 -17.885652 -17.885652 -8.0551697 -10.395716 8.1194402 -21.889233 -17.885652 0 778500 -17.886032 -17.886032 -0.2971318 0.90091262 -0.83498532 -0.95732269 -17.886032 0 778600 -17.886049 -17.886049 0.63201107 -0.16418038 0.7727025 1.2875111 -17.886049 0 778700 -17.886057 -17.886057 -0.1738916 0.044189537 0.11402199 -0.67988634 -17.886057 0 778800 -17.886058 -17.886058 -0.035829857 0.14879632 -0.10776734 -0.14851854 -17.886058 0 778900 -17.886059 -17.886059 0.0093780087 0.0028489487 -0.021925246 0.047210324 -17.886059 0 779000 -17.886059 -17.886059 0.021338017 0.018100222 0.031745348 0.014168483 -17.886059 0 779100 -17.886059 -17.886059 -0.0033933288 0.0011641459 -0.00096083722 -0.010383295 -17.886059 0 779200 -17.886059 -17.886059 0.0035561437 0.0070459446 0.0066009223 -0.0029784359 -17.886059 0 779300 -17.886059 -17.886059 6.3737115e-05 3.5825936e-05 3.1079344e-05 0.00012430606 -17.886059 0 779395 -17.886059 -17.886059 4.2888027e-06 1.8413926e-05 1.7295531e-05 -2.2843049e-05 -17.886059 0 Loop time of 3.42019 on 1 procs for 941 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 = -17.8856524546 -17.8860588965 -17.8860588965 Force two-norm initial, final = 0.109934 2.23967e-07 Force max component initial, final = 0.0928699 9.69242e-08 Final line search alpha, max atom move = 1 9.69242e-08 Iterations, force evaluations = 941 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1871 | 3.1871 | 3.1871 | 0.0 | 93.19 Neigh | 0.021059 | 0.021059 | 0.021059 | 0.0 | 0.62 Comm | 0.052781 | 0.052781 | 0.052781 | 0.0 | 1.54 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.01 Modify | 0.002099 | 0.002099 | 0.002099 | 0.0 | 0.06 Other | | 0.1567 | | | 4.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 779395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779395 -17.888256 -17.888256 -2.5903153 -11.373765 10.414059 -6.8112398 -17.888256 0 779400 -17.888281 -17.888281 -1.7345802 -9.6004599 -0.55184256 4.9485618 -17.888281 0 779500 -17.888304 -17.888304 0.05177619 -0.18310725 0.12866866 0.20976716 -17.888304 0 779600 -17.888304 -17.888304 -0.066373583 -0.19386865 -0.013934367 0.0086822686 -17.888304 0 779700 -17.888305 -17.888305 0.03563124 -0.035502755 0.038740841 0.10365563 -17.888305 0 779800 -17.888305 -17.888305 -0.0053412333 -0.0043853431 -0.0046411298 -0.0069972271 -17.888305 0 779900 -17.888305 -17.888305 -0.0027447711 -0.0060285379 -0.0055525596 0.0033467842 -17.888305 0 780000 -17.888305 -17.888305 0.0010723562 -0.0027743382 0.00090219264 0.0050892142 -17.888305 0 780100 -17.888305 -17.888305 6.8289993e-05 -0.00014267305 0.00026088738 8.6655641e-05 -17.888305 0 780200 -17.888305 -17.888305 1.675252e-05 3.5939082e-05 9.9688679e-06 4.3496089e-06 -17.888305 0 780269 -17.888305 -17.888305 -2.0901585e-06 -1.6682316e-06 -4.9302532e-06 3.280092e-07 -17.888305 0 Loop time of 2.12115 on 1 procs for 874 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 = -17.8882563123 -17.8883047139 -17.8883047139 Force two-norm initial, final = 0.0717338 3.65285e-08 Force max component initial, final = 0.0482437 2.09057e-08 Final line search alpha, max atom move = 1 2.09057e-08 Iterations, force evaluations = 874 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9872 | 1.9872 | 1.9872 | 0.0 | 93.69 Neigh | 0.005779 | 0.005779 | 0.005779 | 0.0 | 0.27 Comm | 0.027841 | 0.027841 | 0.027841 | 0.0 | 1.31 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.01 Modify | 0.0016651 | 0.0016651 | 0.0016651 | 0.0 | 0.08 Other | | 0.09837 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 780269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780269 -17.886044 -17.886044 2.5665222 -11.2011 11.852946 7.0477201 -17.886044 0 780300 -17.886092 -17.886092 0.104565 0.17435929 0.037809979 0.10152574 -17.886092 0 780400 -17.886094 -17.886094 -0.13663698 -0.13229493 -0.13333284 -0.14428318 -17.886094 0 780500 -17.886094 -17.886094 -0.076981655 -0.10028866 -0.071612566 -0.059043743 -17.886094 0 780600 -17.886094 -17.886094 -0.073133017 -0.064573558 -0.085970399 -0.068855095 -17.886094 0 780700 -17.886095 -17.886095 -0.00052781816 -0.00077018761 -2.3681934e-06 -0.00081089867 -17.886095 0 780714 -17.886095 -17.886095 -0.00054258132 0.00054617321 -0.0010367973 -0.0011371198 -17.886095 0 Loop time of 1.1353 on 1 procs for 445 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 = -17.8860442279 -17.8860947097 -17.8860947097 Force two-norm initial, final = 0.0755823 7.75069e-06 Force max component initial, final = 0.0502725 4.82279e-06 Final line search alpha, max atom move = 1 4.82279e-06 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0767 | 1.0767 | 1.0767 | 0.0 | 94.84 Neigh | 0.0037811 | 0.0037811 | 0.0037811 | 0.0 | 0.33 Comm | 0.013443 | 0.013443 | 0.013443 | 0.0 | 1.18 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.02 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.06 Other | | 0.04049 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780714 -17.880792 -17.880792 6.1727577 -9.433168 11.268069 16.683372 -17.880792 0 780800 -17.881006 -17.881006 0.16759041 0.21428993 0.26107457 0.027406736 -17.881006 0 780900 -17.881008 -17.881008 -0.0071559156 -0.0055980203 -0.0040071321 -0.011862594 -17.881008 0 781000 -17.881008 -17.881008 -0.0061786938 0.0019505562 -0.021909698 0.0014230603 -17.881008 0 781100 -17.881008 -17.881008 0.0073382264 -0.0014817727 0.005199154 0.018297298 -17.881008 0 781200 -17.881008 -17.881008 0.00069982309 0.002659294 -0.001647866 0.0010880412 -17.881008 0 781300 -17.881008 -17.881008 4.4655853e-05 5.2449323e-05 0.00018706988 -0.00010555165 -17.881008 0 781400 -17.881008 -17.881008 0.00011868937 -0.00025977046 0.0002429713 0.00037286727 -17.881008 0 781500 -17.881008 -17.881008 -2.5558921e-05 -3.1121594e-05 -2.0026302e-05 -2.5528867e-05 -17.881008 0 781600 -17.881008 -17.881008 -3.072857e-07 -5.3912178e-07 -1.1696923e-08 -3.7103841e-07 -17.881008 0 781700 -17.881008 -17.881008 1.4848481e-07 -1.7093004e-07 5.2788893e-07 8.8495537e-08 -17.881008 0 781716 -17.881008 -17.881008 1.9562559e-07 3.025335e-08 2.2638093e-07 3.3024247e-07 -17.881008 0 Loop time of 3.87469 on 1 procs for 1002 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 = -17.8807919873 -17.8810080683 -17.8810080683 Force two-norm initial, final = 0.0953269 1.70467e-09 Force max component initial, final = 0.0707651 1.4007e-09 Final line search alpha, max atom move = 1 1.4007e-09 Iterations, force evaluations = 1002 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6564 | 3.6564 | 3.6564 | 0.0 | 94.37 Neigh | 0.011329 | 0.011329 | 0.011329 | 0.0 | 0.29 Comm | 0.053899 | 0.053899 | 0.053899 | 0.0 | 1.39 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.01 Modify | 0.0025065 | 0.0025065 | 0.0025065 | 0.0 | 0.06 Other | | 0.1502 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 781716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781716 -17.874235 -17.874235 7.9351141 -8.6769363 11.171854 21.310424 -17.874235 0 781800 -17.874566 -17.874566 0.4060583 0.86804585 0.094570738 0.25555831 -17.874566 0 781900 -17.874569 -17.874569 0.082026621 -0.089516064 0.2089707 0.12662522 -17.874569 0 782000 -17.87457 -17.87457 0.1926201 0.38903245 0.090249341 0.098578504 -17.87457 0 782100 -17.874572 -17.874572 -0.010138699 0.0050782035 0.0051174543 -0.040611756 -17.874572 0 782200 -17.874572 -17.874572 -0.017186536 0.01673797 -0.023193884 -0.045103693 -17.874572 0 782300 -17.874572 -17.874572 -0.0017505476 -0.0015329488 -0.0013373562 -0.0023813376 -17.874572 0 782400 -17.874572 -17.874572 -8.6851517e-05 -6.1909661e-05 -0.00043016521 0.00023152032 -17.874572 0 782500 -17.874572 -17.874572 0.00054930616 0.00052020166 0.00066741039 0.00046030643 -17.874572 0 782600 -17.874572 -17.874572 -4.0590094e-07 -4.678405e-06 3.0856119e-07 3.152141e-06 -17.874572 0 782627 -17.874572 -17.874572 -3.4686794e-06 -1.7079349e-06 -4.7915099e-06 -3.9065932e-06 -17.874572 0 Loop time of 4.08846 on 1 procs for 911 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 = -17.8742353465 -17.8745720559 -17.8745720559 Force two-norm initial, final = 0.109944 2.80301e-08 Force max component initial, final = 0.090407 2.03293e-08 Final line search alpha, max atom move = 1 2.03293e-08 Iterations, force evaluations = 911 1821 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.825 | 3.825 | 3.825 | 0.0 | 93.56 Neigh | 0.0083632 | 0.0083632 | 0.0083632 | 0.0 | 0.20 Comm | 0.052489 | 0.052489 | 0.052489 | 0.0 | 1.28 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.01 Modify | 0.0025721 | 0.0025721 | 0.0025721 | 0.0 | 0.06 Other | | 0.1996 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 782627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782627 -17.867681 -17.867681 8.1203484 -7.0157234 9.6188054 21.757963 -17.867681 0 782700 -17.868017 -17.868017 -0.40508111 -0.83372082 0.25627108 -0.6377936 -17.868017 0 782800 -17.868027 -17.868027 -0.074032482 -0.047289796 -0.0083174 -0.16649025 -17.868027 0 782900 -17.868027 -17.868027 -0.031074936 -0.0019117693 -0.090432504 -0.00088053476 -17.868027 0 783000 -17.868028 -17.868028 -0.12286509 -0.054651665 -0.14782043 -0.16612318 -17.868028 0 783100 -17.868028 -17.868028 -0.018660597 0.004191711 -0.014586874 -0.045586628 -17.868028 0 783200 -17.868028 -17.868028 -0.0090906475 -0.011578251 -0.0070481026 -0.0086455889 -17.868028 0 783300 -17.868028 -17.868028 -0.0011115071 -0.00032249983 -0.010007125 0.006995104 -17.868028 0 783400 -17.868028 -17.868028 -0.00019028097 -0.00021441063 -0.00055995752 0.00020352525 -17.868028 0 783500 -17.868028 -17.868028 4.5604159e-06 -3.1306769e-06 -2.164111e-06 1.8976036e-05 -17.868028 0 783527 -17.868028 -17.868028 1.184458e-06 1.5155471e-06 1.2516184e-06 7.8620837e-07 -17.868028 0 Loop time of 3.39797 on 1 procs for 900 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 = -17.8676814936 -17.8680284925 -17.8680284925 Force two-norm initial, final = 0.106759 1.09676e-08 Force max component initial, final = 0.0923264 6.43361e-09 Final line search alpha, max atom move = 1 6.43361e-09 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2202 | 3.2202 | 3.2202 | 0.0 | 94.77 Neigh | 0.014923 | 0.014923 | 0.014923 | 0.0 | 0.44 Comm | 0.034126 | 0.034126 | 0.034126 | 0.0 | 1.00 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.01 Modify | 0.0021207 | 0.0021207 | 0.0021207 | 0.0 | 0.06 Other | | 0.1262 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783527 -17.861955 -17.861955 7.1973523 -5.353457 7.686914 19.2586 -17.861955 0 783600 -17.862205 -17.862205 0.7678239 1.1713683 0.60281178 0.52929163 -17.862205 0 783700 -17.862223 -17.862223 0.41854756 0.18886794 0.43373807 0.63303667 -17.862223 0 783800 -17.862223 -17.862223 0.024279894 0.031201064 0.031664966 0.0099736538 -17.862223 0 783900 -17.862223 -17.862223 0.0022297559 -0.0028139268 -0.016969229 0.026472423 -17.862223 0 784000 -17.862223 -17.862223 -0.00016538555 -0.0010695926 -0.0011405594 0.0017139954 -17.862223 0 784100 -17.862223 -17.862223 -3.2141238e-05 -1.5522476e-05 1.4250823e-05 -9.5152059e-05 -17.862223 0 784169 -17.862223 -17.862223 -2.892856e-06 1.9738195e-05 4.2450428e-06 -3.2661806e-05 -17.862223 0 Loop time of 1.735 on 1 procs for 642 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 = -17.8619552173 -17.8622230517 -17.8622230517 Force two-norm initial, final = 0.092252 1.67262e-07 Force max component initial, final = 0.0817426 1.38627e-07 Final line search alpha, max atom move = 1 1.38627e-07 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5995 | 1.5995 | 1.5995 | 0.0 | 92.19 Neigh | 0.017028 | 0.017028 | 0.017028 | 0.0 | 0.98 Comm | 0.02307 | 0.02307 | 0.02307 | 0.0 | 1.33 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.0012558 | 0.0012558 | 0.0012558 | 0.0 | 0.07 Other | | 0.09396 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 784169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 784169 -17.857419 -17.857419 5.3227387 -4.4470707 5.3201199 15.095167 -17.857419 0 784200 -17.857566 -17.857566 1.253433 0.46435964 1.7161243 1.579815 -17.857566 0 784300 -17.857579 -17.857579 0.2132972 -0.19457892 0.30749315 0.52697738 -17.857579 0 784400 -17.857582 -17.857582 -0.05311348 -0.10835187 0.14505466 -0.19604322 -17.857582 0 784500 -17.857583 -17.857583 -0.14009313 -0.050407353 -0.21581903 -0.154053 -17.857583 0 784600 -17.857584 -17.857584 0.050765797 0.049648063 0.01993306 0.082716266 -17.857584 0 784700 -17.857584 -17.857584 -0.025659758 0.013528146 -0.031153651 -0.059353769 -17.857584 0 784800 -17.857584 -17.857584 0.0086654573 -0.0094288835 0.019036456 0.016388799 -17.857584 0 784900 -17.857584 -17.857584 -0.00087746163 -9.6773553e-05 -0.001085088 -0.0014505233 -17.857584 0 785000 -17.857584 -17.857584 0.00023306202 1.6654336e-05 0.00036515364 0.00031737807 -17.857584 0 785100 -17.857584 -17.857584 -4.6499118e-05 -9.2213037e-05 -5.5135402e-05 7.851085e-06 -17.857584 0 785191 -17.857584 -17.857584 -2.7440125e-07 -6.8672765e-07 -1.986442e-07 6.2168112e-08 -17.857584 0 Loop time of 2.83748 on 1 procs for 1022 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8574194021 -17.8575839447 -17.8575839447 Force two-norm initial, final = 0.0715771 3.27005e-09 Force max component initial, final = 0.0640847 2.91609e-09 Final line search alpha, max atom move = 1 2.91609e-09 Iterations, force evaluations = 1022 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6657 | 2.6657 | 2.6657 | 0.0 | 93.94 Neigh | 0.0083511 | 0.0083511 | 0.0083511 | 0.0 | 0.29 Comm | 0.032998 | 0.032998 | 0.032998 | 0.0 | 1.16 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.01 Modify | 0.0018456 | 0.0018456 | 0.0018456 | 0.0 | 0.07 Other | | 0.1283 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785191 -17.854319 -17.854319 3.8651412 -2.4421557 3.7195351 10.318044 -17.854319 0 785200 -17.854372 -17.854372 0.41070719 1.4927345 -0.5701902 0.3095773 -17.854372 0 785300 -17.854395 -17.854395 0.36570124 0.42843997 0.078745019 0.58991873 -17.854395 0 785400 -17.854396 -17.854396 -0.037888862 -0.0093116109 -0.044782172 -0.059572803 -17.854396 0 785500 -17.854396 -17.854396 0.003087298 0.020396272 -0.008621989 -0.002512389 -17.854396 0 785600 -17.854396 -17.854396 -7.664957e-05 -0.00017599866 -9.5646459e-05 4.1696405e-05 -17.854396 0 785671 -17.854396 -17.854396 -2.7331087e-05 -8.3875927e-05 5.1216208e-06 -3.2389533e-06 -17.854396 0 Loop time of 1.38656 on 1 procs for 480 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 = -17.8543186234 -17.8543956886 -17.8543956886 Force two-norm initial, final = 0.0484285 7.04063e-07 Force max component initial, final = 0.0438111 3.56198e-07 Final line search alpha, max atom move = 1 3.56198e-07 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3054 | 1.3054 | 1.3054 | 0.0 | 94.15 Neigh | 0.0082979 | 0.0082979 | 0.0082979 | 0.0 | 0.60 Comm | 0.019494 | 0.019494 | 0.019494 | 0.0 | 1.41 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.02 Modify | 0.001219 | 0.001219 | 0.001219 | 0.0 | 0.09 Other | | 0.0519 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 16 Dangerous builds = 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 : 785671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785671 -17.852719 -17.852719 1.9113042 -1.1072135 1.8121883 5.0289377 -17.852719 0 785700 -17.852736 -17.852736 0.09420032 -0.025193835 0.24205842 0.065736379 -17.852736 0 785800 -17.852737 -17.852737 0.16988577 0.02393746 0.15071979 0.33500005 -17.852737 0 785900 -17.852737 -17.852737 -0.011833266 0.078919639 -0.096429998 -0.017989439 -17.852737 0 786000 -17.852737 -17.852737 0.0018253685 -0.028700275 0.032795334 0.0013810461 -17.852737 0 786100 -17.852737 -17.852737 0.016689573 0.021546182 0.0034345404 0.025087995 -17.852737 0 786200 -17.852737 -17.852737 0.021333127 0.01515664 0.027591551 0.021251192 -17.852737 0 786300 -17.852737 -17.852737 0.0043605347 0.0047626332 0.0028542112 0.0054647598 -17.852737 0 786400 -17.852737 -17.852737 -2.5515137e-05 0.00026890791 0.00019199186 -0.00053744518 -17.852737 0 786458 -17.852737 -17.852737 -3.0870369e-05 7.7898503e-05 -0.00011113119 -5.9378417e-05 -17.852737 0 Loop time of 2.21465 on 1 procs for 787 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 = -17.8527190503 -17.8527373472 -17.8527373472 Force two-norm initial, final = 0.0235238 1.13156e-06 Force max component initial, final = 0.0213558 4.71952e-07 Final line search alpha, max atom move = 1 4.71952e-07 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1109 | 2.1109 | 2.1109 | 0.0 | 95.32 Neigh | 0.0016191 | 0.0016191 | 0.0016191 | 0.0 | 0.07 Comm | 0.02464 | 0.02464 | 0.02464 | 0.0 | 1.11 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.01 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.06 Other | | 0.07581 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786458 -17.85271 -17.85271 -0.092050252 0.14201627 -0.073971076 -0.34419595 -17.85271 0 786500 -17.85271 -17.85271 -0.00171555 -0.001099562 -0.0014419938 -0.0026050942 -17.85271 0 786600 -17.85271 -17.85271 -7.4629717e-05 -3.6994325e-05 -4.7561703e-05 -0.00013933312 -17.85271 0 786700 -17.85271 -17.85271 -2.7299384e-05 -3.9275602e-05 -3.1133095e-05 -1.1489454e-05 -17.85271 0 786749 -17.85271 -17.85271 1.5708369e-07 1.5235734e-07 1.5374621e-07 1.6514753e-07 -17.85271 0 Loop time of 0.661092 on 1 procs for 291 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8527095739 -17.852709697 -17.852709697 Force two-norm initial, final = 0.0016501 1.55327e-09 Force max component initial, final = 0.00146174 7.01355e-10 Final line search alpha, max atom move = 1 7.01355e-10 Iterations, force evaluations = 291 581 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62028 | 0.62028 | 0.62028 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096631 | 0.0096631 | 0.0096631 | 0.0 | 1.46 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.02 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.08 Other | | 0.03051 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 786749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786749 -17.8543 -17.8543 -2.0484675 1.7321793 -2.2822955 -5.5952862 -17.8543 0 786800 -17.854323 -17.854323 -0.49695257 -1.0950371 -0.32742509 -0.068395569 -17.854323 0 786900 -17.854324 -17.854324 -0.068941406 0.063343607 -0.19026276 -0.079905067 -17.854324 0 787000 -17.854324 -17.854324 0.035704557 0.015184492 0.05443703 0.037492148 -17.854324 0 787100 -17.854324 -17.854324 -0.0058868094 -0.0026913348 -0.0081438521 -0.0068252413 -17.854324 0 787200 -17.854324 -17.854324 0.0076485017 0.0084388557 0.0058940836 0.0086125659 -17.854324 0 787300 -17.854324 -17.854324 4.2213347e-06 3.6140977e-06 1.1850512e-05 -2.8006061e-06 -17.854324 0 787374 -17.854324 -17.854324 3.7338834e-05 6.8471762e-06 -7.2580727e-07 0.00010589513 -17.854324 0 Loop time of 1.74793 on 1 procs for 625 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8542996617 -17.8543240346 -17.8543240346 Force two-norm initial, final = 0.0270859 4.51083e-07 Force max component initial, final = 0.0237622 4.49722e-07 Final line search alpha, max atom move = 1 4.49722e-07 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6228 | 1.6228 | 1.6228 | 0.0 | 92.84 Neigh | 0.0057099 | 0.0057099 | 0.0057099 | 0.0 | 0.33 Comm | 0.023172 | 0.023172 | 0.023172 | 0.0 | 1.33 Output | 0.00025105 | 0.00025105 | 0.00025105 | 0.0 | 0.01 Modify | 0.0013709 | 0.0013709 | 0.0013709 | 0.0 | 0.08 Other | | 0.09466 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 787374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787374 -17.857476 -17.857476 -3.5206037 3.1957525 -3.3385493 -10.419014 -17.857476 0 787400 -17.857554 -17.857554 -0.2943655 -0.47739503 -0.1346427 -0.27105877 -17.857554 0 787500 -17.857559 -17.857559 -0.069376766 -0.26639881 0.031023443 0.027245075 -17.857559 0 787600 -17.85756 -17.85756 -0.024622635 -0.072980929 0.028537416 -0.029424393 -17.85756 0 787700 -17.85756 -17.85756 -0.031123922 -0.078798338 -0.11532607 0.10075264 -17.85756 0 787800 -17.857561 -17.857561 0.00060943344 0.00074833876 0.00024642392 0.00083353763 -17.857561 0 787900 -17.857561 -17.857561 0.00015456283 -0.00051218232 -0.00080051319 0.001776384 -17.857561 0 788000 -17.857561 -17.857561 -5.5741384e-05 -8.0612244e-05 -9.8359179e-05 1.1747271e-05 -17.857561 0 788054 -17.857561 -17.857561 5.44854e-07 -8.6348068e-06 1.0444401e-06 9.2249287e-06 -17.857561 0 Loop time of 1.79175 on 1 procs for 680 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 = -17.8574762109 -17.8575609127 -17.8575609127 Force two-norm initial, final = 0.0491318 5.55697e-08 Force max component initial, final = 0.0442447 3.91752e-08 Final line search alpha, max atom move = 1 3.91752e-08 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6894 | 1.6894 | 1.6894 | 0.0 | 94.29 Neigh | 0.0092385 | 0.0092385 | 0.0092385 | 0.0 | 0.52 Comm | 0.024195 | 0.024195 | 0.024195 | 0.0 | 1.35 Output | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.01 Modify | 0.0014179 | 0.0014179 | 0.0014179 | 0.0 | 0.08 Other | | 0.06726 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 788054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788054 -17.862041 -17.862041 -4.7352782 4.7294315 -5.1472372 -13.788029 -17.862041 0 788100 -17.862204 -17.862204 0.037418323 -0.0039520661 -0.0018254285 0.11803246 -17.862204 0 788200 -17.862211 -17.862211 -0.12959763 -0.40116559 0.0082239375 0.0041487689 -17.862211 0 788300 -17.862211 -17.862211 -0.049289238 -0.14330256 0.091949886 -0.096515042 -17.862211 0 788400 -17.862211 -17.862211 -0.03376094 -0.075812621 0.052198453 -0.077668653 -17.862211 0 788500 -17.862211 -17.862211 0.0014749195 0.00041185477 0.003941577 7.1326593e-05 -17.862211 0 788600 -17.862211 -17.862211 0.0017149694 -0.00064973377 0.001707905 0.0040867371 -17.862211 0 788700 -17.862211 -17.862211 0.000720673 -0.0031848799 0.0026878924 0.0026590064 -17.862211 0 788794 -17.862211 -17.862211 -9.7469766e-05 1.2813786e-05 3.9549178e-06 -0.000309178 -17.862211 0 Loop time of 2.35502 on 1 procs for 740 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 = -17.8620405935 -17.8622114101 -17.8622114101 Force two-norm initial, final = 0.0666957 1.51331e-06 Force max component initial, final = 0.0585446 1.31282e-06 Final line search alpha, max atom move = 1 1.31282e-06 Iterations, force evaluations = 740 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2231 | 2.2231 | 2.2231 | 0.0 | 94.40 Neigh | 0.010865 | 0.010865 | 0.010865 | 0.0 | 0.46 Comm | 0.027486 | 0.027486 | 0.027486 | 0.0 | 1.17 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.01 Modify | 0.0016282 | 0.0016282 | 0.0016282 | 0.0 | 0.07 Other | | 0.09166 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 788794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788794 -17.867761 -17.867761 -5.9671549 6.044306 -6.8474346 -17.098336 -17.867761 0 788800 -17.867927 -17.867927 -5.3996518 -4.1928359 -9.1395875 -2.866532 -17.867927 0 788900 -17.868007 -17.868007 -0.034504412 -0.26738669 -0.29556766 0.45944112 -17.868007 0 789000 -17.868013 -17.868013 -0.099747501 -0.28862146 -0.066661925 0.056040881 -17.868013 0 789100 -17.868013 -17.868013 -0.01637226 -0.010448593 -0.075967752 0.037299566 -17.868013 0 789200 -17.868014 -17.868014 0.0098119873 0.0097597785 0.011163775 0.0085124083 -17.868014 0 789300 -17.868014 -17.868014 0.00057430801 0.0027101205 -0.00074866513 -0.0002385313 -17.868014 0 789400 -17.868014 -17.868014 0.0050574258 0.0058504005 0.015622944 -0.0063010672 -17.868014 0 789500 -17.868014 -17.868014 0.0050931489 0.0052246217 0.0050832956 0.0049715294 -17.868014 0 789600 -17.868014 -17.868014 0.00022488698 0.00042942829 0.00041591706 -0.0001706844 -17.868014 0 789700 -17.868014 -17.868014 1.6273345e-05 -1.4537759e-05 -3.0807231e-06 6.6438518e-05 -17.868014 0 789759 -17.868014 -17.868014 6.526683e-08 -5.1251395e-07 -5.5327788e-07 1.2615923e-06 -17.868014 0 Loop time of 3.50338 on 1 procs for 965 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 = -17.8677608688 -17.8680136607 -17.8680136607 Force two-norm initial, final = 0.0835732 9.56998e-09 Force max component initial, final = 0.0725873 5.35604e-09 Final line search alpha, max atom move = 1 5.35604e-09 Iterations, force evaluations = 965 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1194 | 3.1194 | 3.1194 | 0.0 | 89.04 Neigh | 0.031277 | 0.031277 | 0.031277 | 0.0 | 0.89 Comm | 0.12664 | 0.12664 | 0.12664 | 0.0 | 3.61 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.01 Modify | 0.0021987 | 0.0021987 | 0.0021987 | 0.0 | 0.06 Other | | 0.2235 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 789759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789759 -17.874197 -17.874197 -8.1169261 5.2883899 -8.8007426 -20.838426 -17.874197 0 789800 -17.874519 -17.874519 0.33132397 0.18555943 -0.10818218 0.91659465 -17.874519 0 789900 -17.874537 -17.874537 0.043190607 -0.022903333 0.06852681 0.083948343 -17.874537 0 790000 -17.874537 -17.874537 0.0012109614 -0.01117503 0.010945907 0.003862007 -17.874537 0 790100 -17.874537 -17.874537 -0.0012554482 -0.0012830256 -0.0010924992 -0.0013908198 -17.874537 0 790107 -17.874537 -17.874537 -7.1062552e-05 -0.00013374906 -0.00021183469 0.00013239609 -17.874537 0 Loop time of 1.09036 on 1 procs for 348 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8741968599 -17.8745370827 -17.8745370827 Force two-norm initial, final = 0.0999613 1.86089e-06 Force max component initial, final = 0.0884459 8.98948e-07 Final line search alpha, max atom move = 1 8.98948e-07 Iterations, force evaluations = 348 695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99585 | 0.99585 | 0.99585 | 0.0 | 91.33 Neigh | 0.013914 | 0.013914 | 0.013914 | 0.0 | 1.28 Comm | 0.04301 | 0.04301 | 0.04301 | 0.0 | 3.94 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.02 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.09 Other | | 0.03647 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 32 Dangerous builds = 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 : 790107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790107 -17.880508 -17.880508 -7.0360215 8.0530984 -10.182125 -18.979038 -17.880508 0 790200 -17.880807 -17.880807 -0.024543403 -0.031141278 0.72879982 -0.77128876 -17.880807 0 790300 -17.880808 -17.880808 0.019286812 0.067841582 0.071950231 -0.081931378 -17.880808 0 790400 -17.880809 -17.880809 -0.043035655 0.17964639 -0.12025327 -0.18850008 -17.880809 0 790500 -17.880809 -17.880809 0.026840601 0.17531425 -0.048863491 -0.04592895 -17.880809 0 790600 -17.880809 -17.880809 0.0070813029 -0.0062435597 0.030681108 -0.0031936395 -17.880809 0 790700 -17.88081 -17.88081 0.022229261 0.017500389 -0.0029380314 0.052125426 -17.88081 0 790800 -17.88081 -17.88081 0.00182214 0.007579058 0.0065927901 -0.0087054282 -17.88081 0 790900 -17.88081 -17.88081 -0.0014589858 -0.0039312167 0.0017244772 -0.0021702179 -17.88081 0 791000 -17.88081 -17.88081 -0.0010939273 0.0012293236 -0.0041668195 -0.00034428602 -17.88081 0 791100 -17.88081 -17.88081 0.00022750016 0.00016964026 0.00032721106 0.00018564916 -17.88081 0 791200 -17.88081 -17.88081 -6.1089709e-05 -0.0001181487 -2.331131e-05 -4.1809118e-05 -17.88081 0 791213 -17.88081 -17.88081 6.0081063e-06 2.4227466e-06 6.9244326e-06 8.6771397e-06 -17.88081 0 Loop time of 3.03772 on 1 procs for 1106 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8805075127 -17.8808095383 -17.8808095383 Force two-norm initial, final = 0.0988173 7.74033e-08 Force max component initial, final = 0.0805334 3.68217e-08 Final line search alpha, max atom move = 1 3.68217e-08 Iterations, force evaluations = 1106 2209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8127 | 2.8127 | 2.8127 | 0.0 | 92.59 Neigh | 0.013549 | 0.013549 | 0.013549 | 0.0 | 0.45 Comm | 0.039092 | 0.039092 | 0.039092 | 0.0 | 1.29 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.02 Modify | 0.0024974 | 0.0024974 | 0.0024974 | 0.0 | 0.08 Other | | 0.1695 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 32 Dangerous builds = 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 : 791213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791213 -17.885319 -17.885319 -5.2594648 8.83523 -10.339039 -14.274585 -17.885319 0 791300 -17.885488 -17.885488 -0.074837247 -0.25367547 0.27366353 -0.2444998 -17.885488 0 791400 -17.885492 -17.885492 -0.14464446 -0.14585434 -0.071826278 -0.21625276 -17.885492 0 791500 -17.885493 -17.885493 -0.10402361 -0.16360986 -0.066942868 -0.081518094 -17.885493 0 791600 -17.885494 -17.885494 0.016359715 0.021860478 0.020633571 0.0065850951 -17.885494 0 791700 -17.885494 -17.885494 0.0043452335 0.0043093874 0.0048505856 0.0038757277 -17.885494 0 791800 -17.885494 -17.885494 0.0016173184 0.0016329648 0.0013673 0.0018516902 -17.885494 0 791824 -17.885494 -17.885494 3.919539e-05 -0.00023340813 -0.00011575214 0.00046674644 -17.885494 0 Loop time of 1.90377 on 1 procs for 611 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 = -17.8853185397 -17.8854941057 -17.8854941057 Force two-norm initial, final = 0.0844788 2.94832e-06 Force max component initial, final = 0.0605578 1.9802e-06 Final line search alpha, max atom move = 1 1.9802e-06 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7753 | 1.7753 | 1.7753 | 0.0 | 93.25 Neigh | 0.0053141 | 0.0053141 | 0.0053141 | 0.0 | 0.28 Comm | 0.019016 | 0.019016 | 0.019016 | 0.0 | 1.00 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.01 Modify | 0.0010998 | 0.0010998 | 0.0010998 | 0.0 | 0.06 Other | | 0.1028 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 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 : 791824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791824 -17.886982 -17.886982 -1.6722587 10.93976 -11.289792 -4.6667439 -17.886982 0 791900 -17.887011 -17.887011 0.01250286 -0.20272667 0.06853375 0.1717015 -17.887011 0 792000 -17.887011 -17.887011 -0.0059367784 -0.0029035461 -0.0093036325 -0.0056031566 -17.887011 0 792086 -17.887011 -17.887011 -0.00020096144 -8.5774063e-05 -0.00044640421 -7.0706057e-05 -17.887011 0 Loop time of 0.687589 on 1 procs for 262 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 = -17.8869816354 -17.8870111152 -17.8870111152 Force two-norm initial, final = 0.0696673 2.59395e-06 Force max component initial, final = 0.0478877 1.89386e-06 Final line search alpha, max atom move = 1 1.89386e-06 Iterations, force evaluations = 262 522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63537 | 0.63537 | 0.63537 | 0.0 | 92.41 Neigh | 0.0027359 | 0.0027359 | 0.0027359 | 0.0 | 0.40 Comm | 0.024823 | 0.024823 | 0.024823 | 0.0 | 3.61 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.08 Other | | 0.02407 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 8 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792086 -17.883815 -17.883815 3.737263 11.741536 -10.444813 9.9150659 -17.883815 0 792100 -17.883891 -17.883891 2.5360705 3.1279017 3.2386405 1.2416694 -17.883891 0 792200 -17.883901 -17.883901 0.062849048 0.12002276 0.088226588 -0.019702207 -17.883901 0 792300 -17.883901 -17.883901 0.0024786511 -0.010764092 0.039253705 -0.021053659 -17.883901 0 792400 -17.883901 -17.883901 0.012753277 0.0033916795 0.01481487 0.020053282 -17.883901 0 792500 -17.883901 -17.883901 -0.00039383455 -0.0011819915 0.0014013637 -0.0014008759 -17.883901 0 792600 -17.883901 -17.883901 -0.0013900689 -0.0013841319 -0.0044723189 0.0016862442 -17.883901 0 792700 -17.883901 -17.883901 -0.00021797427 -0.0026693351 0.0015883898 0.0004270224 -17.883901 0 792792 -17.883901 -17.883901 -4.1247346e-07 8.0766424e-07 -3.1972768e-06 1.1521922e-06 -17.883901 0 Loop time of 1.70442 on 1 procs for 706 steps with 116 atoms 82.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.883815227 -17.8839011654 -17.8839011654 Force two-norm initial, final = 0.0792473 3.5995e-07 Force max component initial, final = 0.0498014 6.43361e-08 Final line search alpha, max atom move = 0.5 3.21681e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6198 | 1.6198 | 1.6198 | 0.0 | 95.03 Neigh | 0.0024936 | 0.0024936 | 0.0024936 | 0.0 | 0.15 Comm | 0.020044 | 0.020044 | 0.020044 | 0.0 | 1.18 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Modify | 0.0011201 | 0.0011201 | 0.0011201 | 0.0 | 0.07 Other | | 0.06075 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 792792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792792 -17.875236 -17.875236 10.027785 11.437769 -8.639672 27.285258 -17.875236 0 792800 -17.875616 -17.875616 -1.2847957 -0.73140301 -1.8475176 -1.2754664 -17.875616 0 792900 -17.87578 -17.87578 -0.029640448 -0.058611981 0.20642835 -0.23673771 -17.87578 0 793000 -17.875782 -17.875782 0.013137231 0.019971317 -0.0095307827 0.028971159 -17.875782 0 793100 -17.875782 -17.875782 0.007225175 -0.014964135 0.041525398 -0.0048857379 -17.875782 0 793200 -17.875782 -17.875782 0.021522249 0.058562085 -0.0076120019 0.013616665 -17.875782 0 793300 -17.875782 -17.875782 0.0085781224 -0.0081158725 0.018684169 0.015166071 -17.875782 0 793400 -17.875782 -17.875782 0.00182335 0.00092389333 -0.0001225311 0.0046686879 -17.875782 0 793500 -17.875782 -17.875782 0.00076649391 0.00065293451 0.00060371571 0.0010428315 -17.875782 0 793525 -17.875782 -17.875782 0.00020273223 0.00026127305 0.00027736171 6.9561919e-05 -17.875782 0 Loop time of 2.72353 on 1 procs for 733 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 = -17.8752360669 -17.8757820136 -17.8757820136 Force two-norm initial, final = 0.132706 1.65022e-06 Force max component initial, final = 0.115742 1.1771e-06 Final line search alpha, max atom move = 1 1.1771e-06 Iterations, force evaluations = 733 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4416 | 2.4416 | 2.4416 | 0.0 | 89.65 Neigh | 0.030071 | 0.030071 | 0.030071 | 0.0 | 1.10 Comm | 0.062038 | 0.062038 | 0.062038 | 0.0 | 2.28 Output | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.01 Modify | 0.0016065 | 0.0016065 | 0.0016065 | 0.0 | 0.06 Other | | 0.1879 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 793525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793525 -17.862322 -17.862322 16.349152 11.067632 -6.3359463 44.315771 -17.862322 0 793600 -17.863603 -17.863603 -2.556864 -3.2659873 -5.5136768 1.109072 -17.863603 0 793700 -17.863632 -17.863632 -0.095371528 -0.1929389 -0.25169008 0.15851439 -17.863632 0 793800 -17.863632 -17.863632 -0.00069838162 0.00099279812 -0.0031022997 1.435667e-05 -17.863632 0 793900 -17.863632 -17.863632 -0.00095006986 0.024785661 -0.014319563 -0.013316307 -17.863632 0 794000 -17.863632 -17.863632 -0.0015444667 -0.0010772997 -0.0017164605 -0.0018396397 -17.863632 0 794100 -17.863632 -17.863632 -0.0001817016 -0.00052352569 -0.00038328914 0.00036171002 -17.863632 0 794200 -17.863632 -17.863632 8.7015521e-05 0.00018501963 -0.00045933399 0.00053536092 -17.863632 0 794242 -17.863632 -17.863632 0.00024413629 0.00043274987 0.00047547074 -0.00017581174 -17.863632 0 Loop time of 2.33451 on 1 procs for 717 steps with 116 atoms 66.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8623219345 -17.8636324296 -17.8636324296 Force two-norm initial, final = 0.198953 3.48822e-06 Force max component initial, final = 0.188036 2.01863e-06 Final line search alpha, max atom move = 1 2.01863e-06 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1456 | 2.1456 | 2.1456 | 0.0 | 91.91 Neigh | 0.039546 | 0.039546 | 0.039546 | 0.0 | 1.69 Comm | 0.03751 | 0.03751 | 0.03751 | 0.0 | 1.61 Output | 0.00020909 | 0.00020909 | 0.00020909 | 0.0 | 0.01 Modify | 0.0014124 | 0.0014124 | 0.0014124 | 0.0 | 0.06 Other | | 0.1103 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 794242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794242 -17.847377 -17.847377 20.188469 7.8702748 -2.6317293 55.326861 -17.847377 0 794300 -17.849219 -17.849219 -1.7902382 -0.70500209 -1.1116063 -3.5541061 -17.849219 0 794400 -17.84932 -17.84932 0.066553457 0.071211087 0.053353656 0.075095627 -17.84932 0 794500 -17.849322 -17.849322 0.070318831 0.078956132 0.057629481 0.074370882 -17.849322 0 794600 -17.849322 -17.849322 -0.0045098992 -0.0030617297 -0.0015195221 -0.0089484458 -17.849322 0 794700 -17.849322 -17.849322 -0.0022652455 -0.002391267 -0.0023670981 -0.0020373714 -17.849322 0 794800 -17.849322 -17.849322 -9.2207672e-05 -0.00098287213 -0.00014858043 0.00085482955 -17.849322 0 794900 -17.849322 -17.849322 -0.00068334676 0.00023984433 -0.0012875034 -0.0010023812 -17.849322 0 794985 -17.849322 -17.849322 -4.3504536e-05 -4.2255118e-05 -0.0001585137 7.0255211e-05 -17.849322 0 Loop time of 2.6338 on 1 procs for 743 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 = -17.8473772761 -17.8493223454 -17.8493223454 Force two-norm initial, final = 0.241632 8.08324e-07 Force max component initial, final = 0.234864 6.73291e-07 Final line search alpha, max atom move = 1 6.73291e-07 Iterations, force evaluations = 743 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4788 | 2.4788 | 2.4788 | 0.0 | 94.12 Neigh | 0.024096 | 0.024096 | 0.024096 | 0.0 | 0.91 Comm | 0.037103 | 0.037103 | 0.037103 | 0.0 | 1.41 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.01 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.06 Other | | 0.09186 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 794985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794985 -17.832167 -17.832167 19.199176 2.7183126 -3.0022862 57.881501 -17.832167 0 795000 -17.833898 -17.833898 -2.8864388 -8.3351192 4.1146272 -4.4388242 -17.833898 0 795100 -17.834281 -17.834281 0.062260259 0.00031477164 0.076078304 0.1103877 -17.834281 0 795200 -17.834291 -17.834291 0.066154331 -0.0028138118 0.13325451 0.068022293 -17.834291 0 795300 -17.834291 -17.834291 -0.016278909 -0.072954761 0.12401995 -0.099901917 -17.834291 0 795400 -17.834292 -17.834292 0.00025676407 0.0003023428 -0.0036320282 0.0040999776 -17.834292 0 795500 -17.834292 -17.834292 0.0039802751 0.0050683495 0.017687019 -0.010814543 -17.834292 0 795600 -17.834292 -17.834292 -0.015021365 0.00026072337 -0.033685611 -0.011639208 -17.834292 0 795700 -17.834292 -17.834292 0.0088820926 0.013564832 0.020192374 -0.007110928 -17.834292 0 795800 -17.834292 -17.834292 -0.00057646063 -0.0070602687 -0.0023124531 0.0076433399 -17.834292 0 795900 -17.834292 -17.834292 -0.00068698845 -0.0004225118 0.00089133578 -0.0025297893 -17.834292 0 795919 -17.834292 -17.834292 -0.00048751925 -0.00030661227 -0.00028137995 -0.00087456552 -17.834292 0 Loop time of 2.96353 on 1 procs for 934 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 = -17.8321674603 -17.834291841 -17.834291841 Force two-norm initial, final = 0.250908 4.60256e-06 Force max component initial, final = 0.245851 3.71432e-06 Final line search alpha, max atom move = 1 3.71432e-06 Iterations, force evaluations = 934 1867 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.721 | 2.721 | 2.721 | 0.0 | 91.82 Neigh | 0.02626 | 0.02626 | 0.02626 | 0.0 | 0.89 Comm | 0.049991 | 0.049991 | 0.049991 | 0.0 | 1.69 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.02 Modify | 0.0024078 | 0.0024078 | 0.0024078 | 0.0 | 0.08 Other | | 0.1634 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 795919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795919 -17.817711 -17.817711 20.310392 1.6166804 -0.77544105 60.089936 -17.817711 0 796000 -17.819803 -17.819803 2.1213095 3.4261197 -0.99506206 3.9328709 -17.819803 0 796100 -17.819866 -17.819866 -0.062251674 -0.26384624 0.13038525 -0.053294027 -17.819866 0 796200 -17.819867 -17.819867 -0.12242775 -0.31882922 0.068209419 -0.11666345 -17.819867 0 796300 -17.819868 -17.819868 0.071403693 0.1220124 0.049618885 0.042579793 -17.819868 0 796400 -17.819868 -17.819868 0.015163067 0.03716724 0.0084628223 -0.00014085972 -17.819868 0 796500 -17.819868 -17.819868 0.00090996014 0.00024396585 0.0010073237 0.0014785908 -17.819868 0 796600 -17.819868 -17.819868 0.00074116196 0.00068620646 0.0015447924 -7.5130043e-06 -17.819868 0 796700 -17.819868 -17.819868 -5.8225336e-05 0.00015933187 -0.00025444005 -7.9567826e-05 -17.819868 0 796800 -17.819868 -17.819868 1.8306835e-07 7.7544852e-07 2.6820017e-07 -4.9444365e-07 -17.819868 0 796900 -17.819868 -17.819868 3.6368813e-08 -1.3836552e-07 3.4677297e-07 -9.9301013e-08 -17.819868 0 797000 -17.819868 -17.819868 2.4880338e-09 -4.7722475e-10 5.4307571e-09 2.510569e-09 -17.819868 0 797031 -17.819868 -17.819868 -1.6051281e-09 1.7969494e-09 -7.2762613e-09 6.6392755e-10 -17.819868 0 Loop time of 3.65636 on 1 procs for 1112 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 = -17.8177113399 -17.8198683665 -17.8198683665 Force two-norm initial, final = 0.259747 3.82468e-11 Force max component initial, final = 0.25538 3.09419e-11 Final line search alpha, max atom move = 1 3.09419e-11 Iterations, force evaluations = 1112 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4329 | 3.4329 | 3.4329 | 0.0 | 93.89 Neigh | 0.024862 | 0.024862 | 0.024862 | 0.0 | 0.68 Comm | 0.064769 | 0.064769 | 0.064769 | 0.0 | 1.77 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.01 Modify | 0.0021195 | 0.0021195 | 0.0021195 | 0.0 | 0.06 Other | | 0.1314 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797031 -17.804895 -17.804895 18.354715 0.26566383 -0.85544936 55.653929 -17.804895 0 797100 -17.806705 -17.806705 0.28163502 0.052608136 -0.14501348 0.93731041 -17.806705 0 797200 -17.806751 -17.806751 -0.35716722 -0.31546333 -0.10290001 -0.65313832 -17.806751 0 797300 -17.806753 -17.806753 0.092711461 0.023110464 0.20609574 0.048928181 -17.806753 0 797400 -17.806754 -17.806754 -0.077568515 -0.097617572 0.0014622309 -0.1365502 -17.806754 0 797500 -17.806754 -17.806754 -0.052584623 0.038271138 -0.097908354 -0.098116652 -17.806754 0 797600 -17.806754 -17.806754 -0.010422548 0.010326078 -0.0073383677 -0.034255354 -17.806754 0 797700 -17.806754 -17.806754 -0.0033298582 0.0054483843 -0.012839531 -0.0025984281 -17.806754 0 797800 -17.806754 -17.806754 -0.0016831583 0.011028916 -0.0073567666 -0.0087216241 -17.806754 0 797900 -17.806754 -17.806754 -0.00079801179 0.00041588453 -0.00087495904 -0.0019349609 -17.806754 0 798000 -17.806754 -17.806754 -0.00046515937 -0.00045828507 -0.00035158016 -0.00058561287 -17.806754 0 798094 -17.806754 -17.806754 -3.702115e-06 -4.4515962e-06 -4.1312018e-06 -2.523547e-06 -17.806754 0 Loop time of 3.47845 on 1 procs for 1063 steps with 116 atoms 61.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8048953696 -17.8067543119 -17.8067543119 Force two-norm initial, final = 0.240619 1.5698e-07 Force max component initial, final = 0.236679 2.68481e-08 Final line search alpha, max atom move = 0.5 1.34241e-08 Iterations, force evaluations = 1063 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0241 | 3.0241 | 3.0241 | 0.0 | 86.94 Neigh | 0.098823 | 0.098823 | 0.098823 | 0.0 | 2.84 Comm | 0.051021 | 0.051021 | 0.051021 | 0.0 | 1.47 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.01 Modify | 0.005477 | 0.005477 | 0.005477 | 0.0 | 0.16 Other | | 0.2987 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 798094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798094 -17.793661 -17.793661 15.582555 -1.903451 -0.68358312 49.334699 -17.793661 0 798100 -17.794685 -17.794685 -7.1729632 -14.329055 -15.70743 8.5175953 -17.794685 0 798200 -17.795164 -17.795164 0.082576499 0.046995937 0.12183721 0.078896349 -17.795164 0 798300 -17.795173 -17.795173 0.023845948 0.049279706 -0.0076988663 0.029957003 -17.795173 0 798400 -17.795174 -17.795174 -0.082357312 -0.073661759 -0.1578139 -0.015596278 -17.795174 0 798500 -17.795174 -17.795174 0.004090939 0.002849005 0.0033316168 0.006092195 -17.795174 0 798600 -17.795174 -17.795174 2.246349e-05 -1.8812615e-05 5.9522405e-05 2.6680681e-05 -17.795174 0 798666 -17.795174 -17.795174 2.4750487e-06 1.0029011e-05 -7.1821819e-06 4.5783173e-06 -17.795174 0 Loop time of 1.35775 on 1 procs for 572 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 = -17.7936605272 -17.7951738143 -17.7951738143 Force two-norm initial, final = 0.213571 6.03887e-08 Force max component initial, final = 0.209931 4.27034e-08 Final line search alpha, max atom move = 1 4.27034e-08 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2295 | 1.2295 | 1.2295 | 0.0 | 90.55 Neigh | 0.033788 | 0.033788 | 0.033788 | 0.0 | 2.49 Comm | 0.020135 | 0.020135 | 0.020135 | 0.0 | 1.48 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0011232 | 0.0011232 | 0.0011232 | 0.0 | 0.08 Other | | 0.07303 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 55 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 : 798666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798666 -17.794266 -17.794266 0.38157264 -0.47262019 -0.81519744 2.4325356 -17.794266 0 798700 -17.794272 -17.794272 -0.11701466 0.0065055843 -0.13326127 -0.22428829 -17.794272 0 798800 -17.794272 -17.794272 -0.034630435 0.026313376 -0.063595724 -0.066608956 -17.794272 0 798900 -17.794272 -17.794272 -0.031641232 -0.020049011 -0.074134177 -0.00074050848 -17.794272 0 799000 -17.794272 -17.794272 -0.025931491 -0.047407018 -0.028917222 -0.0014702336 -17.794272 0 799100 -17.794272 -17.794272 -0.00067935903 0.0039000965 -0.0065178927 0.00057971915 -17.794272 0 799200 -17.794272 -17.794272 -0.00044680181 -0.00071886701 0.00092069879 -0.0015422372 -17.794272 0 799300 -17.794272 -17.794272 0.0017801732 0.00066939263 0.0013824185 0.0032887085 -17.794272 0 799304 -17.794272 -17.794272 -5.3643317e-05 -0.00026957064 -0.0001524247 0.0002610654 -17.794272 0 Loop time of 1.80789 on 1 procs for 638 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 = -17.7942662853 -17.7942722727 -17.7942722727 Force two-norm initial, final = 0.0113729 2.16021e-06 Force max component initial, final = 0.0103568 1.14776e-06 Final line search alpha, max atom move = 1 1.14776e-06 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6703 | 1.6703 | 1.6703 | 0.0 | 92.39 Neigh | 0.001991 | 0.001991 | 0.001991 | 0.0 | 0.11 Comm | 0.046386 | 0.046386 | 0.046386 | 0.0 | 2.57 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.06 Other | | 0.08795 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 799304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799304 -17.783129 -17.783129 14.165615 -1.7945345 -0.14587998 44.437258 -17.783129 0 799400 -17.784299 -17.784299 -0.071829385 -0.060257612 -0.071273554 -0.08395699 -17.784299 0 799500 -17.784311 -17.784311 -0.18924505 -0.38395098 -0.14824204 -0.035542114 -17.784311 0 799600 -17.784311 -17.784311 -0.01475477 -0.027188742 -0.043932044 0.026856478 -17.784311 0 799700 -17.784311 -17.784311 0.0074973102 0.012960306 0.014868458 -0.0053368332 -17.784311 0 799800 -17.784311 -17.784311 -0.0087347453 0.01241259 0.028367991 -0.066984817 -17.784311 0 799900 -17.784311 -17.784311 -2.7022405e-05 0.00031640976 0.00019675263 -0.0005942296 -17.784311 0 800000 -17.784311 -17.784311 -3.2677253e-05 -9.1940682e-06 7.5892604e-06 -9.6426952e-05 -17.784311 0 800039 -17.784311 -17.784311 5.6013886e-05 9.7114942e-05 0.00010083022 -2.9903507e-05 -17.784311 0 Loop time of 2.01202 on 1 procs for 735 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7831289396 -17.7843112669 -17.7843112669 Force two-norm initial, final = 0.192292 6.69322e-07 Force max component initial, final = 0.189201 4.295e-07 Final line search alpha, max atom move = 1 4.295e-07 Iterations, force evaluations = 735 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8306 | 1.8306 | 1.8306 | 0.0 | 90.98 Neigh | 0.019015 | 0.019015 | 0.019015 | 0.0 | 0.95 Comm | 0.035496 | 0.035496 | 0.035496 | 0.0 | 1.76 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0012825 | 0.0012825 | 0.0012825 | 0.0 | 0.06 Other | | 0.1254 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 800039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800039 -17.775053 -17.775053 11.938389 -2.0764491 -0.016833377 37.90845 -17.775053 0 800100 -17.775892 -17.775892 0.055840429 0.071314212 0.15968115 -0.063474075 -17.775892 0 800200 -17.77592 -17.77592 0.0048715861 0.0064531537 -0.0026332222 0.010794827 -17.77592 0 800300 -17.775921 -17.775921 -0.016656678 -0.017379864 0.0396818 -0.072271969 -17.775921 0 800400 -17.775921 -17.775921 0.00042603453 0.0011075109 0.00026382921 -9.3236534e-05 -17.775921 0 800500 -17.775921 -17.775921 -8.2153065e-05 -2.14283e-05 -7.5081227e-05 -0.00014994967 -17.775921 0 800600 -17.775921 -17.775921 -1.5395342e-06 -3.6419467e-06 -4.4760861e-06 3.49943e-06 -17.775921 0 800645 -17.775921 -17.775921 -9.8801267e-07 -1.2124411e-06 -7.1067822e-07 -1.0409187e-06 -17.775921 0 Loop time of 1.46371 on 1 procs for 606 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 = -17.7750531162 -17.7759206194 -17.7759206194 Force two-norm initial, final = 0.164168 8.33506e-09 Force max component initial, final = 0.161485 5.16738e-09 Final line search alpha, max atom move = 1 5.16738e-09 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3771 | 1.3771 | 1.3771 | 0.0 | 94.08 Neigh | 0.017208 | 0.017208 | 0.017208 | 0.0 | 1.18 Comm | 0.017974 | 0.017974 | 0.017974 | 0.0 | 1.23 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.07 Other | | 0.05026 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 800645 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800645 -17.768427 -17.768427 9.7927639 -2.0725975 0.041451066 31.409438 -17.768427 0 800700 -17.768991 -17.768991 0.28334945 0.24274835 0.2616656 0.34563441 -17.768991 0 800800 -17.769024 -17.769024 0.072069717 -2.1202097 1.3783473 0.95807154 -17.769024 0 800900 -17.769028 -17.769028 0.0025970805 0.041879762 -0.043590614 0.0095020934 -17.769028 0 801000 -17.769029 -17.769029 0.021521649 0.016699076 0.012227487 0.035638383 -17.769029 0 801100 -17.769029 -17.769029 0.013427403 0.010760206 0.017032658 0.012489347 -17.769029 0 801200 -17.769029 -17.769029 -0.00034871394 -0.00012720024 -0.00029404373 -0.00062489784 -17.769029 0 801268 -17.769029 -17.769029 3.1136462e-05 7.6224526e-05 -0.00023754825 0.00025473311 -17.769029 0 Loop time of 2.06172 on 1 procs for 623 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 = -17.7684269567 -17.7690292176 -17.7690292176 Force two-norm initial, final = 0.136129 1.61117e-06 Force max component initial, final = 0.133859 1.08561e-06 Final line search alpha, max atom move = 1 1.08561e-06 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9073 | 1.9073 | 1.9073 | 0.0 | 92.51 Neigh | 0.033199 | 0.033199 | 0.033199 | 0.0 | 1.61 Comm | 0.021275 | 0.021275 | 0.021275 | 0.0 | 1.03 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.0011764 | 0.0011764 | 0.0011764 | 0.0 | 0.06 Other | | 0.09856 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 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 : 801268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801268 -17.763162 -17.763162 7.7598343 -1.8690489 0.058605831 25.089946 -17.763162 0 801300 -17.763514 -17.763514 -0.42299766 -0.26654836 -0.81870976 -0.18373486 -17.763514 0 801400 -17.763551 -17.763551 0.13520452 0.18452369 -0.022150392 0.24324027 -17.763551 0 801500 -17.763552 -17.763552 -0.0060487791 0.002716179 -0.0057727051 -0.015089811 -17.763552 0 801600 -17.763552 -17.763552 -0.0091767621 0.0023326841 -0.014650382 -0.015212589 -17.763552 0 801700 -17.763552 -17.763552 -0.0028959145 0.0049447604 -0.006615004 -0.0070174998 -17.763552 0 801800 -17.763552 -17.763552 -0.00061883169 -0.0015362434 -0.000520453 0.0002002013 -17.763552 0 801900 -17.763552 -17.763552 -0.00039420817 -0.00081319656 0.00016173538 -0.00053116333 -17.763552 0 801945 -17.763552 -17.763552 2.9784587e-05 6.435503e-05 2.6170422e-05 -1.1716925e-06 -17.763552 0 Loop time of 2.10819 on 1 procs for 677 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 = -17.7631623049 -17.7635517597 -17.7635517597 Force two-norm initial, final = 0.108815 4.40387e-07 Force max component initial, final = 0.106967 2.7446e-07 Final line search alpha, max atom move = 1 2.7446e-07 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9916 | 1.9916 | 1.9916 | 0.0 | 94.47 Neigh | 0.032456 | 0.032456 | 0.032456 | 0.0 | 1.54 Comm | 0.020641 | 0.020641 | 0.020641 | 0.0 | 0.98 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0012443 | 0.0012443 | 0.0012443 | 0.0 | 0.06 Other | | 0.06202 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15542 ave 15542 max 15542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15542 Ave neighs/atom = 133.983 Neighbor list builds = 36 Dangerous builds = 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 : 801945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801945 -17.75918 -17.75918 5.8427993 -1.5322645 0.052981877 19.00768 -17.75918 0 802000 -17.759401 -17.759401 -0.80174261 -0.31903419 -1.5498662 -0.53632744 -17.759401 0 802100 -17.759407 -17.759407 -0.015909199 -0.067441372 0.054950222 -0.035236446 -17.759407 0 802200 -17.759407 -17.759407 -0.0084199538 -0.015760092 0.021058935 -0.030558705 -17.759407 0 802300 -17.759407 -17.759407 0.015143924 0.01602571 0.01541574 0.013990322 -17.759407 0 802400 -17.759407 -17.759407 0.0023555969 0.00151487 0.0079816305 -0.0024297097 -17.759407 0 802467 -17.759407 -17.759407 4.8840443e-05 -8.0340698e-05 -0.00049173531 0.00071859734 -17.759407 0 Loop time of 1.88599 on 1 procs for 522 steps with 116 atoms 60.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7591802197 -17.7594070727 -17.7594070727 Force two-norm initial, final = 0.0824826 4.8675e-06 Force max component initial, final = 0.0810614 3.06459e-06 Final line search alpha, max atom move = 1 3.06459e-06 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7709 | 1.7709 | 1.7709 | 0.0 | 93.90 Neigh | 0.013843 | 0.013843 | 0.013843 | 0.0 | 0.73 Comm | 0.034029 | 0.034029 | 0.034029 | 0.0 | 1.80 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00103 | 0.00103 | 0.00103 | 0.0 | 0.05 Other | | 0.06603 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 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 : 802467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802467 -17.756417 -17.756417 4.0314005 -1.1121193 0.033797058 13.172524 -17.756417 0 802500 -17.756509 -17.756509 0.26520135 -0.27181814 1.1482075 -0.080785288 -17.756509 0 802600 -17.756526 -17.756526 -0.088478837 -0.02658083 -0.084755397 -0.15410028 -17.756526 0 802700 -17.756527 -17.756527 -0.077757373 -0.13464279 0.047159944 -0.14578927 -17.756527 0 802800 -17.756527 -17.756527 0.026213273 0.020111768 0.044946629 0.013581421 -17.756527 0 802900 -17.756527 -17.756527 -0.0025067124 -0.00050627049 -0.0011176442 -0.0058962224 -17.756527 0 803000 -17.756527 -17.756527 -0.0036128682 -0.0061878387 -0.0062680997 0.0016173337 -17.756527 0 803100 -17.756527 -17.756527 -0.029143642 -0.027876545 -0.042924558 -0.016629825 -17.756527 0 803200 -17.756527 -17.756527 0.00014790018 0.00012070586 6.6309271e-05 0.0002566854 -17.756527 0 803250 -17.756527 -17.756527 0.00016878052 -0.00062797951 0.00073790432 0.00039641674 -17.756527 0 Loop time of 2.54503 on 1 procs for 783 steps with 116 atoms 62.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7564168016 -17.7565274664 -17.7565274664 Force two-norm initial, final = 0.0571835 4.77517e-06 Force max component initial, final = 0.0561897 3.14814e-06 Final line search alpha, max atom move = 1 3.14814e-06 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3315 | 2.3315 | 2.3315 | 0.0 | 91.61 Neigh | 0.0053971 | 0.0053971 | 0.0053971 | 0.0 | 0.21 Comm | 0.056688 | 0.056688 | 0.056688 | 0.0 | 2.23 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.01 Modify | 0.013804 | 0.013804 | 0.013804 | 0.0 | 0.54 Other | | 0.1373 | | | 5.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 803250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803250 -17.754826 -17.754826 2.3091285 -0.64669795 0.0097431201 7.5643403 -17.754826 0 803300 -17.754862 -17.754862 -0.29021933 -0.033560322 -0.084330592 -0.75276709 -17.754862 0 803400 -17.754863 -17.754863 -0.024299652 -0.040070997 -0.025977307 -0.0068506532 -17.754863 0 803500 -17.754863 -17.754863 0.00019772207 0.0034015534 -0.0037266559 0.00091826875 -17.754863 0 803600 -17.754863 -17.754863 0.0074704766 0.0082626419 0.014161473 -1.2684732e-05 -17.754863 0 803700 -17.754863 -17.754863 -0.001128212 -0.0010014901 -0.00033235011 -0.0020507959 -17.754863 0 803728 -17.754863 -17.754863 -8.6452294e-05 -5.9170337e-06 -3.6429988e-05 -0.00021700986 -17.754863 0 Loop time of 1.48084 on 1 procs for 478 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 = -17.7548261452 -17.7548632491 -17.7548632491 Force two-norm initial, final = 0.0328423 1.19876e-06 Force max component initial, final = 0.0322724 9.25852e-07 Final line search alpha, max atom move = 1 9.25852e-07 Iterations, force evaluations = 478 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3607 | 1.3607 | 1.3607 | 0.0 | 91.89 Neigh | 0.0028791 | 0.0028791 | 0.0028791 | 0.0 | 0.19 Comm | 0.026447 | 0.026447 | 0.026447 | 0.0 | 1.79 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.06 Other | | 0.08979 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 803728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803728 -17.754382 -17.754382 0.65647082 -0.16395964 -0.019275408 2.1526475 -17.754382 0 803800 -17.754385 -17.754385 -0.027377267 -0.04349833 -0.0033722135 -0.035261258 -17.754385 0 803900 -17.754385 -17.754385 -0.0006415666 -0.0022166622 0.00085150988 -0.00055954744 -17.754385 0 803997 -17.754385 -17.754385 0.00047484166 7.1589584e-06 0.00099384835 0.00042351766 -17.754385 0 Loop time of 0.506503 on 1 procs for 269 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 = -17.754381691 -17.7543847546 -17.7543847546 Force two-norm initial, final = 0.00934021 4.62341e-06 Force max component initial, final = 0.00918494 4.24067e-06 Final line search alpha, max atom move = 1 4.24067e-06 Iterations, force evaluations = 269 538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47744 | 0.47744 | 0.47744 | 0.0 | 94.26 Neigh | 0.0013821 | 0.0013821 | 0.0013821 | 0.0 | 0.27 Comm | 0.0066519 | 0.0066519 | 0.0066519 | 0.0 | 1.31 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.07 Other | | 0.02064 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 803997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803997 -17.755077 -17.755077 -0.94479776 0.30999017 -0.047098722 -3.0972847 -17.755077 0 804000 -17.755077 -17.755077 0.44092349 -0.31655878 0.096647282 1.542682 -17.755077 0 804100 -17.755083 -17.755083 -0.044672136 -0.041620061 -0.071122564 -0.021273783 -17.755083 0 804200 -17.755083 -17.755083 -0.0031405016 -0.0034999979 -0.0029424633 -0.0029790436 -17.755083 0 804300 -17.755083 -17.755083 -0.0017808654 -0.00045843431 -0.0022656992 -0.0026184627 -17.755083 0 804400 -17.755083 -17.755083 0.00011117396 0.00059581465 2.9586507e-05 -0.00029187928 -17.755083 0 804481 -17.755083 -17.755083 -7.7379077e-05 -8.5005134e-05 -8.2598009e-05 -6.4534087e-05 -17.755083 0 Loop time of 1.37953 on 1 procs for 484 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 = -17.7550766833 -17.7550831399 -17.7550831399 Force two-norm initial, final = 0.0134674 6.89925e-07 Force max component initial, final = 0.0132159 3.62695e-07 Final line search alpha, max atom move = 1 3.62695e-07 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.316 | 1.316 | 1.316 | 0.0 | 95.39 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.05 Comm | 0.014441 | 0.014441 | 0.014441 | 0.0 | 1.05 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00092268 | 0.00092268 | 0.00092268 | 0.0 | 0.07 Other | | 0.04733 | | | 3.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804481 -17.756924 -17.756924 -2.5152357 0.75399042 -0.075728183 -8.2239694 -17.756924 0 804500 -17.756964 -17.756964 0.20647551 0.17052969 0.42085684 0.028039994 -17.756964 0 804600 -17.756971 -17.756971 0.02456038 0.020455321 0.018014667 0.035211152 -17.756971 0 804700 -17.756971 -17.756971 -0.00442356 0.0012612529 -0.008730862 -0.0058010708 -17.756971 0 804800 -17.756971 -17.756971 -3.7934988e-06 1.2019677e-05 -1.3124679e-06 -2.2087706e-05 -17.756971 0 804841 -17.756971 -17.756971 8.6184068e-08 8.3070848e-07 -5.049441e-06 4.4772847e-06 -17.756971 0 Loop time of 1.34994 on 1 procs for 360 steps with 116 atoms 53.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.756924191 -17.7569705587 -17.7569705587 Force two-norm initial, final = 0.0357279 7.89086e-08 Force max component initial, final = 0.0350897 2.15426e-08 Final line search alpha, max atom move = 0.5 1.07713e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2595 | 1.2595 | 1.2595 | 0.0 | 93.30 Neigh | 0.0044706 | 0.0044706 | 0.0044706 | 0.0 | 0.33 Comm | 0.010974 | 0.010974 | 0.010974 | 0.0 | 0.81 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00068808 | 0.00068808 | 0.00068808 | 0.0 | 0.05 Other | | 0.07416 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 804841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804841 -17.759957 -17.759957 -4.0702877 1.1471822 -0.099698042 -13.258347 -17.759957 0 804900 -17.760077 -17.760077 -0.37630899 -0.66380893 -0.42647388 -0.038644142 -17.760077 0 805000 -17.76008 -17.76008 0.043468818 0.010196343 0.045560538 0.074649571 -17.76008 0 805100 -17.76008 -17.76008 0.012716996 0.0061486045 0.0066716733 0.025330712 -17.76008 0 805200 -17.76008 -17.76008 0.042463285 0.068101618 0.048063098 0.011225139 -17.76008 0 805300 -17.76008 -17.76008 0.0049400578 -0.019516908 0.0092375621 0.025099519 -17.76008 0 805400 -17.76008 -17.76008 -0.011000933 -0.013116049 -0.0094183172 -0.010468432 -17.76008 0 805500 -17.76008 -17.76008 0.0004260006 0.0076837968 0.0011307584 -0.0075365533 -17.76008 0 805600 -17.76008 -17.76008 0.00052544918 0.00037737388 0.00057612265 0.00062285102 -17.76008 0 805700 -17.76008 -17.76008 0.00010361011 5.5044577e-05 -1.4426036e-05 0.00027021178 -17.76008 0 805800 -17.76008 -17.76008 0.00028064032 0.00027706758 0.00028888369 0.0002759697 -17.76008 0 805898 -17.76008 -17.76008 -3.7750426e-07 -7.8312636e-08 -3.176197e-06 2.1219969e-06 -17.76008 0 Loop time of 2.45839 on 1 procs for 1057 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7599569471 -17.7600798686 -17.7600798686 Force two-norm initial, final = 0.0575706 4.57749e-07 Force max component initial, final = 0.0565639 8.54176e-08 Final line search alpha, max atom move = 0.5 4.27088e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2895 | 2.2895 | 2.2895 | 0.0 | 93.13 Neigh | 0.0069611 | 0.0069611 | 0.0069611 | 0.0 | 0.28 Comm | 0.033227 | 0.033227 | 0.033227 | 0.0 | 1.35 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.01 Modify | 0.0020008 | 0.0020008 | 0.0020008 | 0.0 | 0.08 Other | | 0.1263 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 16 Dangerous builds = 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 : 805898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805898 -17.764227 -17.764227 -5.6255533 1.4666121 -0.11695547 -18.226317 -17.764227 0 805900 -17.764238 -17.764238 -1.5629015 -1.8995771 -1.9709494 -0.81817793 -17.764238 0 806000 -17.764461 -17.764461 -0.012922989 -0.044004338 -0.13998876 0.14522413 -17.764461 0 806100 -17.764464 -17.764464 0.0076723271 0.0098335754 0.0048642345 0.0083191716 -17.764464 0 806200 -17.764464 -17.764464 -0.0015643826 -0.0017873827 -0.0017453937 -0.0011603715 -17.764464 0 806253 -17.764464 -17.764464 -1.8492402e-07 -5.1274617e-06 2.1569273e-06 2.4157624e-06 -17.764464 0 Loop time of 0.880672 on 1 procs for 355 steps with 116 atoms 85.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7642265325 -17.7644636374 -17.7644636374 Force two-norm initial, final = 0.0790987 6.9643e-07 Force max component initial, final = 0.0777446 1.32499e-07 Final line search alpha, max atom move = 0.5 6.62494e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80866 | 0.80866 | 0.80866 | 0.0 | 91.82 Neigh | 0.015142 | 0.015142 | 0.015142 | 0.0 | 1.72 Comm | 0.012087 | 0.012087 | 0.012087 | 0.0 | 1.37 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.02 Modify | 0.00063157 | 0.00063157 | 0.00063157 | 0.0 | 0.07 Other | | 0.04402 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806253 -17.769801 -17.769801 -7.1922116 1.6859851 -0.12204686 -23.140573 -17.769801 0 806300 -17.77015 -17.77015 0.15572659 -0.25257806 1.1459132 -0.42615532 -17.77015 0 806400 -17.770186 -17.770186 -0.12503596 -0.0018318234 -0.51228697 0.13901091 -17.770186 0 806500 -17.770189 -17.770189 -0.027226503 -0.27891286 0.26158918 -0.064355837 -17.770189 0 806600 -17.77019 -17.77019 -0.079778563 -0.27408776 0.21463057 -0.1798785 -17.77019 0 806700 -17.770192 -17.770192 0.029244825 0.024401941 0.01435692 0.048975613 -17.770192 0 806800 -17.770192 -17.770192 -0.028444121 -0.041022439 -0.02826756 -0.016042363 -17.770192 0 806900 -17.770192 -17.770192 -0.0022112429 -0.0049551312 0.0032187443 -0.0048973417 -17.770192 0 807000 -17.770192 -17.770192 -0.00032601126 -0.013605371 0.0069415677 0.0056857692 -17.770192 0 807100 -17.770192 -17.770192 -4.8265647e-05 -6.9771884e-05 -0.00058415237 0.00050912731 -17.770192 0 807200 -17.770192 -17.770192 1.784906e-06 -1.5230264e-06 9.45451e-05 -8.7667355e-05 -17.770192 0 807242 -17.770192 -17.770192 6.4612926e-05 0.00032269553 -2.0160446e-05 -0.00010869631 -17.770192 0 Loop time of 2.81915 on 1 procs for 989 steps with 116 atoms 74.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7698014163 -17.7701917427 -17.7701917427 Force two-norm initial, final = 0.10036 1.46557e-06 Force max component initial, final = 0.0986817 1.37564e-06 Final line search alpha, max atom move = 1 1.37564e-06 Iterations, force evaluations = 989 1978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6452 | 2.6452 | 2.6452 | 0.0 | 93.83 Neigh | 0.022572 | 0.022572 | 0.022572 | 0.0 | 0.80 Comm | 0.032164 | 0.032164 | 0.032164 | 0.0 | 1.14 Output | 0.00035548 | 0.00035548 | 0.00035548 | 0.0 | 0.01 Modify | 0.0017028 | 0.0017028 | 0.0017028 | 0.0 | 0.06 Other | | 0.1172 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 53 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807242 -17.776774 -17.776774 -8.032169 2.7691959 -0.0042224685 -26.86148 -17.776774 0 807300 -17.77731 -17.77731 0.19616355 -0.52212834 0.6396834 0.47093559 -17.77731 0 807400 -17.777345 -17.777345 -0.013538218 -0.062609522 -0.066500032 0.088494899 -17.777345 0 807500 -17.777345 -17.777345 -0.018841325 0.008822855 0.010481894 -0.075828723 -17.777345 0 807600 -17.777346 -17.777346 0.02984303 0.0040536994 0.20757413 -0.12209874 -17.777346 0 807700 -17.777346 -17.777346 -0.00280573 -0.0014913435 -0.014018805 0.007092959 -17.777346 0 807800 -17.777346 -17.777346 -0.00083894939 -0.00063615525 -0.0010549299 -0.00082576298 -17.777346 0 807900 -17.777346 -17.777346 -6.2020357e-05 0.00069890065 -0.0005221694 -0.00036279233 -17.777346 0 807948 -17.777346 -17.777346 1.2672095e-07 1.6156861e-06 -7.146969e-07 -5.2082637e-07 -17.777346 0 Loop time of 2.30404 on 1 procs for 706 steps with 116 atoms 67.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7767739029 -17.7773461367 -17.7773461367 Force two-norm initial, final = 0.116887 3.36952e-07 Force max component initial, final = 0.114513 8.78482e-08 Final line search alpha, max atom move = 0.5 4.39241e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1623 | 2.1623 | 2.1623 | 0.0 | 93.85 Neigh | 0.021353 | 0.021353 | 0.021353 | 0.0 | 0.93 Comm | 0.025618 | 0.025618 | 0.025618 | 0.0 | 1.11 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.01 Modify | 0.0012782 | 0.0012782 | 0.0012782 | 0.0 | 0.06 Other | | 0.09318 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 807948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807948 -17.785301 -17.785301 -8.9216331 3.691274 0.12070168 -30.576875 -17.785301 0 808000 -17.786029 -17.786029 -1.7760537 -1.9939964 -2.6589087 -0.67525589 -17.786029 0 808100 -17.786062 -17.786062 0.29399698 -0.27046707 0.41438651 0.7380715 -17.786062 0 808200 -17.786063 -17.786063 0.0064027511 -0.0043974723 0.016288591 0.0073171348 -17.786063 0 808300 -17.786063 -17.786063 0.0039370591 0.0067671951 0.005537622 -0.00049363986 -17.786063 0 808400 -17.786063 -17.786063 0.0023419034 -0.00069596853 0.0031623759 0.0045593027 -17.786063 0 808500 -17.786063 -17.786063 0.0027211932 -0.003735637 0.0074237517 0.0044754649 -17.786063 0 808600 -17.786063 -17.786063 -1.8910774e-06 -0.00018332923 -7.1996253e-06 0.00018485562 -17.786063 0 808700 -17.786063 -17.786063 2.9677849e-06 4.0687401e-07 5.6963277e-06 2.8001531e-06 -17.786063 0 808721 -17.786063 -17.786063 8.6159692e-07 8.0004496e-06 6.2539231e-06 -1.1669582e-05 -17.786063 0 Loop time of 2.13531 on 1 procs for 773 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 = -17.7853011078 -17.7860632942 -17.7860632942 Force two-norm initial, final = 0.133379 8.37712e-08 Force max component initial, final = 0.130301 4.97303e-08 Final line search alpha, max atom move = 1 4.97303e-08 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9996 | 1.9996 | 1.9996 | 0.0 | 93.65 Neigh | 0.027989 | 0.027989 | 0.027989 | 0.0 | 1.31 Comm | 0.028584 | 0.028584 | 0.028584 | 0.0 | 1.34 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0016215 | 0.0016215 | 0.0016215 | 0.0 | 0.08 Other | | 0.07725 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 808721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808721 -17.795334 -17.795334 -11.962254 1.2892486 0.042939 -37.218949 -17.795334 0 808800 -17.796393 -17.796393 -0.0060601149 1.0485064 0.8031045 -1.8697913 -17.796393 0 808900 -17.796416 -17.796416 0.10305021 -0.0031621062 0.14253041 0.16978231 -17.796416 0 809000 -17.796417 -17.796417 -0.12822284 -0.1140241 -0.19011666 -0.080527769 -17.796417 0 809100 -17.796417 -17.796417 -0.024918175 -0.02934081 0.044581175 -0.08999489 -17.796417 0 809200 -17.796417 -17.796417 -0.0018174845 0.0028400023 -0.0033990539 -0.0048934018 -17.796417 0 809300 -17.796417 -17.796417 -0.00070547315 -0.00026090237 -0.0010813849 -0.00077413224 -17.796417 0 809373 -17.796417 -17.796417 0.00010067559 -0.00032662257 0.00072807083 -9.9421476e-05 -17.796417 0 Loop time of 2.14399 on 1 procs for 652 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7953343396 -17.796417135 -17.796417135 Force two-norm initial, final = 0.161033 3.43448e-06 Force max component initial, final = 0.158541 3.09992e-06 Final line search alpha, max atom move = 1 3.09992e-06 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9989 | 1.9989 | 1.9989 | 0.0 | 93.23 Neigh | 0.025486 | 0.025486 | 0.025486 | 0.0 | 1.19 Comm | 0.022558 | 0.022558 | 0.022558 | 0.0 | 1.05 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.01 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.06 Other | | 0.09559 | | | 4.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 56 Dangerous builds = 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 : 809373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809373 -17.806989 -17.806989 -14.22105 -0.38452392 0.17212125 -42.450746 -17.806989 0 809400 -17.808231 -17.808231 3.4235096 3.5903199 13.284807 -6.6045976 -17.808231 0 809500 -17.808397 -17.808397 0.25274135 0.055833844 0.24402931 0.45836088 -17.808397 0 809600 -17.808402 -17.808402 0.037451923 0.046230349 0.04528182 0.0208436 -17.808402 0 809700 -17.808403 -17.808403 0.027742101 0.03529359 0.019864874 0.028067838 -17.808403 0 809800 -17.808403 -17.808403 0.019458936 0.037773772 -0.0017254751 0.022328512 -17.808403 0 809900 -17.808403 -17.808403 0.0029660392 0.0007618562 0.0039694571 0.0041668042 -17.808403 0 809955 -17.808403 -17.808403 -0.00019551575 -0.0010824486 0.00034159196 0.00015430942 -17.808403 0 Loop time of 1.4707 on 1 procs for 582 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 = -17.8069894882 -17.8084032865 -17.8084032865 Force two-norm initial, final = 0.183446 5.14264e-06 Force max component initial, final = 0.180733 4.60539e-06 Final line search alpha, max atom move = 1 4.60539e-06 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3351 | 1.3351 | 1.3351 | 0.0 | 90.78 Neigh | 0.056556 | 0.056556 | 0.056556 | 0.0 | 3.85 Comm | 0.02039 | 0.02039 | 0.02039 | 0.0 | 1.39 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.01 Modify | 0.00086427 | 0.00086427 | 0.00086427 | 0.0 | 0.06 Other | | 0.05761 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 65 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 : 809955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809955 -17.820492 -17.820492 -15.372393 -1.5155267 0.69984934 -45.301502 -17.820492 0 810000 -17.822088 -17.822088 -0.97614356 -1.5812715 -1.067593 -0.27956616 -17.822088 0 810100 -17.822161 -17.822161 -0.0043237144 0.048370135 -0.08622754 0.024886262 -17.822161 0 810200 -17.822161 -17.822161 -0.0016301489 0.040761687 -0.040300083 -0.0053520508 -17.822161 0 810300 -17.822162 -17.822162 0.024712764 0.048634977 -0.021520581 0.047023895 -17.822162 0 810400 -17.822162 -17.822162 0.00039739404 -0.00088035977 4.6941442e-05 0.0020256004 -17.822162 0 810500 -17.822162 -17.822162 4.6015484e-05 4.9339904e-05 0.00021896215 -0.0001302556 -17.822162 0 810586 -17.822162 -17.822162 2.249535e-05 4.6190054e-05 2.2161588e-05 -8.6559364e-07 -17.822162 0 Loop time of 1.89128 on 1 procs for 631 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 = -17.8204920829 -17.8221617518 -17.8221617518 Force two-norm initial, final = 0.195956 2.18251e-07 Force max component initial, final = 0.192751 1.96392e-07 Final line search alpha, max atom move = 1 1.96392e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7199 | 1.7199 | 1.7199 | 0.0 | 90.94 Neigh | 0.062756 | 0.062756 | 0.062756 | 0.0 | 3.32 Comm | 0.022259 | 0.022259 | 0.022259 | 0.0 | 1.18 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0012028 | 0.0012028 | 0.0012028 | 0.0 | 0.06 Other | | 0.08499 | | | 4.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 810586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810586 -17.835353 -17.835353 -15.670338 -1.198315 1.3683834 -47.181083 -17.835353 0 810600 -17.836883 -17.836883 -2.7146645 -8.3817014 12.308827 -12.071119 -17.836883 0 810700 -17.837199 -17.837199 -0.1467711 4.8322508 -1.5249323 -3.7476318 -17.837199 0 810800 -17.837207 -17.837207 0.015792698 0.018209604 0.084847843 -0.055679352 -17.837207 0 810900 -17.837208 -17.837208 -0.0011183267 -0.0042108552 0.00059562765 0.00026024751 -17.837208 0 811000 -17.837208 -17.837208 -0.00011564853 -0.00012522945 -0.0032488948 0.0030271787 -17.837208 0 811100 -17.837208 -17.837208 -0.00076313767 -0.0014104699 -0.0019630577 0.0010841145 -17.837208 0 811200 -17.837208 -17.837208 -6.4375994e-05 -0.0014374205 0.00034235771 0.00090193478 -17.837208 0 811300 -17.837208 -17.837208 -0.00012199836 -0.00023001028 0.00024498639 -0.00038097118 -17.837208 0 811400 -17.837208 -17.837208 3.3122149e-05 4.4488027e-05 7.6797254e-06 4.7198695e-05 -17.837208 0 811500 -17.837208 -17.837208 -2.0281007e-05 -2.1389275e-05 -2.1057451e-05 -1.8396295e-05 -17.837208 0 811600 -17.837208 -17.837208 7.1863211e-08 3.0099956e-08 1.9022964e-07 -4.7399632e-09 -17.837208 0 811700 -17.837208 -17.837208 1.7625756e-10 -1.2610611e-09 1.4400308e-09 3.4980299e-10 -17.837208 0 811716 -17.837208 -17.837208 -1.8629173e-10 -5.0472851e-10 5.2646241e-10 -5.806091e-10 -17.837208 0 Loop time of 3.51864 on 1 procs for 1130 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 = -17.8353530209 -17.8372075241 -17.8372075241 Force two-norm initial, final = 0.204082 4.50172e-12 Force max component initial, final = 0.200622 2.46905e-12 Final line search alpha, max atom move = 1 2.46905e-12 Iterations, force evaluations = 1130 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2324 | 3.2324 | 3.2324 | 0.0 | 91.86 Neigh | 0.031936 | 0.031936 | 0.031936 | 0.0 | 0.91 Comm | 0.057256 | 0.057256 | 0.057256 | 0.0 | 1.63 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.01 Modify | 0.0022736 | 0.0022736 | 0.0022736 | 0.0 | 0.06 Other | | 0.1944 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 66 Dangerous builds = 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 : 811716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811716 -17.85081 -17.85081 -16.325567 -3.9298549 2.1888777 -47.235725 -17.85081 0 811800 -17.852675 -17.852675 0.043593942 0.24788885 -0.027891164 -0.089215863 -17.852675 0 811900 -17.852707 -17.852707 -0.044535081 0.01425358 0.033702194 -0.18156102 -17.852707 0 812000 -17.852707 -17.852707 -0.10297088 -0.19096028 -0.17876405 0.060811683 -17.852707 0 812100 -17.852707 -17.852707 -0.0053576707 0.010323809 0.001901003 -0.028297824 -17.852707 0 812200 -17.852707 -17.852707 0.0011825729 -0.001555985 0.00095303118 0.0041506726 -17.852707 0 812300 -17.852707 -17.852707 -0.00047394792 -0.00021320487 -0.0006771264 -0.0005315125 -17.852707 0 812400 -17.852707 -17.852707 0.00019181887 2.7133367e-05 0.00018241966 0.00036590358 -17.852707 0 812442 -17.852707 -17.852707 2.6094328e-05 4.5511408e-05 1.4517113e-05 1.8254464e-05 -17.852707 0 Loop time of 1.74636 on 1 procs for 726 steps with 116 atoms 93.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.850809913 -17.8527070359 -17.8527070359 Force two-norm initial, final = 0.205059 2.54675e-07 Force max component initial, final = 0.20073 1.93263e-07 Final line search alpha, max atom move = 0.5 9.66313e-08 Iterations, force evaluations = 726 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6164 | 1.6164 | 1.6164 | 0.0 | 92.56 Neigh | 0.032194 | 0.032194 | 0.032194 | 0.0 | 1.84 Comm | 0.026052 | 0.026052 | 0.026052 | 0.0 | 1.49 Output | 0.00026369 | 0.00026369 | 0.00026369 | 0.0 | 0.02 Modify | 0.0013793 | 0.0013793 | 0.0013793 | 0.0 | 0.08 Other | | 0.07006 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 69 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 : 812442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812442 -17.865753 -17.865753 -15.474507 -6.2407168 3.7018682 -43.884674 -17.865753 0 812500 -17.867337 -17.867337 -0.29959189 -0.29370026 -0.10231549 -0.50275991 -17.867337 0 812600 -17.867411 -17.867411 0.16503772 0.56117102 -0.1997161 0.13365824 -17.867411 0 812700 -17.867412 -17.867412 0.035710163 0.056286886 0.011874054 0.03896955 -17.867412 0 812800 -17.867412 -17.867412 -2.4450707e-05 0.00079997723 0.00098936092 -0.0018626903 -17.867412 0 812900 -17.867412 -17.867412 -0.0081412889 -0.0089735302 -0.0074268629 -0.0080234736 -17.867412 0 813000 -17.867412 -17.867412 0.0015505087 0.0027592582 0.0019462127 -5.3944654e-05 -17.867412 0 813100 -17.867412 -17.867412 -0.00024379888 0.00051909025 -0.0010399055 -0.00021058138 -17.867412 0 813200 -17.867412 -17.867412 -9.4414173e-06 0.00021100028 -4.5013681e-05 -0.00019431085 -17.867412 0 813300 -17.867412 -17.867412 2.7853605e-07 5.5529196e-06 -3.6974734e-06 -1.0198381e-06 -17.867412 0 813400 -17.867412 -17.867412 -7.3901123e-09 3.2007205e-07 -1.8475067e-06 1.5052643e-06 -17.867412 0 813417 -17.867412 -17.867412 -1.7322583e-07 -2.9187712e-07 -2.4520654e-07 1.7406163e-08 -17.867412 0 Loop time of 2.6581 on 1 procs for 975 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 = -17.8657525316 -17.8674117772 -17.8674117772 Force two-norm initial, final = 0.192171 1.74669e-09 Force max component initial, final = 0.186375 1.23881e-09 Final line search alpha, max atom move = 1 1.23881e-09 Iterations, force evaluations = 975 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4652 | 2.4652 | 2.4652 | 0.0 | 92.74 Neigh | 0.030762 | 0.030762 | 0.030762 | 0.0 | 1.16 Comm | 0.049966 | 0.049966 | 0.049966 | 0.0 | 1.88 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.01 Modify | 0.0021009 | 0.0021009 | 0.0021009 | 0.0 | 0.08 Other | | 0.1098 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813417 -17.878517 -17.878517 -14.539729 -8.9670246 5.0703206 -39.722482 -17.878517 0 813500 -17.87966 -17.87966 -0.32853624 -0.31800781 -1.1943216 0.52672073 -17.87966 0 813600 -17.879731 -17.879731 -0.19015547 -0.12972217 -0.32137088 -0.11937337 -17.879731 0 813700 -17.879732 -17.879732 -0.081924726 -0.16025697 -0.036072277 -0.049444928 -17.879732 0 813800 -17.879732 -17.879732 0.031693072 0.07037342 -0.034546005 0.0592518 -17.879732 0 813900 -17.879732 -17.879732 0.010815327 -0.012726643 0.028496943 0.016675682 -17.879732 0 814000 -17.879732 -17.879732 -0.00043680203 -0.0021711948 0.0022574932 -0.0013967046 -17.879732 0 814100 -17.879732 -17.879732 -1.112715e-05 -1.778432e-05 -1.4026399e-06 -1.419449e-05 -17.879732 0 814191 -17.879732 -17.879732 2.0907586e-06 7.4622811e-08 3.863417e-06 2.3342361e-06 -17.879732 0 Loop time of 2.72819 on 1 procs for 774 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 = -17.8785174087 -17.8797322573 -17.8797322573 Force two-norm initial, final = 0.176752 2.12415e-08 Force max component initial, final = 0.168606 1.63887e-08 Final line search alpha, max atom move = 1 1.63887e-08 Iterations, force evaluations = 774 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4956 | 2.4956 | 2.4956 | 0.0 | 91.48 Neigh | 0.085993 | 0.085993 | 0.085993 | 0.0 | 3.15 Comm | 0.027852 | 0.027852 | 0.027852 | 0.0 | 1.02 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.05 Other | | 0.117 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 814191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814191 -17.887377 -17.887377 -8.9027307 -10.796974 8.3267261 -24.237945 -17.887377 0 814200 -17.88771 -17.88771 -0.81643999 -0.50173983 -0.77938509 -1.1681951 -17.88771 0 814300 -17.887875 -17.887875 -0.064912934 -0.0056005363 -0.0090866258 -0.18005164 -17.887875 0 814400 -17.887879 -17.887879 -0.0017555772 -0.035523034 0.054128322 -0.023872019 -17.887879 0 814500 -17.887879 -17.887879 0.0011363548 0.0079200391 -0.014606434 0.01009546 -17.887879 0 814600 -17.887879 -17.887879 0.0027801452 0.0023728108 0.0039637514 0.0020038734 -17.887879 0 814700 -17.887879 -17.887879 0.0046899884 0.0049451471 0.0024654428 0.0066593751 -17.887879 0 814797 -17.887879 -17.887879 0.00022208267 0.00040563647 0.00021725399 4.3357544e-05 -17.887879 0 Loop time of 1.41853 on 1 procs for 606 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 = -17.8873769233 -17.8878791522 -17.8878791522 Force two-norm initial, final = 0.119685 2.12694e-06 Force max component initial, final = 0.102831 1.72069e-06 Final line search alpha, max atom move = 1 1.72069e-06 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3037 | 1.3037 | 1.3037 | 0.0 | 91.90 Neigh | 0.021591 | 0.021591 | 0.021591 | 0.0 | 1.52 Comm | 0.035712 | 0.035712 | 0.035712 | 0.0 | 2.52 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.0011477 | 0.0011477 | 0.0011477 | 0.0 | 0.08 Other | | 0.05624 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 814797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814797 -17.890874 -17.890874 -3.4945572 -11.893073 10.750398 -9.3409964 -17.890874 0 814800 -17.89089 -17.89089 -0.074378725 3.0190358 -1.0887659 -2.1534061 -17.89089 0 814900 -17.890956 -17.890956 0.078190999 0.13487863 0.076956621 0.022737745 -17.890956 0 815000 -17.890957 -17.890957 0.10496941 0.077864744 0.14207871 0.094964771 -17.890957 0 815100 -17.890957 -17.890957 0.011830823 0.0068291655 0.010487085 0.018176217 -17.890957 0 815200 -17.890957 -17.890957 -0.0067751662 -0.007078693 -0.026577449 0.013330644 -17.890957 0 815300 -17.890957 -17.890957 0.017244456 0.012524746 0.022714159 0.016494461 -17.890957 0 815400 -17.890957 -17.890957 -0.0068454963 -0.012912894 0.0043025521 -0.011926147 -17.890957 0 815500 -17.890957 -17.890957 0.00020273443 2.619076e-05 0.00014841694 0.0004335956 -17.890957 0 815600 -17.890957 -17.890957 0.00070887167 0.00064776699 0.0016874649 -0.00020861694 -17.890957 0 815615 -17.890957 -17.890957 0.00015683141 0.00012935931 0.00026771737 7.3417555e-05 -17.890957 0 Loop time of 2.77478 on 1 procs for 818 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 = -17.8908738839 -17.890957069 -17.890957069 Force two-norm initial, final = 0.0790846 1.37737e-06 Force max component initial, final = 0.0504434 1.13508e-06 Final line search alpha, max atom move = 1 1.13508e-06 Iterations, force evaluations = 818 1633 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5167 | 2.5167 | 2.5167 | 0.0 | 90.70 Neigh | 0.0032699 | 0.0032699 | 0.0032699 | 0.0 | 0.12 Comm | 0.054507 | 0.054507 | 0.054507 | 0.0 | 1.96 Output | 0.00046134 | 0.00046134 | 0.00046134 | 0.0 | 0.02 Modify | 0.0014272 | 0.0014272 | 0.0014272 | 0.0 | 0.05 Other | | 0.1984 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 815615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815615 -17.889422 -17.889422 1.3890465 -12.020728 11.548107 4.6397603 -17.889422 0 815700 -17.889451 -17.889451 0.014107651 0.025233837 0.016796239 0.000292877 -17.889451 0 815800 -17.889451 -17.889451 -0.003799563 -0.0041986179 -0.0035867021 -0.003613369 -17.889451 0 815900 -17.889451 -17.889451 0.0017327353 0.0022756736 0.0020477492 0.00087478316 -17.889451 0 816000 -17.889451 -17.889451 -6.1642668e-06 -1.824205e-05 2.7910236e-06 -3.0417735e-06 -17.889451 0 816100 -17.889451 -17.889451 7.1985593e-06 -5.3419492e-07 1.4288858e-05 7.8410146e-06 -17.889451 0 816102 -17.889451 -17.889451 -2.3688488e-06 4.1329772e-07 -4.5165618e-06 -3.0032824e-06 -17.889451 0 Loop time of 1.84369 on 1 procs for 487 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 = -17.8894218092 -17.8894514256 -17.8894514256 Force two-norm initial, final = 0.0734838 2.34427e-08 Force max component initial, final = 0.0509796 1.91507e-08 Final line search alpha, max atom move = 1 1.91507e-08 Iterations, force evaluations = 487 972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7088 | 1.7088 | 1.7088 | 0.0 | 92.68 Neigh | 0.0034409 | 0.0034409 | 0.0034409 | 0.0 | 0.19 Comm | 0.035768 | 0.035768 | 0.035768 | 0.0 | 1.94 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.01 Modify | 0.00093555 | 0.00093555 | 0.00093555 | 0.0 | 0.05 Other | | 0.0945 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 816102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816102 -17.884649 -17.884649 5.9853814 -9.7500436 12.641663 15.064525 -17.884649 0 816200 -17.884828 -17.884828 0.073861657 0.1678146 0.0070037687 0.046766598 -17.884828 0 816300 -17.884829 -17.884829 0.071158677 0.030390946 0.02787327 0.15521181 -17.884829 0 816400 -17.884829 -17.884829 0.0174889 0.060164284 -0.050302186 0.042604601 -17.884829 0 816500 -17.88483 -17.88483 -0.022659331 -0.018508719 -0.029412268 -0.020057005 -17.88483 0 816600 -17.88483 -17.88483 0.0015156371 0.0018009218 0.0068147773 -0.0040687879 -17.88483 0 816700 -17.88483 -17.88483 0.0015939505 0.0027801689 -8.6102371e-05 0.0020877851 -17.88483 0 816800 -17.88483 -17.88483 -0.00093057864 -0.0012233914 -0.00071386078 -0.00085448371 -17.88483 0 816812 -17.88483 -17.88483 -0.00013350827 -0.0001011308 -0.00014798822 -0.00015140578 -17.88483 0 Loop time of 2.30993 on 1 procs for 710 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 = -17.8846485073 -17.884829854 -17.884829854 Force two-norm initial, final = 0.0939468 1.6827e-06 Force max component initial, final = 0.0638907 6.42108e-07 Final line search alpha, max atom move = 1 6.42108e-07 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.157 | 2.157 | 2.157 | 0.0 | 93.38 Neigh | 0.04512 | 0.04512 | 0.04512 | 0.0 | 1.95 Comm | 0.021122 | 0.021122 | 0.021122 | 0.0 | 0.91 Output | 0.00020552 | 0.00020552 | 0.00020552 | 0.0 | 0.01 Modify | 0.0011637 | 0.0011637 | 0.0011637 | 0.0 | 0.05 Other | | 0.0853 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 816812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816812 -17.878357 -17.878357 7.5918791 -9.1348774 11.80122 20.109295 -17.878357 0 816900 -17.87866 -17.87866 0.17048106 0.37384651 0.088355343 0.049241319 -17.87866 0 817000 -17.878662 -17.878662 -0.095824867 -0.0084565604 0.090742851 -0.36976089 -17.878662 0 817100 -17.878662 -17.878662 0.050898594 0.0250302 0.065070708 0.062594875 -17.878662 0 817200 -17.878662 -17.878662 -0.016608599 -0.018492064 -0.011227562 -0.02010617 -17.878662 0 817300 -17.878662 -17.878662 0.0001144274 0.00021306657 0.00046112596 -0.00033091034 -17.878662 0 817327 -17.878662 -17.878662 -7.5825191e-05 0.00011058482 0.00056395524 -0.00090201563 -17.878662 0 Loop time of 1.06049 on 1 procs for 515 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8783566862 -17.8786617867 -17.8786617867 Force two-norm initial, final = 0.107538 4.65127e-06 Force max component initial, final = 0.0853004 3.82598e-06 Final line search alpha, max atom move = 1 3.82598e-06 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98578 | 0.98578 | 0.98578 | 0.0 | 92.96 Neigh | 0.013991 | 0.013991 | 0.013991 | 0.0 | 1.32 Comm | 0.015594 | 0.015594 | 0.015594 | 0.0 | 1.47 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00081348 | 0.00081348 | 0.00081348 | 0.0 | 0.08 Other | | 0.04415 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 817327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817327 -17.871927 -17.871927 7.9398946 -7.3685086 10.200011 20.988181 -17.871927 0 817400 -17.87224 -17.87224 -0.06908822 0.11483253 0.024263861 -0.34636105 -17.87224 0 817500 -17.87225 -17.87225 -0.012449339 0.060603161 0.040252003 -0.13820318 -17.87225 0 817600 -17.87225 -17.87225 -0.0021942827 0.11550065 0.0031859054 -0.12526941 -17.87225 0 817700 -17.87225 -17.87225 0.019451915 -0.03375654 -0.010463458 0.10257574 -17.87225 0 817800 -17.87225 -17.87225 0.00044688577 0.00028489974 -9.9082015e-05 0.0011548396 -17.87225 0 817900 -17.87225 -17.87225 0.00018597485 2.4476984e-05 0.00017354355 0.00035990403 -17.87225 0 818000 -17.87225 -17.87225 7.8241542e-06 1.6397357e-05 1.0157728e-05 -3.0826232e-06 -17.87225 0 818097 -17.87225 -17.87225 1.0685393e-06 2.5529987e-07 4.4854762e-06 -1.5351583e-06 -17.87225 0 Loop time of 2.55553 on 1 procs for 770 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 = -17.8719266057 -17.8722504683 -17.8722504683 Force two-norm initial, final = 0.105267 2.01729e-08 Force max component initial, final = 0.0890474 1.90332e-08 Final line search alpha, max atom move = 1 1.90332e-08 Iterations, force evaluations = 770 1537 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3965 | 2.3965 | 2.3965 | 0.0 | 93.78 Neigh | 0.012789 | 0.012789 | 0.012789 | 0.0 | 0.50 Comm | 0.022777 | 0.022777 | 0.022777 | 0.0 | 0.89 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.001251 | 0.001251 | 0.001251 | 0.0 | 0.05 Other | | 0.122 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 32 Dangerous builds = 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 : 818097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818097 -17.8662 -17.8662 7.1581668 -5.6449387 8.2154612 18.903978 -17.8662 0 818100 -17.866219 -17.866219 2.7686402 1.6774466 1.5168205 5.1116534 -17.866219 0 818200 -17.866481 -17.866481 -0.043977547 -0.066994234 -0.017845419 -0.047092989 -17.866481 0 818300 -17.866482 -17.866482 0.066886559 0.079302399 0.025713301 0.095643978 -17.866482 0 818400 -17.866482 -17.866482 -0.00023546211 -0.0010483277 0.00054919021 -0.00020724883 -17.866482 0 818500 -17.866482 -17.866482 -6.7200037e-05 -0.00086448367 -0.00067243998 0.0013353235 -17.866482 0 818519 -17.866482 -17.866482 0.00025845712 9.416503e-05 0.00012540833 0.00055579799 -17.866482 0 Loop time of 1.89361 on 1 procs for 422 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 = -17.8662003254 -17.8664821395 -17.8664821395 Force two-norm initial, final = 0.0920095 2.59796e-06 Force max component initial, final = 0.0802228 2.35851e-06 Final line search alpha, max atom move = 1 2.35851e-06 Iterations, force evaluations = 422 841 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.783 | 1.783 | 1.783 | 0.0 | 94.16 Neigh | 0.012226 | 0.012226 | 0.012226 | 0.0 | 0.65 Comm | 0.042109 | 0.042109 | 0.042109 | 0.0 | 2.22 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.01 Modify | 0.00079918 | 0.00079918 | 0.00079918 | 0.0 | 0.04 Other | | 0.05538 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818519 -17.861698 -17.861698 5.6681281 -3.9999094 6.0693607 14.934933 -17.861698 0 818600 -17.861859 -17.861859 -0.039220791 0.34223698 -0.73149015 0.2715908 -17.861859 0 818700 -17.86186 -17.86186 0.0097140094 0.024065503 0.021739835 -0.01666331 -17.86186 0 818800 -17.86186 -17.86186 0.030409535 0.0019384752 0.049915939 0.039374191 -17.86186 0 818900 -17.861861 -17.861861 0.015419227 0.0246329 0.023543434 -0.0019186534 -17.861861 0 819000 -17.861861 -17.861861 0.00070348364 0.00051696496 4.0541376e-06 0.0015894318 -17.861861 0 819046 -17.861861 -17.861861 0.0012328653 0.00031027817 0.00088553685 0.0025027808 -17.861861 0 Loop time of 2.26777 on 1 procs for 527 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 = -17.8616976565 -17.8618605071 -17.8618605071 Force two-norm initial, final = 0.0715473 1.13704e-05 Force max component initial, final = 0.0633946 1.06233e-05 Final line search alpha, max atom move = 1 1.06233e-05 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1609 | 2.1609 | 2.1609 | 0.0 | 95.29 Neigh | 0.024266 | 0.024266 | 0.024266 | 0.0 | 1.07 Comm | 0.017416 | 0.017416 | 0.017416 | 0.0 | 0.77 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.01 Modify | 0.001044 | 0.001044 | 0.001044 | 0.0 | 0.05 Other | | 0.06388 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819046 -17.858595 -17.858595 3.4779831 -3.1264278 3.5573894 10.002988 -17.858595 0 819100 -17.858667 -17.858667 0.013537294 -0.017247515 0.030486819 0.027372578 -17.858667 0 819200 -17.858669 -17.858669 -0.012707693 -0.0051362726 -0.012025085 -0.02096172 -17.858669 0 819300 -17.858669 -17.858669 -0.0059890073 -0.0067702169 -0.0052246834 -0.0059721218 -17.858669 0 819400 -17.858669 -17.858669 -0.003373733 -0.0035388432 -0.0031402293 -0.0034421265 -17.858669 0 819500 -17.858669 -17.858669 0.0015446069 0.00034457385 -0.0020529288 0.0063421756 -17.858669 0 819600 -17.858669 -17.858669 -0.00074546043 -0.00070666407 -0.00091889778 -0.00061081946 -17.858669 0 819639 -17.858669 -17.858669 -7.1467272e-05 2.2276764e-05 0.00015958711 -0.00039626569 -17.858669 0 Loop time of 2.65053 on 1 procs for 593 steps with 116 atoms 47.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8585952904 -17.8586685842 -17.8586685842 Force two-norm initial, final = 0.0476771 2.01443e-06 Force max component initial, final = 0.0424671 1.68228e-06 Final line search alpha, max atom move = 1 1.68228e-06 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4265 | 2.4265 | 2.4265 | 0.0 | 91.55 Neigh | 0.0054982 | 0.0054982 | 0.0054982 | 0.0 | 0.21 Comm | 0.035315 | 0.035315 | 0.035315 | 0.0 | 1.33 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.04 Other | | 0.1819 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 819639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819639 -17.857014 -17.857014 1.5138926 -1.709724 1.4704627 4.7809389 -17.857014 0 819700 -17.85703 -17.85703 0.02466654 0.034273743 0.0067988682 0.032927009 -17.85703 0 819800 -17.857031 -17.857031 0.029054663 0.018339774 0.053004329 0.015819885 -17.857031 0 819900 -17.857031 -17.857031 0.040185004 0.0010597977 0.051472088 0.068023127 -17.857031 0 820000 -17.857031 -17.857031 -0.0077832831 -0.011078429 -0.0097234358 -0.0025479842 -17.857031 0 820100 -17.857031 -17.857031 -0.0010726065 -0.0014167047 -0.0014181383 -0.00038297649 -17.857031 0 820200 -17.857031 -17.857031 9.8261916e-05 1.5459043e-05 1.392485e-05 0.00026540185 -17.857031 0 820300 -17.857031 -17.857031 0.00016379519 0.0002993449 0.000249986 -5.7945339e-05 -17.857031 0 820343 -17.857031 -17.857031 -3.2967514e-06 5.6861013e-06 3.5421677e-06 -1.9118523e-05 -17.857031 0 Loop time of 2.0375 on 1 procs for 704 steps with 116 atoms 70.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8570143542 -17.8570310903 -17.8570310903 Force two-norm initial, final = 0.0227663 1.54336e-07 Force max component initial, final = 0.0202994 8.11738e-08 Final line search alpha, max atom move = 0.5 4.05869e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9302 | 1.9302 | 1.9302 | 0.0 | 94.73 Neigh | 0.0015571 | 0.0015571 | 0.0015571 | 0.0 | 0.08 Comm | 0.026579 | 0.026579 | 0.026579 | 0.0 | 1.30 Output | 0.014347 | 0.014347 | 0.014347 | 0.0 | 0.70 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.05 Other | | 0.06374 | | | 3.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820343 -17.857014 -17.857014 -0.11217021 0.16734848 -0.10108481 -0.40277428 -17.857014 0 820400 -17.857014 -17.857014 0.0040866961 0.0064158733 -0.019633806 0.025478021 -17.857014 0 820500 -17.857014 -17.857014 0.002131598 0.00014477091 0.0028424665 0.0034075566 -17.857014 0 820600 -17.857014 -17.857014 3.1078405e-06 1.907565e-05 1.2520343e-05 -2.2272472e-05 -17.857014 0 820629 -17.857014 -17.857014 -3.623755e-06 -1.977049e-06 -6.9154214e-06 -1.9787945e-06 -17.857014 0 Loop time of 0.69376 on 1 procs for 286 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 = -17.857014058 -17.8570142205 -17.8570142205 Force two-norm initial, final = 0.00194271 3.18101e-08 Force max component initial, final = 0.00171022 2.93635e-08 Final line search alpha, max atom move = 1 2.93635e-08 Iterations, force evaluations = 286 572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66262 | 0.66262 | 0.66262 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075879 | 0.0075879 | 0.0075879 | 0.0 | 1.09 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.02 Modify | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.06 Other | | 0.02301 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 820629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820629 -17.858596 -17.858596 -1.6878597 2.0064373 -1.6267891 -5.4432274 -17.858596 0 820700 -17.858619 -17.858619 -0.061606489 -0.088730179 -0.087539736 -0.0085495514 -17.858619 0 820800 -17.85862 -17.85862 0.02920315 0.049622604 0.042068554 -0.0040817082 -17.85862 0 820900 -17.85862 -17.85862 0.001045242 0.0022217905 0.0020370853 -0.0011231498 -17.85862 0 821000 -17.85862 -17.85862 -0.0012160287 -0.0036704971 -0.0014052905 0.0014277015 -17.85862 0 821100 -17.85862 -17.85862 -0.0005233913 -0.00083474479 -0.0008105872 7.5158098e-05 -17.85862 0 821118 -17.85862 -17.85862 -0.00027615035 -0.00020826942 -0.00087159249 0.00025141085 -17.85862 0 Loop time of 1.00612 on 1 procs for 489 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 = -17.8585961395 -17.8586195575 -17.8586195575 Force two-norm initial, final = 0.0259745 3.96281e-06 Force max component initial, final = 0.0231124 3.70067e-06 Final line search alpha, max atom move = 1 3.70067e-06 Iterations, force evaluations = 489 976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94665 | 0.94665 | 0.94665 | 0.0 | 94.09 Neigh | 0.0037012 | 0.0037012 | 0.0037012 | 0.0 | 0.37 Comm | 0.013997 | 0.013997 | 0.013997 | 0.0 | 1.39 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.08 Other | | 0.04088 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 821118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821118 -17.86177 -17.86177 -3.5353881 3.7245999 -4.0122558 -10.318509 -17.86177 0 821200 -17.861853 -17.861853 0.11003044 -0.12361922 0.33882271 0.11488782 -17.861853 0 821300 -17.861854 -17.861854 0.020115348 0.028325172 0.17617871 -0.14415784 -17.861854 0 821400 -17.861854 -17.861854 0.059895806 0.072528308 0.00070924265 0.10644987 -17.861854 0 821500 -17.861855 -17.861855 -0.011083051 0.045652684 -0.010269652 -0.068632184 -17.861855 0 821600 -17.861855 -17.861855 -0.00047923236 -0.00054137653 -0.0004251283 -0.00047119225 -17.861855 0 821700 -17.861855 -17.861855 0.00039166437 0.0008883448 -0.00071972938 0.0010063777 -17.861855 0 821722 -17.861855 -17.861855 0.00037330185 0.00061996571 -5.1148517e-05 0.00055108836 -17.861855 0 Loop time of 1.34229 on 1 procs for 604 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 = -17.8617702745 -17.8618546319 -17.8618546319 Force two-norm initial, final = 0.050305 3.53931e-06 Force max component initial, final = 0.0438109 2.63183e-06 Final line search alpha, max atom move = 1 2.63183e-06 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.256 | 1.256 | 1.256 | 0.0 | 93.57 Neigh | 0.0049202 | 0.0049202 | 0.0049202 | 0.0 | 0.37 Comm | 0.032814 | 0.032814 | 0.032814 | 0.0 | 2.44 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00076008 | 0.00076008 | 0.00076008 | 0.0 | 0.06 Other | | 0.04767 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 12 Dangerous builds = 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 : 821722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821722 -17.866357 -17.866357 -4.7462853 4.9237746 -5.5381029 -13.624527 -17.866357 0 821800 -17.866516 -17.866516 -0.031581862 -0.082941422 0.17285271 -0.18465687 -17.866516 0 821900 -17.866517 -17.866517 -0.019396645 -0.075820468 0.090659009 -0.073028478 -17.866517 0 822000 -17.866517 -17.866517 -0.0099708787 -0.0016551612 0.03401393 -0.062271405 -17.866517 0 822100 -17.866517 -17.866517 0.009943767 0.0012029307 0.03540968 -0.0067813095 -17.866517 0 822200 -17.866517 -17.866517 0.00079155407 -0.0011944669 -7.5357121e-06 0.0035766649 -17.866517 0 822277 -17.866517 -17.866517 -0.00030520961 -0.00036897382 -0.00040701281 -0.0001396422 -17.866517 0 Loop time of 1.1691 on 1 procs for 555 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 = -17.8663567156 -17.8665171989 -17.8665171989 Force two-norm initial, final = 0.0668822 2.50024e-06 Force max component initial, final = 0.0578411 1.72772e-06 Final line search alpha, max atom move = 1 1.72772e-06 Iterations, force evaluations = 555 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1007 | 1.1007 | 1.1007 | 0.0 | 94.15 Neigh | 0.0084813 | 0.0084813 | 0.0084813 | 0.0 | 0.73 Comm | 0.015416 | 0.015416 | 0.015416 | 0.0 | 1.32 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.07 Other | | 0.04357 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 822277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822277 -17.872064 -17.872064 -7.4276794 5.0377597 -8.5664824 -18.754316 -17.872064 0 822300 -17.872306 -17.872306 -0.99731948 -1.1460025 -0.76335544 -1.0826005 -17.872306 0 822400 -17.872334 -17.872334 -0.040957932 0.28356757 -0.27419497 -0.1322464 -17.872334 0 822500 -17.872336 -17.872336 -0.041501469 -0.12459516 -0.081006923 0.08109768 -17.872336 0 822600 -17.872336 -17.872336 -0.059659516 -0.20368974 -0.081838166 0.10654936 -17.872336 0 822700 -17.872337 -17.872337 -0.021947599 -0.027533979 -0.025656708 -0.012652111 -17.872337 0 822800 -17.872337 -17.872337 -0.00053400454 -0.00050224196 -0.00076197588 -0.00033779578 -17.872337 0 822900 -17.872337 -17.872337 0.00033260864 0.00053440646 9.5673866e-05 0.00036774558 -17.872337 0 822968 -17.872337 -17.872337 -5.7059123e-05 -0.00012645895 -3.4271301e-05 -1.0447122e-05 -17.872337 0 Loop time of 1.51853 on 1 procs for 691 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 = -17.8720640559 -17.8723368323 -17.8723368323 Force two-norm initial, final = 0.0912883 5.70467e-07 Force max component initial, final = 0.0796066 5.366e-07 Final line search alpha, max atom move = 1 5.366e-07 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4164 | 1.4164 | 1.4164 | 0.0 | 93.28 Neigh | 0.01291 | 0.01291 | 0.01291 | 0.0 | 0.85 Comm | 0.034717 | 0.034717 | 0.034717 | 0.0 | 2.29 Output | 0.00022078 | 0.00022078 | 0.00022078 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.06 Other | | 0.05339 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 822968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822968 -17.878402 -17.878402 -7.9661133 5.6731624 -9.4040723 -20.16743 -17.878402 0 823000 -17.878695 -17.878695 -0.36336687 -0.5545884 0.35288215 -0.88839434 -17.878695 0 823100 -17.878723 -17.878723 -0.19106027 -0.14628959 -0.30796549 -0.11892572 -17.878723 0 823200 -17.878723 -17.878723 0.046380628 0.037929214 0.046821565 0.054391106 -17.878723 0 823300 -17.878723 -17.878723 -0.0070630711 -0.0028351303 0.0081499056 -0.026503989 -17.878723 0 823400 -17.878723 -17.878723 0.0056660756 0.0040510956 0.0035025912 0.0094445402 -17.878723 0 823500 -17.878723 -17.878723 -0.00054263436 -0.0016138965 -0.00083382507 0.00081981849 -17.878723 0 823600 -17.878723 -17.878723 -7.171824e-06 -1.3679158e-05 1.2644766e-05 -2.048108e-05 -17.878723 0 823700 -17.878723 -17.878723 -5.071452e-07 2.4848679e-05 -1.2661431e-05 -1.3708684e-05 -17.878723 0 823707 -17.878723 -17.878723 8.9311982e-08 6.5535864e-08 8.683927e-07 -6.6599262e-07 -17.878723 0 Loop time of 2.17461 on 1 procs for 739 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8784019242 -17.8787229998 -17.8787229998 Force two-norm initial, final = 0.0987528 2.6877e-08 Force max component initial, final = 0.0855848 6.04306e-09 Final line search alpha, max atom move = 0.5 3.02153e-09 Iterations, force evaluations = 739 1469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0486 | 2.0486 | 2.0486 | 0.0 | 94.20 Neigh | 0.013438 | 0.013438 | 0.013438 | 0.0 | 0.62 Comm | 0.021218 | 0.021218 | 0.021218 | 0.0 | 0.98 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.01 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.04 Other | | 0.09019 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 823707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823707 -17.884405 -17.884405 -6.6991367 8.5737587 -10.843744 -17.827424 -17.884405 0 823800 -17.88467 -17.88467 -0.0051507814 0.55372715 0.010670137 -0.57984963 -17.88467 0 823900 -17.884675 -17.884675 0.039696924 0.080193183 0.027679107 0.011218482 -17.884675 0 824000 -17.884675 -17.884675 -0.011096319 -0.012481916 -0.033389897 0.012582857 -17.884675 0 824100 -17.884675 -17.884675 0.0017555214 0.0016139841 -0.00069575494 0.0043483351 -17.884675 0 824200 -17.884675 -17.884675 8.2565421e-05 0.00027032301 9.8187746e-05 -0.00012081449 -17.884675 0 824242 -17.884675 -17.884675 -0.00072846877 -0.0010895029 -0.00059029644 -0.00050560693 -17.884675 0 Loop time of 1.35996 on 1 procs for 535 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 = -17.8844049697 -17.8846745993 -17.8846745993 Force two-norm initial, final = 0.096843 5.7298e-06 Force max component initial, final = 0.0756358 4.62048e-06 Final line search alpha, max atom move = 1 4.62048e-06 Iterations, force evaluations = 535 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2548 | 1.2548 | 1.2548 | 0.0 | 92.27 Neigh | 0.020242 | 0.020242 | 0.020242 | 0.0 | 1.49 Comm | 0.016031 | 0.016031 | 0.016031 | 0.0 | 1.18 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.05 Other | | 0.06806 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824242 -17.888652 -17.888652 -5.0327589 9.2382801 -11.75127 -12.585287 -17.888652 0 824300 -17.888783 -17.888783 -0.37422745 0.0043004123 0.33048239 -1.4574652 -17.888783 0 824400 -17.888791 -17.888791 0.18060966 0.13262279 0.22821956 0.18098662 -17.888791 0 824500 -17.888792 -17.888792 -0.015187625 -0.0017346643 -0.097635399 0.053807189 -17.888792 0 824600 -17.888792 -17.888792 0.00060792854 -0.12150194 0.087146618 0.036179113 -17.888792 0 824700 -17.888792 -17.888792 0.0017679193 0.0065682443 -0.014906657 0.01364217 -17.888792 0 824800 -17.888792 -17.888792 0.0070044434 0.0065237795 0.0063968452 0.0080927056 -17.888792 0 824900 -17.888792 -17.888792 -3.0881598e-05 -0.0018004459 0.0011374777 0.00057032349 -17.888792 0 825000 -17.888792 -17.888792 -0.00061925312 -0.0005820066 -0.00059174581 -0.00068400694 -17.888792 0 825100 -17.888792 -17.888792 0.00019593075 6.8587654e-05 9.4664831e-05 0.00042453978 -17.888792 0 825160 -17.888792 -17.888792 -5.8180548e-06 -0.00010302111 -6.571886e-05 0.00015128581 -17.888792 0 Loop time of 2.19062 on 1 procs for 918 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 = -17.8886518304 -17.888792076 -17.888792076 Force two-norm initial, final = 0.0835489 9.79346e-07 Force max component initial, final = 0.0533843 6.41746e-07 Final line search alpha, max atom move = 1 6.41746e-07 Iterations, force evaluations = 918 1835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0444 | 2.0444 | 2.0444 | 0.0 | 93.33 Neigh | 0.0054317 | 0.0054317 | 0.0054317 | 0.0 | 0.25 Comm | 0.025327 | 0.025327 | 0.025327 | 0.0 | 1.16 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0013702 | 0.0013702 | 0.0013702 | 0.0 | 0.06 Other | | 0.1138 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825160 -17.889462 -17.889462 -0.38009793 11.911403 -11.089381 -1.9623158 -17.889462 0 825200 -17.889478 -17.889478 0.029843743 -0.046099914 0.036623589 0.099007553 -17.889478 0 825300 -17.889478 -17.889478 0.0030065148 -0.0046297462 0.007411308 0.0062379827 -17.889478 0 825400 -17.889478 -17.889478 -0.0045956547 -0.0057835009 0.0040678156 -0.012071279 -17.889478 0 825500 -17.889478 -17.889478 -0.0057186811 -0.012348669 0.0032902631 -0.0080976378 -17.889478 0 825600 -17.889478 -17.889478 4.2095136e-05 -0.0010835773 0.0012094188 4.439985e-07 -17.889478 0 825669 -17.889478 -17.889478 0.00066964761 0.0013927753 0.00045120307 0.00016496445 -17.889478 0 Loop time of 1.18137 on 1 procs for 509 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 = -17.8894621056 -17.8894777993 -17.8894777993 Force two-norm initial, final = 0.0695419 6.85078e-06 Force max component initial, final = 0.0505183 5.90536e-06 Final line search alpha, max atom move = 1 5.90536e-06 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1251 | 1.1251 | 1.1251 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013209 | 0.013209 | 0.013209 | 0.0 | 1.12 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.02 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.06 Other | | 0.04221 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825669 -17.885261 -17.885261 4.8938924 12.444063 -10.873168 13.110782 -17.885261 0 825700 -17.885394 -17.885394 -0.10426832 -0.12215643 -0.19638745 0.0057389111 -17.885394 0 825800 -17.8854 -17.8854 -0.10736223 0.27834794 -0.23845788 -0.36197674 -17.8854 0 825900 -17.885402 -17.885402 0.025622006 0.14479564 -0.15422661 0.086296994 -17.885402 0 826000 -17.885403 -17.885403 0.037713383 -0.017459769 -0.12231567 0.25291559 -17.885403 0 826100 -17.885404 -17.885404 -0.00033238485 -0.00089554845 -4.322168e-05 -5.8384413e-05 -17.885404 0 826200 -17.885404 -17.885404 -6.0265117e-05 -0.00014911183 0.00021764176 -0.00024932528 -17.885404 0 826249 -17.885404 -17.885404 4.5567219e-06 5.7290805e-06 2.1738452e-06 5.7672399e-06 -17.885404 0 Loop time of 1.39995 on 1 procs for 580 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 = -17.8852613001 -17.8854040995 -17.8854040995 Force two-norm initial, final = 0.0901377 8.05539e-08 Force max component initial, final = 0.0556044 2.44584e-08 Final line search alpha, max atom move = 1 2.44584e-08 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2911 | 1.2911 | 1.2911 | 0.0 | 92.22 Neigh | 0.0069704 | 0.0069704 | 0.0069704 | 0.0 | 0.50 Comm | 0.031324 | 0.031324 | 0.031324 | 0.0 | 2.24 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.07 Other | | 0.06941 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826249 -17.875678 -17.875678 11.230829 12.003763 -8.9109368 30.599661 -17.875678 0 826300 -17.876329 -17.876329 1.4354725 -1.6183476 3.3671112 2.5576539 -17.876329 0 826400 -17.876359 -17.876359 -0.012621216 -0.022013039 -0.013362129 -0.0024884805 -17.876359 0 826500 -17.876359 -17.876359 -0.0068853693 -0.00070753276 -0.016080239 -0.0038683362 -17.876359 0 826600 -17.876359 -17.876359 -0.0098392862 -0.0079875729 -0.011150869 -0.010379416 -17.876359 0 826700 -17.876359 -17.876359 0.023949833 -0.0018154936 0.041708171 0.031956822 -17.876359 0 826800 -17.876359 -17.876359 -0.0026327729 -0.0046464695 -0.0089343766 0.0056825273 -17.876359 0 826900 -17.876359 -17.876359 -0.0019251033 -0.0026738159 -0.0011541789 -0.0019473149 -17.876359 0 827000 -17.876359 -17.876359 6.0336434e-05 8.063439e-05 0.00013417147 -3.3796558e-05 -17.876359 0 827076 -17.876359 -17.876359 -6.0733401e-06 -1.7454287e-05 -1.3464524e-05 1.2698791e-05 -17.876359 0 Loop time of 1.67372 on 1 procs for 827 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 = -17.8756783978 -17.8763591273 -17.8763591273 Force two-norm initial, final = 0.146701 1.32876e-07 Force max component initial, final = 0.129795 7.4051e-08 Final line search alpha, max atom move = 1 7.4051e-08 Iterations, force evaluations = 827 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5511 | 1.5511 | 1.5511 | 0.0 | 92.68 Neigh | 0.018583 | 0.018583 | 0.018583 | 0.0 | 1.11 Comm | 0.022184 | 0.022184 | 0.022184 | 0.0 | 1.33 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.01 Modify | 0.0010757 | 0.0010757 | 0.0010757 | 0.0 | 0.06 Other | | 0.08055 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 827076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827076 -17.862035 -17.862035 17.730266 11.73007 -5.8149837 47.275712 -17.862035 0 827100 -17.863335 -17.863335 -1.797198 -3.5476411 -2.468625 0.62467219 -17.863335 0 827200 -17.863513 -17.863513 -0.89159334 -1.3821698 -0.47975953 -0.81285069 -17.863513 0 827300 -17.863516 -17.863516 0.11890026 -0.053434747 0.20320642 0.2069291 -17.863516 0 827400 -17.863516 -17.863516 0.034514397 0.14935535 -0.0019696254 -0.043842534 -17.863516 0 827500 -17.863517 -17.863517 0.049897126 0.087919056 0.058989214 0.0027831076 -17.863517 0 827600 -17.863517 -17.863517 -0.0025409556 0.0012755997 -0.0038706996 -0.005027767 -17.863517 0 827700 -17.863517 -17.863517 0.00010489053 0.00093182825 -0.0015888855 0.00097172879 -17.863517 0 827718 -17.863517 -17.863517 -6.3677848e-05 0.00021090342 -0.00064773976 0.00024580279 -17.863517 0 Loop time of 1.55739 on 1 procs for 642 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 = -17.8620345558 -17.8635165885 -17.8635165885 Force two-norm initial, final = 0.211668 3.80413e-06 Force max component initial, final = 0.200591 2.75001e-06 Final line search alpha, max atom move = 1 2.75001e-06 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4254 | 1.4254 | 1.4254 | 0.0 | 91.53 Neigh | 0.0428 | 0.0428 | 0.0428 | 0.0 | 2.75 Comm | 0.019331 | 0.019331 | 0.019331 | 0.0 | 1.24 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.02 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.07 Other | | 0.06852 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 827718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827718 -17.846622 -17.846622 20.530903 7.7865086 -3.4328613 57.239063 -17.846622 0 827800 -17.848633 -17.848633 0.824558 0.75087081 1.305846 0.41695715 -17.848633 0 827900 -17.848688 -17.848688 0.069742236 0.10488529 0.13159573 -0.027254312 -17.848688 0 828000 -17.848691 -17.848691 -0.023357687 -0.051304974 0.070054978 -0.088823066 -17.848691 0 828100 -17.848691 -17.848691 -0.0014004891 -0.0060297818 -0.013252577 0.015080891 -17.848691 0 828200 -17.848691 -17.848691 0.00031726859 0.00013680395 0.00022267792 0.00059232391 -17.848691 0 828300 -17.848691 -17.848691 0.0018415215 0.0030237223 0.0025084831 -7.6408111e-06 -17.848691 0 828400 -17.848691 -17.848691 -5.0912743e-05 -3.5595326e-06 3.8149276e-05 -0.00018732797 -17.848691 0 828417 -17.848691 -17.848691 2.3049499e-06 -1.4088149e-05 -4.3180457e-05 6.4183455e-05 -17.848691 0 Loop time of 1.60795 on 1 procs for 699 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 = -17.8466221934 -17.8486912262 -17.8486912262 Force two-norm initial, final = 0.249937 3.93528e-07 Force max component initial, final = 0.242985 2.72436e-07 Final line search alpha, max atom move = 1 2.72436e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4841 | 1.4841 | 1.4841 | 0.0 | 92.30 Neigh | 0.04376 | 0.04376 | 0.04376 | 0.0 | 2.72 Comm | 0.02127 | 0.02127 | 0.02127 | 0.0 | 1.32 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.02 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.06 Other | | 0.05757 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 828417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828417 -17.831156 -17.831156 20.013188 3.6789961 -2.9446546 59.305221 -17.831156 0 828500 -17.833376 -17.833376 -0.15924869 0.022423741 -0.23788142 -0.26228838 -17.833376 0 828600 -17.833392 -17.833392 0.029563518 0.26599673 0.0099417098 -0.18724789 -17.833392 0 828700 -17.833394 -17.833394 -0.051177295 -0.17451631 -0.31359295 0.33457737 -17.833394 0 828800 -17.833403 -17.833403 0.063899299 0.057788939 0.024323976 0.10958498 -17.833403 0 828900 -17.833403 -17.833403 -0.01649292 0.040137785 0.037891603 -0.12750815 -17.833403 0 829000 -17.833403 -17.833403 -0.011089288 -0.0019545864 -0.0067427316 -0.024570546 -17.833403 0 829100 -17.833403 -17.833403 -0.0045530079 -0.0043955556 -0.0021223366 -0.0071411316 -17.833403 0 829189 -17.833403 -17.833403 -3.3374823e-08 3.0124725e-06 -8.6852594e-07 -2.244071e-06 -17.833403 0 Loop time of 2.30655 on 1 procs for 772 steps with 116 atoms 66.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8311560932 -17.8334033652 -17.8334033652 Force two-norm initial, final = 0.257248 3.1962e-07 Force max component initial, final = 0.251904 8.26627e-08 Final line search alpha, max atom move = 0.5 4.13314e-08 Iterations, force evaluations = 772 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1521 | 2.1521 | 2.1521 | 0.0 | 93.30 Neigh | 0.020748 | 0.020748 | 0.020748 | 0.0 | 0.90 Comm | 0.024276 | 0.024276 | 0.024276 | 0.0 | 1.05 Output | 0.00021625 | 0.00021625 | 0.00021625 | 0.0 | 0.01 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.05 Other | | 0.108 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 50 Dangerous builds = 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 : 829189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829189 -17.816749 -17.816749 18.925962 0.41203492 -2.0029012 58.368752 -17.816749 0 829200 -17.818368 -17.818368 -26.871343 -35.807187 -37.02184 -7.785002 -17.818368 0 829300 -17.818837 -17.818837 -0.90874119 1.0303494 -1.955809 -1.8007639 -17.818837 0 829400 -17.81885 -17.81885 0.045056309 0.046937618 0.026229058 0.062002251 -17.81885 0 829500 -17.818851 -17.818851 0.020118708 0.013604087 0.030716702 0.016035335 -17.818851 0 829600 -17.818851 -17.818851 -0.0020868187 0.0029242676 -0.0040006879 -0.0051840358 -17.818851 0 829700 -17.818851 -17.818851 -0.00030400356 -0.0003282843 -0.00028949989 -0.0002942265 -17.818851 0 829787 -17.818851 -17.818851 8.1928638e-06 7.3341798e-06 1.9115981e-06 1.5332813e-05 -17.818851 0 Loop time of 1.21426 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 = -17.8167491397 -17.818850924 -17.818850924 Force two-norm initial, final = 0.252579 9.96164e-08 Force max component initial, final = 0.248085 6.51636e-08 Final line search alpha, max atom move = 1 6.51636e-08 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1186 | 1.1186 | 1.1186 | 0.0 | 92.12 Neigh | 0.02951 | 0.02951 | 0.02951 | 0.0 | 2.43 Comm | 0.017659 | 0.017659 | 0.017659 | 0.0 | 1.45 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00073433 | 0.00073433 | 0.00073433 | 0.0 | 0.06 Other | | 0.04765 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 829787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829787 -17.803829 -17.803829 18.826213 1.2036535 -0.8923441 56.167329 -17.803829 0 829800 -17.805353 -17.805353 -1.2773908 -1.0860054 -1.5748228 -1.1713441 -17.805353 0 829900 -17.805709 -17.805709 -0.16827691 0.14956606 -0.89212379 0.23772701 -17.805709 0 830000 -17.805715 -17.805715 -0.11344048 -0.16223065 0.033057357 -0.21114814 -17.805715 0 830100 -17.805716 -17.805716 -0.050595965 -0.051488995 -0.11359918 0.01330028 -17.805716 0 830200 -17.805716 -17.805716 -0.001255514 0.0016734555 -0.0027955506 -0.0026444468 -17.805716 0 830300 -17.805716 -17.805716 -0.00031003851 -0.00083733681 -0.00052209782 0.0004293191 -17.805716 0 830376 -17.805716 -17.805716 -0.00018187647 -0.00083097768 0.00023827401 4.7074251e-05 -17.805716 0 Loop time of 1.20197 on 1 procs for 589 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 = -17.8038286797 -17.8057162333 -17.8057162333 Force two-norm initial, final = 0.24289 4.62706e-06 Force max component initial, final = 0.23887 3.53648e-06 Final line search alpha, max atom move = 1 3.53648e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1169 | 1.1169 | 1.1169 | 0.0 | 92.92 Neigh | 0.020088 | 0.020088 | 0.020088 | 0.0 | 1.67 Comm | 0.016931 | 0.016931 | 0.016931 | 0.0 | 1.41 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.02 Modify | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.06 Other | | 0.04717 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 830376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830376 -17.792652 -17.792652 15.591076 -1.8901202 -0.76245831 49.425807 -17.792652 0 830400 -17.793964 -17.793964 -0.63650465 -0.44455801 -0.83817566 -0.62678027 -17.793964 0 830500 -17.794135 -17.794135 0.20969107 -0.10590587 0.17180872 0.56317037 -17.794135 0 830600 -17.794141 -17.794141 0.093845195 0.26285263 0.055242652 -0.036559699 -17.794141 0 830700 -17.794141 -17.794141 -0.0013474189 0.015897045 -0.0015233426 -0.018415959 -17.794141 0 830800 -17.794141 -17.794141 -0.029741897 -0.02297305 -0.03316449 -0.03308815 -17.794141 0 830900 -17.794141 -17.794141 0.003580902 0.0040290031 0.0014130274 0.0053006755 -17.794141 0 831000 -17.794141 -17.794141 -4.5534178e-05 -3.1283531e-05 -3.168328e-05 -7.3635722e-05 -17.794141 0 831082 -17.794141 -17.794141 -5.2408065e-08 -2.8831716e-07 6.9135369e-08 6.195759e-08 -17.794141 0 Loop time of 1.825 on 1 procs for 706 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7926520641 -17.7941414494 -17.7941414494 Force two-norm initial, final = 0.213971 7.71054e-08 Force max component initial, final = 0.210329 1.6334e-08 Final line search alpha, max atom move = 0.5 8.167e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6939 | 1.6939 | 1.6939 | 0.0 | 92.82 Neigh | 0.017092 | 0.017092 | 0.017092 | 0.0 | 0.94 Comm | 0.022254 | 0.022254 | 0.022254 | 0.0 | 1.22 Output | 0.00021577 | 0.00021577 | 0.00021577 | 0.0 | 0.01 Modify | 0.001271 | 0.001271 | 0.001271 | 0.0 | 0.07 Other | | 0.09027 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 831082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831082 -17.793704 -17.793704 0.55582518 0.13065042 -0.21106364 1.7478888 -17.793704 0 831100 -17.793706 -17.793706 0.042473315 -0.035255585 0.28194654 -0.11927101 -17.793706 0 831200 -17.793707 -17.793707 0.0004790639 -0.00060567749 0.00033085323 0.001712016 -17.793707 0 831300 -17.793707 -17.793707 0.0057883699 0.0080422513 0.0060160284 0.00330683 -17.793707 0 831354 -17.793707 -17.793707 0.00115231 0.0010122135 0.0007413145 0.0017034021 -17.793707 0 Loop time of 0.960441 on 1 procs for 272 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 = -17.7937044911 -17.7937065786 -17.7937065786 Force two-norm initial, final = 0.00763145 9.85548e-06 Force max component initial, final = 0.00744206 7.25264e-06 Final line search alpha, max atom move = 1 7.25264e-06 Iterations, force evaluations = 272 543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92983 | 0.92983 | 0.92983 | 0.0 | 96.81 Neigh | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.17 Comm | 0.0071454 | 0.0071454 | 0.0071454 | 0.0 | 0.74 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.04 Other | | 0.02136 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831354 -17.782589 -17.782589 14.146278 -1.7817269 -0.18037632 44.400936 -17.782589 0 831400 -17.78371 -17.78371 6.0006529 7.2659223 5.0660323 5.6700042 -17.78371 0 831500 -17.783764 -17.783764 -0.17300033 -1.3022464 0.15652985 0.62671554 -17.783764 0 831600 -17.783768 -17.783768 -0.19207974 0.057029814 -0.35832643 -0.2749426 -17.783768 0 831700 -17.783768 -17.783768 0.059926462 0.08943567 0.10082232 -0.010478601 -17.783768 0 831800 -17.783769 -17.783769 -0.013655486 -0.0046433471 -0.019002838 -0.017320273 -17.783769 0 831900 -17.783769 -17.783769 -0.00036250253 -0.00066993844 -0.00029829384 -0.00011927529 -17.783769 0 831961 -17.783769 -17.783769 0.00035939834 -0.0002128413 0.00062601361 0.00066502271 -17.783769 0 Loop time of 1.62889 on 1 procs for 607 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 = -17.7825886298 -17.7837685352 -17.7837685352 Force two-norm initial, final = 0.192135 4.07609e-06 Force max component initial, final = 0.189052 2.83153e-06 Final line search alpha, max atom move = 1 2.83153e-06 Iterations, force evaluations = 607 1213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5216 | 1.5216 | 1.5216 | 0.0 | 93.41 Neigh | 0.022217 | 0.022217 | 0.022217 | 0.0 | 1.36 Comm | 0.031191 | 0.031191 | 0.031191 | 0.0 | 1.91 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010545 | 0.0010545 | 0.0010545 | 0.0 | 0.06 Other | | 0.05266 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 831961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831961 -17.774541 -17.774541 11.909825 -2.0643514 -0.046568162 37.840394 -17.774541 0 832000 -17.775353 -17.775353 -0.69989708 -0.53277996 -1.3600863 -0.20682502 -17.775353 0 832100 -17.775399 -17.775399 -0.85399629 -0.97801816 -0.74498882 -0.83898187 -17.775399 0 832200 -17.775405 -17.775405 0.050612467 0.045257931 0.12885343 -0.02227396 -17.775405 0 832300 -17.775405 -17.775405 0.020379382 -0.0051049325 0.074424294 -0.0081812155 -17.775405 0 832400 -17.775405 -17.775405 0.019849583 0.023641719 0.0098104056 0.026096623 -17.775405 0 832500 -17.775405 -17.775405 -0.003447203 -0.0026928738 -0.0064458294 -0.0012029058 -17.775405 0 832600 -17.775405 -17.775405 1.7438269e-05 1.0153847e-05 0.00020947133 -0.00016731037 -17.775405 0 832672 -17.775405 -17.775405 -8.494658e-08 -4.9032396e-06 2.6083048e-06 2.0400951e-06 -17.775405 0 Loop time of 1.97393 on 1 procs for 711 steps with 116 atoms 70.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7745406737 -17.7754047234 -17.7754047234 Force two-norm initial, final = 0.163872 1.89392e-07 Force max component initial, final = 0.1612 4.31077e-08 Final line search alpha, max atom move = 0.5 2.15539e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8607 | 1.8607 | 1.8607 | 0.0 | 94.27 Neigh | 0.012561 | 0.012561 | 0.012561 | 0.0 | 0.64 Comm | 0.027157 | 0.027157 | 0.027157 | 0.0 | 1.38 Output | 0.00018811 | 0.00018811 | 0.00018811 | 0.0 | 0.01 Modify | 0.0010302 | 0.0010302 | 0.0010302 | 0.0 | 0.05 Other | | 0.07225 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 832672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832672 -17.767941 -17.767941 9.7615401 -2.0600499 0.016462271 31.328208 -17.767941 0 832700 -17.768475 -17.768475 -0.67168937 -0.017309898 -1.2501299 -0.74762833 -17.768475 0 832800 -17.768535 -17.768535 0.62273702 -0.15551137 0.50341069 1.5203118 -17.768535 0 832900 -17.768539 -17.768539 0.19253654 0.22648106 -0.047133602 0.39826216 -17.768539 0 833000 -17.768539 -17.768539 -0.034844492 0.0057635069 0.038722907 -0.14901989 -17.768539 0 833100 -17.76854 -17.76854 -0.037841528 -0.10330123 0.047584545 -0.057807897 -17.76854 0 833200 -17.76854 -17.76854 -0.010547785 0.032456095 -0.018731327 -0.045368124 -17.76854 0 833300 -17.76854 -17.76854 0.011458369 0.014533643 0.0071883503 0.012653113 -17.76854 0 833400 -17.76854 -17.76854 -0.0071233674 -0.014365925 0.0060460764 -0.013050253 -17.76854 0 833500 -17.76854 -17.76854 0.0002708791 0.00030654632 -7.7626248e-05 0.00058371723 -17.76854 0 833600 -17.76854 -17.76854 1.2446821e-05 3.2560099e-05 -8.4698926e-06 1.3250256e-05 -17.76854 0 833656 -17.76854 -17.76854 4.0396162e-07 -5.8317132e-06 7.0885333e-06 -4.4935246e-08 -17.76854 0 Loop time of 2.0227 on 1 procs for 984 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 = -17.7679413842 -17.7685403814 -17.7685403814 Force two-norm initial, final = 0.135776 4.02048e-08 Force max component initial, final = 0.133517 3.02206e-08 Final line search alpha, max atom move = 1 3.02206e-08 Iterations, force evaluations = 984 1967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8989 | 1.8989 | 1.8989 | 0.0 | 93.88 Neigh | 0.015534 | 0.015534 | 0.015534 | 0.0 | 0.77 Comm | 0.02741 | 0.02741 | 0.02741 | 0.0 | 1.36 Output | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.01 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.07 Other | | 0.07918 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 833656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833656 -17.762702 -17.762702 7.7291651 -1.8570606 0.038988414 25.005568 -17.762702 0 833700 -17.763069 -17.763069 -0.81715557 0.33445753 -2.251501 -0.53442321 -17.763069 0 833800 -17.763087 -17.763087 -0.058079138 -0.47174465 -0.012629155 0.31013639 -17.763087 0 833900 -17.763088 -17.763088 0.012607882 -0.0013203065 0.094842703 -0.055698749 -17.763088 0 834000 -17.763088 -17.763088 -0.014824743 0.009934932 -0.094359994 0.039950832 -17.763088 0 834100 -17.763088 -17.763088 0.0053629882 0.0074282974 0.0041513626 0.0045093048 -17.763088 0 834200 -17.763088 -17.763088 0.010243529 0.0041978613 0.010224245 0.01630848 -17.763088 0 834300 -17.763088 -17.763088 0.00065541773 0.00059825764 -0.0005646971 0.0019326926 -17.763088 0 834362 -17.763088 -17.763088 -4.245467e-08 1.1443092e-06 -1.5102902e-06 2.38617e-07 -17.763088 0 Loop time of 2.11181 on 1 procs for 706 steps with 116 atoms 72.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7627016209 -17.7630883841 -17.7630883841 Force two-norm initial, final = 0.108448 1.15869e-07 Force max component initial, final = 0.10661 2.35943e-08 Final line search alpha, max atom move = 0.5 1.17971e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.003 | 2.003 | 2.003 | 0.0 | 94.85 Neigh | 0.013799 | 0.013799 | 0.013799 | 0.0 | 0.65 Comm | 0.030149 | 0.030149 | 0.030149 | 0.0 | 1.43 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.01 Modify | 0.0011795 | 0.0011795 | 0.0011795 | 0.0 | 0.06 Other | | 0.06339 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 834362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 834362 -17.758742 -17.758742 5.8141873 -1.5212245 0.037964705 18.925822 -17.758742 0 834400 -17.758949 -17.758949 0.23576202 -0.22056118 0.53922096 0.38862628 -17.758949 0 834500 -17.75896 -17.75896 -0.32266184 -0.20466269 -0.4449656 -0.31835723 -17.75896 0 834600 -17.758963 -17.758963 0.030949419 0.25346188 0.045910733 -0.20652435 -17.758963 0 834700 -17.758965 -17.758965 0.21521096 0.33799498 0.1548344 0.15280351 -17.758965 0 834800 -17.758967 -17.758967 -9.8228087e-06 0.0065121664 -0.0087414666 0.0021998318 -17.758967 0 834900 -17.758967 -17.758967 -0.00049741018 -0.010143135 0.0041016049 0.0045492994 -17.758967 0 835000 -17.758967 -17.758967 -0.00018447537 0.00014954576 -0.00048795543 -0.00021501642 -17.758967 0 835025 -17.758967 -17.758967 4.5968471e-06 9.9308005e-06 4.0105546e-05 -3.6245805e-05 -17.758967 0 Loop time of 1.90462 on 1 procs for 663 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 = -17.7587418679 -17.7589667422 -17.7589667422 Force two-norm initial, final = 0.0821265 4.20099e-07 Force max component initial, final = 0.0807144 1.71078e-07 Final line search alpha, max atom move = 1 1.71078e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7868 | 1.7868 | 1.7868 | 0.0 | 93.82 Neigh | 0.010179 | 0.010179 | 0.010179 | 0.0 | 0.53 Comm | 0.049852 | 0.049852 | 0.049852 | 0.0 | 2.62 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00081015 | 0.00081015 | 0.00081015 | 0.0 | 0.04 Other | | 0.0568 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 24 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 835025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835025 -17.755998 -17.755998 4.0054521 -1.1022421 0.023929127 13.094669 -17.755998 0 835100 -17.756103 -17.756103 -0.17012761 -0.89712776 0.047672376 0.33907254 -17.756103 0 835200 -17.756106 -17.756106 -0.058641032 0.041498375 -0.20498676 -0.012434708 -17.756106 0 835300 -17.756107 -17.756107 -0.031816253 -0.077304294 0.048240975 -0.06638544 -17.756107 0 835400 -17.756107 -17.756107 -0.02660878 0.04952093 -0.13328111 0.0039338368 -17.756107 0 835500 -17.756107 -17.756107 -0.0021035075 -0.0041596712 0.00063234827 -0.0027831996 -17.756107 0 835600 -17.756107 -17.756107 0.0026694265 0.0023446132 0.0029775049 0.0026861613 -17.756107 0 835700 -17.756107 -17.756107 -0.0013668707 0.0008654085 -0.0040848503 -0.00088117028 -17.756107 0 835782 -17.756107 -17.756107 -2.2536204e-05 -3.0506789e-05 -7.4306166e-05 3.7204343e-05 -17.756107 0 Loop time of 1.85658 on 1 procs for 757 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 = -17.7559980927 -17.7561074883 -17.7561074883 Force two-norm initial, final = 0.0568446 3.80725e-07 Force max component initial, final = 0.0558591 3.17022e-07 Final line search alpha, max atom move = 1 3.17022e-07 Iterations, force evaluations = 757 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7494 | 1.7494 | 1.7494 | 0.0 | 94.23 Neigh | 0.0064409 | 0.0064409 | 0.0064409 | 0.0 | 0.35 Comm | 0.02118 | 0.02118 | 0.02118 | 0.0 | 1.14 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0011785 | 0.0011785 | 0.0011785 | 0.0 | 0.06 Other | | 0.0782 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 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 : 835782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835782 -17.754425 -17.754425 2.2858024 -0.63786083 0.0028633149 7.4924048 -17.754425 0 835800 -17.754456 -17.754456 0.26566709 -0.97543724 -0.72838782 2.5008263 -17.754456 0 835900 -17.754459 -17.754459 0.10387975 0.20338995 0.098563637 0.0096856731 -17.754459 0 836000 -17.75446 -17.75446 -0.080612508 -0.14115334 -0.096742068 -0.0039421124 -17.75446 0 836100 -17.754461 -17.754461 -0.055509088 0.00012827981 -0.11338987 -0.053265678 -17.754461 0 836200 -17.754461 -17.754461 -9.1018641e-05 0.0090428393 -0.0010852606 -0.0082306346 -17.754461 0 836300 -17.754461 -17.754461 -3.312508e-05 -0.00014043235 0.00072262356 -0.00068156645 -17.754461 0 836341 -17.754461 -17.754461 1.1043585e-06 4.7583667e-06 1.3646297e-08 -1.4589373e-06 -17.754461 0 Loop time of 1.60704 on 1 procs for 559 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 = -17.7544245154 -17.7544609372 -17.7544609372 Force two-norm initial, final = 0.0325294 3.54096e-08 Force max component initial, final = 0.0319663 2.03037e-08 Final line search alpha, max atom move = 1 2.03037e-08 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4775 | 1.4775 | 1.4775 | 0.0 | 91.94 Neigh | 0.0027683 | 0.0027683 | 0.0027683 | 0.0 | 0.17 Comm | 0.047138 | 0.047138 | 0.047138 | 0.0 | 2.93 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.02 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.06 Other | | 0.07835 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 836341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836341 -17.753995 -17.753995 0.63608688 -0.15746264 -0.021181853 2.0869051 -17.753995 0 836400 -17.753998 -17.753998 -0.0041616543 -0.024093064 0.0056688316 0.0059392693 -17.753998 0 836500 -17.753998 -17.753998 -0.011990085 -0.0057268703 -0.020498915 -0.0097444698 -17.753998 0 836600 -17.753998 -17.753998 -4.9894317e-05 0.0010461959 -0.0012203373 2.4458426e-05 -17.753998 0 836696 -17.753998 -17.753998 3.9655635e-08 1.3090811e-05 -1.2604403e-05 -3.6744177e-07 -17.753998 0 Loop time of 0.878309 on 1 procs for 355 steps with 116 atoms 83.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7539946984 -17.7539975742 -17.7539975742 Force two-norm initial, final = 0.00905458 3.83792e-07 Force max component initial, final = 0.00890464 7.37756e-08 Final line search alpha, max atom move = 0.5 3.68878e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81986 | 0.81986 | 0.81986 | 0.0 | 93.35 Neigh | 0.001816 | 0.001816 | 0.001816 | 0.0 | 0.21 Comm | 0.0096834 | 0.0096834 | 0.0096834 | 0.0 | 1.10 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.06 Other | | 0.04638 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836696 -17.754702 -17.754702 -0.96328989 0.31451116 -0.046068402 -3.1583124 -17.754702 0 836700 -17.754705 -17.754705 -2.6748272 -4.5518087 -0.58627782 -2.8863951 -17.754705 0 836800 -17.754708 -17.754708 0.072508935 0.17407153 0.11128931 -0.067834028 -17.754708 0 836900 -17.754709 -17.754709 0.035902556 0.092041898 0.050535473 -0.034869705 -17.754709 0 837000 -17.754709 -17.754709 0.025741711 0.0200587 0.047730584 0.009435849 -17.754709 0 837100 -17.754709 -17.754709 -0.0068731001 -0.014317755 -0.025303066 0.019001522 -17.754709 0 837200 -17.754709 -17.754709 -0.00028122782 4.9605798e-05 -8.0806157e-05 -0.00081248309 -17.754709 0 837300 -17.754709 -17.754709 0.00061909894 0.00048925272 0.00028738634 0.0010806578 -17.754709 0 837400 -17.754709 -17.754709 9.8705207e-06 0.00059565562 -0.00036468583 -0.00020135823 -17.754709 0 837411 -17.754709 -17.754709 -2.3160356e-07 3.1913728e-06 2.9496002e-07 -4.1811434e-06 -17.754709 0 Loop time of 2.22644 on 1 procs for 715 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 = -17.7547020756 -17.754708787 -17.754708787 Force two-norm initial, final = 0.013732 9.85535e-08 Force max component initial, final = 0.0134766 2.04658e-08 Final line search alpha, max atom move = 1 2.04658e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0907 | 2.0907 | 2.0907 | 0.0 | 93.90 Neigh | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.05 Comm | 0.022051 | 0.022051 | 0.022051 | 0.0 | 0.99 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.01 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.06 Other | | 0.111 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837411 -17.75656 -17.75656 -2.531063 0.75638962 -0.069705299 -8.2798732 -17.75656 0 837500 -17.756606 -17.756606 -0.13281957 -0.13951178 -0.012961517 -0.24598543 -17.756606 0 837600 -17.756607 -17.756607 -0.01482231 -0.010362353 0.0098404059 -0.043944983 -17.756607 0 837700 -17.756607 -17.756607 -0.011992669 -0.058195296 0.028658289 -0.0064410003 -17.756607 0 837800 -17.756607 -17.756607 -0.021119886 -0.014981593 -0.019400824 -0.02897724 -17.756607 0 837900 -17.756607 -17.756607 0.00024345416 0.0019646797 -0.00010025452 -0.0011340627 -17.756607 0 838000 -17.756607 -17.756607 1.0458089e-05 6.0226998e-06 1.6844476e-05 8.5070921e-06 -17.756607 0 838100 -17.756607 -17.756607 6.5053802e-08 1.2309533e-07 -1.3808921e-07 2.1015528e-07 -17.756607 0 838200 -17.756607 -17.756607 1.5498815e-09 1.7752372e-09 8.1949116e-09 -5.3205043e-09 -17.756607 0 838300 -17.756607 -17.756607 3.77151e-10 1.4336236e-09 1.7308714e-09 -2.033042e-09 -17.756607 0 838338 -17.756607 -17.756607 -1.233026e-13 -4.3619005e-11 1.114193e-10 -6.8170199e-11 -17.756607 0 Loop time of 2.87506 on 1 procs for 927 steps with 116 atoms 66.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7565600142 -17.7566070192 -17.7566070192 Force two-norm initial, final = 0.0359698 6.83512e-13 Force max component initial, final = 0.035329 4.75362e-13 Final line search alpha, max atom move = 1 4.75362e-13 Iterations, force evaluations = 927 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7395 | 2.7395 | 2.7395 | 0.0 | 95.29 Neigh | 0.0047371 | 0.0047371 | 0.0047371 | 0.0 | 0.16 Comm | 0.026479 | 0.026479 | 0.026479 | 0.0 | 0.92 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.01 Modify | 0.001456 | 0.001456 | 0.001456 | 0.0 | 0.05 Other | | 0.1025 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 838338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 838338 -17.759602 -17.759602 -4.0845387 1.1470071 -0.089854786 -13.310768 -17.759602 0 838400 -17.759722 -17.759722 -0.018251803 -0.026836102 0.029749385 -0.057668693 -17.759722 0 838500 -17.759725 -17.759725 0.065907083 -0.0013760232 0.049732355 0.14936492 -17.759725 0 838600 -17.759725 -17.759725 -0.074189599 -0.17253555 -0.036225629 -0.013807622 -17.759725 0 838700 -17.759725 -17.759725 -0.0088316147 -0.032092731 0.0056219664 -2.4079311e-05 -17.759725 0 838800 -17.759725 -17.759725 -0.011856567 -0.01163145 -0.034291038 0.010352786 -17.759725 0 838900 -17.759725 -17.759725 -0.007268715 -0.0098465038 -0.004275834 -0.0076838072 -17.759725 0 839000 -17.759725 -17.759725 -0.00078246858 0.002384054 -0.0020716284 -0.0026598314 -17.759725 0 839089 -17.759725 -17.759725 -1.1386687e-06 -6.7822969e-05 -2.0936386e-05 8.5343349e-05 -17.759725 0 Loop time of 1.79083 on 1 procs for 751 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 = -17.7596015961 -17.7597254931 -17.7597254931 Force two-norm initial, final = 0.0577967 6.34634e-07 Force max component initial, final = 0.0567887 3.64105e-07 Final line search alpha, max atom move = 1 3.64105e-07 Iterations, force evaluations = 751 1501 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6935 | 1.6935 | 1.6935 | 0.0 | 94.56 Neigh | 0.0094898 | 0.0094898 | 0.0094898 | 0.0 | 0.53 Comm | 0.022797 | 0.022797 | 0.022797 | 0.0 | 1.27 Output | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.01 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.07 Other | | 0.0635 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 839089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839089 -17.763879 -17.763879 -5.6387742 1.4635281 -0.1031683 -18.276682 -17.763879 0 839100 -17.764046 -17.764046 -1.0958499 0.95513972 -1.6520647 -2.5906248 -17.764046 0 839200 -17.764107 -17.764107 0.1490077 -0.31046556 1.1619922 -0.40450359 -17.764107 0 839300 -17.764115 -17.764115 0.094271737 0.66848039 -0.099297326 -0.28636786 -17.764115 0 839400 -17.764117 -17.764117 0.010889768 0.031074302 0.1417625 -0.1401675 -17.764117 0 839500 -17.764117 -17.764117 0.0076261617 0.020615747 0.038298103 -0.036035364 -17.764117 0 839600 -17.764117 -17.764117 -0.056626061 -0.083228475 -0.042472424 -0.044177283 -17.764117 0 839700 -17.764117 -17.764117 0.0066435078 -0.003723295 0.0076997253 0.015954093 -17.764117 0 839800 -17.764117 -17.764117 -0.011612116 0.0073366655 -0.031772376 -0.010400637 -17.764117 0 839900 -17.764117 -17.764117 -0.00067436169 -0.0044326186 0.0018765711 0.00053296246 -17.764117 0 840000 -17.764117 -17.764117 0.00023389502 0.00028862127 0.00022827743 0.00018478637 -17.764117 0 840100 -17.764117 -17.764117 -7.7889804e-05 -6.6674849e-05 -9.3788272e-05 -7.320629e-05 -17.764117 0 840122 -17.764117 -17.764117 -1.0882518e-05 -0.00014760934 0.00010235937 1.260241e-05 -17.764117 0 Loop time of 2.79138 on 1 procs for 1033 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 = -17.7638788678 -17.7641172714 -17.7641172714 Force two-norm initial, final = 0.0793151 7.68629e-07 Force max component initial, final = 0.077961 6.29471e-07 Final line search alpha, max atom move = 1 6.29471e-07 Iterations, force evaluations = 1033 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6092 | 2.6092 | 2.6092 | 0.0 | 93.48 Neigh | 0.028036 | 0.028036 | 0.028036 | 0.0 | 1.00 Comm | 0.030409 | 0.030409 | 0.030409 | 0.0 | 1.09 Output | 0.00027514 | 0.00027514 | 0.00027514 | 0.0 | 0.01 Modify | 0.0015681 | 0.0015681 | 0.0015681 | 0.0 | 0.06 Other | | 0.1218 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 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 : 840122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840122 -17.769461 -17.769461 -7.205207 1.6794945 -0.10403275 -23.191083 -17.769461 0 840200 -17.76984 -17.76984 -1.2630395 -1.5501832 0.092171538 -2.3311069 -17.76984 0 840300 -17.769853 -17.769853 -0.011808091 -0.019365885 0.0013271532 -0.017385543 -17.769853 0 840400 -17.769853 -17.769853 0.0052761433 0.0020309848 0.0086163436 0.0051811016 -17.769853 0 840500 -17.769853 -17.769853 -3.954481e-05 6.8575444e-05 1.76557e-05 -0.00020486557 -17.769853 0 840573 -17.769853 -17.769853 -0.00015538702 -9.9059317e-05 -0.00017797154 -0.00018913021 -17.769853 0 Loop time of 1.04425 on 1 procs for 451 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 = -17.7694609046 -17.7698529652 -17.7698529652 Force two-norm initial, final = 0.100576 1.19115e-06 Force max component initial, final = 0.098899 8.06547e-07 Final line search alpha, max atom move = 1 8.06547e-07 Iterations, force evaluations = 451 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96348 | 0.96348 | 0.96348 | 0.0 | 92.26 Neigh | 0.032559 | 0.032559 | 0.032559 | 0.0 | 3.12 Comm | 0.012767 | 0.012767 | 0.012767 | 0.0 | 1.22 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00054717 | 0.00054717 | 0.00054717 | 0.0 | 0.05 Other | | 0.0348 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 840573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 840573 -17.77643 -17.77643 -8.7893285 1.7623958 -0.083980372 -28.046401 -17.77643 0 840600 -17.776922 -17.776922 0.41933582 -0.063997214 1.373579 -0.051574321 -17.776922 0 840700 -17.777009 -17.777009 -0.88728518 -1.1695891 -0.93956743 -0.55269899 -17.777009 0 840800 -17.777016 -17.777016 -0.074367803 -0.30455293 0.21526581 -0.13381629 -17.777016 0 840900 -17.777016 -17.777016 -1.0050189e-08 -0.00097270613 -0.00084198781 0.0018146638 -17.777016 0 841000 -17.777016 -17.777016 0.0068009052 0.0041439838 0.0092668944 0.0069918374 -17.777016 0 841100 -17.777016 -17.777016 -0.0021681522 -0.0013426282 -0.0032873541 -0.0018744745 -17.777016 0 841200 -17.777016 -17.777016 0.00091457008 0.00093408896 0.00098538951 0.00082423177 -17.777016 0 841256 -17.777016 -17.777016 -0.00039105026 -0.00056970212 5.7558382e-05 -0.00066100704 -17.777016 0 Loop time of 1.65253 on 1 procs for 683 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 = -17.7764295524 -17.7770156965 -17.7770156965 Force two-norm initial, final = 0.121544 3.83301e-06 Force max component initial, final = 0.119566 2.81797e-06 Final line search alpha, max atom move = 1 2.81797e-06 Iterations, force evaluations = 683 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5546 | 1.5546 | 1.5546 | 0.0 | 94.08 Neigh | 0.018849 | 0.018849 | 0.018849 | 0.0 | 1.14 Comm | 0.020612 | 0.020612 | 0.020612 | 0.0 | 1.25 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.0010531 | 0.0010531 | 0.0010531 | 0.0 | 0.06 Other | | 0.05724 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 841256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841256 -17.784982 -17.784982 -8.9408268 3.6735443 0.14710317 -30.643128 -17.784982 0 841300 -17.785704 -17.785704 0.57678119 0.28607323 0.7541474 0.69012294 -17.785704 0 841400 -17.785747 -17.785747 -0.010448743 -0.015671787 -0.01628127 0.00060682583 -17.785747 0 841500 -17.785747 -17.785747 -0.015940605 -0.0098298688 -0.02138248 -0.016609466 -17.785747 0 841600 -17.785747 -17.785747 -0.0050069194 -0.0029277043 -0.011060014 -0.0010330396 -17.785747 0 841700 -17.785747 -17.785747 -0.001561926 -0.013797882 0.0021645189 0.0069475854 -17.785747 0 841800 -17.785747 -17.785747 -0.0010358902 -0.00096888571 -0.0012215767 -0.00091720817 -17.785747 0 841900 -17.785747 -17.785747 -5.255126e-05 0.00037741831 -0.00033414989 -0.0002009222 -17.785747 0 842000 -17.785747 -17.785747 -0.0005572555 -0.00082544073 -0.0002728296 -0.00057349617 -17.785747 0 842036 -17.785747 -17.785747 4.2448144e-05 9.8461096e-05 2.6735754e-05 2.147582e-06 -17.785747 0 Loop time of 2.28608 on 1 procs for 780 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 = -17.7849820087 -17.7857473488 -17.7857473488 Force two-norm initial, final = 0.133655 7.60551e-07 Force max component initial, final = 0.130586 4.19385e-07 Final line search alpha, max atom move = 1 4.19385e-07 Iterations, force evaluations = 780 1559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1532 | 2.1532 | 2.1532 | 0.0 | 94.19 Neigh | 0.026994 | 0.026994 | 0.026994 | 0.0 | 1.18 Comm | 0.026984 | 0.026984 | 0.026984 | 0.0 | 1.18 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.01 Modify | 0.0013542 | 0.0013542 | 0.0013542 | 0.0 | 0.06 Other | | 0.07727 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 62 Dangerous builds = 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 : 842036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842036 -17.79503 -17.79503 -11.985425 1.268684 0.074474618 -37.299433 -17.79503 0 842100 -17.796089 -17.796089 -1.3404106 -2.9809157 1.1253823 -2.1656985 -17.796089 0 842200 -17.796117 -17.796117 -0.10500591 0.10446267 -0.57548786 0.15600744 -17.796117 0 842300 -17.796118 -17.796118 0.036630882 -0.020025288 -0.0033839326 0.13330187 -17.796118 0 842400 -17.796118 -17.796118 -0.11246247 -0.15300065 -0.028395356 -0.15599141 -17.796118 0 842500 -17.796118 -17.796118 4.1053549e-06 9.1690357e-05 5.3438861e-06 -8.4718178e-05 -17.796118 0 842589 -17.796118 -17.796118 -3.7412221e-08 1.7834585e-06 7.6667457e-07 -2.6623697e-06 -17.796118 0 Loop time of 1.70279 on 1 procs for 553 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 = -17.7950303814 -17.7961179608 -17.7961179608 Force two-norm initial, final = 0.161379 4.45126e-08 Force max component initial, final = 0.158886 1.13412e-08 Final line search alpha, max atom move = 1 1.13412e-08 Iterations, force evaluations = 553 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5926 | 1.5926 | 1.5926 | 0.0 | 93.53 Neigh | 0.033685 | 0.033685 | 0.033685 | 0.0 | 1.98 Comm | 0.020656 | 0.020656 | 0.020656 | 0.0 | 1.21 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00095391 | 0.00095391 | 0.00095391 | 0.0 | 0.06 Other | | 0.05477 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 72 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842589 -17.806696 -17.806696 -14.248672 -0.39829024 0.20193025 -42.549655 -17.806696 0 842600 -17.807793 -17.807793 -24.244304 -26.230438 -28.945664 -17.556811 -17.807793 0 842700 -17.808127 -17.808127 -0.17693687 -0.50933488 1.0522983 -1.073774 -17.808127 0 842800 -17.808134 -17.808134 0.057915599 0.11693304 -0.020654921 0.077468677 -17.808134 0 842900 -17.808134 -17.808134 -0.021111754 -0.014844344 -0.029959445 -0.018531473 -17.808134 0 843000 -17.808134 -17.808134 8.5245618e-05 0.0011351737 0.00019984375 -0.0010792806 -17.808134 0 843100 -17.808134 -17.808134 0.00013316068 0.00028336557 0.00022864131 -0.00011252486 -17.808134 0 843102 -17.808134 -17.808134 -0.0004750421 -0.00037591068 -0.0005036105 -0.00054560511 -17.808134 0 Loop time of 1.68671 on 1 procs for 513 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 = -17.806695964 -17.8081340554 -17.8081340554 Force two-norm initial, final = 0.183876 3.61737e-06 Force max component initial, final = 0.181157 2.32294e-06 Final line search alpha, max atom move = 1 2.32294e-06 Iterations, force evaluations = 513 1025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5259 | 1.5259 | 1.5259 | 0.0 | 90.47 Neigh | 0.032571 | 0.032571 | 0.032571 | 0.0 | 1.93 Comm | 0.046466 | 0.046466 | 0.046466 | 0.0 | 2.75 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00090098 | 0.00090098 | 0.00090098 | 0.0 | 0.05 Other | | 0.08066 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 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 : 843102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843102 -17.820255 -17.820255 -15.050386 -0.74595421 0.91561283 -45.320817 -17.820255 0 843200 -17.821918 -17.821918 -0.17884182 -0.53935763 1.6467673 -1.6439352 -17.821918 0 843300 -17.821928 -17.821928 0.37244963 0.48475742 0.3961416 0.23644987 -17.821928 0 843400 -17.821929 -17.821929 0.15544256 0.19733446 0.134734 0.13425922 -17.821929 0 843500 -17.821929 -17.821929 -0.0011731996 -0.0060845051 -0.0079226661 0.010487572 -17.821929 0 843600 -17.82193 -17.82193 0.073992627 0.079201853 0.075074 0.067702027 -17.82193 0 843700 -17.82193 -17.82193 0.0022726322 0.003160554 0.0043282724 -0.00067092999 -17.82193 0 843800 -17.82193 -17.82193 0.00010728445 0.00059254904 0.00046807124 -0.00073876694 -17.82193 0 843900 -17.82193 -17.82193 1.2853245e-05 4.8906923e-05 -4.0002534e-05 2.9655346e-05 -17.82193 0 843952 -17.82193 -17.82193 -6.4169296e-07 -1.3371691e-06 2.2009409e-06 -2.7888507e-06 -17.82193 0 Loop time of 2.36704 on 1 procs for 850 steps with 116 atoms 78.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8202554262 -17.8219296099 -17.8219296099 Force two-norm initial, final = 0.195975 2.84775e-08 Force max component initial, final = 0.192835 1.18666e-08 Final line search alpha, max atom move = 0.5 5.93331e-09 Iterations, force evaluations = 850 1697 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1987 | 2.1987 | 2.1987 | 0.0 | 92.89 Neigh | 0.034111 | 0.034111 | 0.034111 | 0.0 | 1.44 Comm | 0.026337 | 0.026337 | 0.026337 | 0.0 | 1.11 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0011427 | 0.0011427 | 0.0011427 | 0.0 | 0.05 Other | | 0.1065 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 843952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843952 -17.835203 -17.835203 -15.765933 -1.2722969 1.4189589 -47.444461 -17.835203 0 844000 -17.836996 -17.836996 -0.26517689 -0.62324046 -0.38353402 0.2112438 -17.836996 0 844100 -17.837079 -17.837079 0.01972809 0.043630229 -0.005381035 0.020935076 -17.837079 0 844200 -17.837079 -17.837079 -0.11552785 -0.14634429 -0.11581924 -0.08442001 -17.837079 0 844300 -17.837079 -17.837079 -0.012189923 -0.0040034327 -0.049275466 0.01670913 -17.837079 0 844400 -17.837079 -17.837079 -0.0071020203 -0.0101995 -0.016249528 0.0051429665 -17.837079 0 844500 -17.837079 -17.837079 -0.0059068374 -0.0039263684 -0.00037976379 -0.01341438 -17.837079 0 844600 -17.837079 -17.837079 0.0018955936 0.0035607139 0.0032433402 -0.0011172734 -17.837079 0 844700 -17.837079 -17.837079 0.00010962132 0.00017837801 0.00022832808 -7.7842116e-05 -17.837079 0 844800 -17.837079 -17.837079 3.8294073e-06 4.3336272e-05 -0.00011141186 7.9563815e-05 -17.837079 0 844900 -17.837079 -17.837079 1.1693299e-07 -5.8330543e-07 2.5678404e-06 -1.633736e-06 -17.837079 0 844924 -17.837079 -17.837079 1.4864849e-07 -3.6348709e-07 2.3847077e-06 -1.5752751e-06 -17.837079 0 Loop time of 2.28084 on 1 procs for 972 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 = -17.8352031235 -17.8370793409 -17.8370793409 Force two-norm initial, final = 0.205234 1.22615e-08 Force max component initial, final = 0.201744 1.01345e-08 Final line search alpha, max atom move = 1 1.01345e-08 Iterations, force evaluations = 972 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1289 | 2.1289 | 2.1289 | 0.0 | 93.34 Neigh | 0.022535 | 0.022535 | 0.022535 | 0.0 | 0.99 Comm | 0.033119 | 0.033119 | 0.033119 | 0.0 | 1.45 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.02 Modify | 0.0018013 | 0.0018013 | 0.0018013 | 0.0 | 0.08 Other | | 0.09416 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 844924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844924 -17.850794 -17.850794 -16.466163 -4.0024938 2.243222 -47.639216 -17.850794 0 845000 -17.852664 -17.852664 -0.9886262 -1.360929 0.68687839 -2.291828 -17.852664 0 845100 -17.852713 -17.852713 0.061875563 -0.2642608 0.29662318 0.15326431 -17.852713 0 845200 -17.852719 -17.852719 -0.18350145 0.22692782 -0.77486634 -0.0025658365 -17.852719 0 845300 -17.852725 -17.852725 0.10957084 0.077749493 0.12213808 0.12882494 -17.852725 0 845400 -17.852725 -17.852725 0.011333464 0.0025995478 -0.00094750318 0.032348347 -17.852725 0 845500 -17.852725 -17.852725 -0.0058772708 -0.0040539046 -0.013982685 0.00040477747 -17.852725 0 845600 -17.852725 -17.852725 0.0022595723 -0.0018867768 0.013241415 -0.0045759214 -17.852725 0 845700 -17.852725 -17.852725 0.0024881549 0.0036177239 0.00028903537 0.0035577054 -17.852725 0 845730 -17.852725 -17.852725 -8.3254897e-06 0.00035957171 -0.00029173348 -9.2814696e-05 -17.852725 0 Loop time of 1.8911 on 1 procs for 806 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 = -17.8507937539 -17.8527253731 -17.8527253731 Force two-norm initial, final = 0.206831 2.91219e-06 Force max component initial, final = 0.202446 1.52691e-06 Final line search alpha, max atom move = 1 1.52691e-06 Iterations, force evaluations = 806 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7385 | 1.7385 | 1.7385 | 0.0 | 91.93 Neigh | 0.044098 | 0.044098 | 0.044098 | 0.0 | 2.33 Comm | 0.029898 | 0.029898 | 0.029898 | 0.0 | 1.58 Output | 0.00027966 | 0.00027966 | 0.00027966 | 0.0 | 0.01 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.08 Other | | 0.07688 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 845730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 845730 -17.865952 -17.865952 -15.691922 -6.3451675 3.7649307 -44.495529 -17.865952 0 845800 -17.867606 -17.867606 -0.071184419 -0.31883089 0.68759146 -0.58231383 -17.867606 0 845900 -17.867658 -17.867658 0.26595181 0.69299483 -0.31109693 0.41595752 -17.867658 0 846000 -17.867661 -17.867661 0.025719046 0.22399477 0.020048799 -0.16688643 -17.867661 0 846100 -17.867661 -17.867661 -0.062207933 -0.24113851 0.04250095 0.012013759 -17.867661 0 846200 -17.867662 -17.867662 -0.029439654 0.0019438338 0.010274581 -0.10053738 -17.867662 0 846300 -17.867662 -17.867662 0.0051325575 0.0098531953 0.010369758 -0.0048252808 -17.867662 0 846400 -17.867662 -17.867662 -0.0086826414 -0.0067245103 -0.034879919 0.015556505 -17.867662 0 846500 -17.867662 -17.867662 -0.00049650793 -0.00057311058 7.3162184e-05 -0.0009895754 -17.867662 0 846600 -17.867662 -17.867662 1.1751262e-05 -3.5845491e-05 -3.1322936e-05 0.00010242221 -17.867662 0 846696 -17.867662 -17.867662 -7.5257665e-07 -9.2844032e-07 -8.1521155e-08 -1.2477685e-06 -17.867662 0 Loop time of 2.78616 on 1 procs for 966 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8659520525 -17.8676616235 -17.8676616235 Force two-norm initial, final = 0.194861 1.17425e-08 Force max component initial, final = 0.188969 5.29986e-09 Final line search alpha, max atom move = 1 5.29986e-09 Iterations, force evaluations = 966 1929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6161 | 2.6161 | 2.6161 | 0.0 | 93.90 Neigh | 0.037625 | 0.037625 | 0.037625 | 0.0 | 1.35 Comm | 0.030407 | 0.030407 | 0.030407 | 0.0 | 1.09 Output | 0.00029421 | 0.00029421 | 0.00029421 | 0.0 | 0.01 Modify | 0.0015821 | 0.0015821 | 0.0015821 | 0.0 | 0.06 Other | | 0.1001 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 846696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846696 -17.879071 -17.879071 -13.769588 -8.8658123 5.9021391 -38.34509 -17.879071 0 846700 -17.879388 -17.879388 -16.641857 19.392166 -9.5194093 -59.798327 -17.879388 0 846800 -17.880291 -17.880291 -1.857521 -0.24947756 -2.3849776 -2.9381078 -17.880291 0 846900 -17.880293 -17.880293 -0.040391941 0.073401223 -0.055835109 -0.13874194 -17.880293 0 847000 -17.880293 -17.880293 -0.0010805566 -0.0049486292 0.00016857182 0.0015383877 -17.880293 0 847100 -17.880293 -17.880293 -0.00062026046 -0.00076493534 -0.00080430573 -0.00029154031 -17.880293 0 847200 -17.880293 -17.880293 -1.7483744e-05 2.8054847e-05 3.2924105e-05 -0.00011343019 -17.880293 0 847284 -17.880293 -17.880293 -4.4353594e-05 -9.4096412e-05 -9.5434403e-05 5.6470033e-05 -17.880293 0 Loop time of 1.58861 on 1 procs for 588 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 = -17.8790713516 -17.8802932203 -17.8802932203 Force two-norm initial, final = 0.171636 6.19047e-07 Force max component initial, final = 0.162754 4.04828e-07 Final line search alpha, max atom move = 1 4.04828e-07 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4579 | 1.4579 | 1.4579 | 0.0 | 91.77 Neigh | 0.021291 | 0.021291 | 0.021291 | 0.0 | 1.34 Comm | 0.019748 | 0.019748 | 0.019748 | 0.0 | 1.24 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.06 Other | | 0.08846 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847284 -17.888275 -17.888275 -9.6719994 -11.281195 7.7281157 -25.462919 -17.888275 0 847300 -17.888732 -17.888732 0.4670943 0.0070486746 0.94450912 0.44972512 -17.888732 0 847400 -17.888816 -17.888816 -0.79207407 -0.52049945 -0.7425949 -1.1131279 -17.888816 0 847500 -17.888823 -17.888823 0.31566032 0.096679158 0.55128882 0.29901297 -17.888823 0 847600 -17.888826 -17.888826 -0.13053833 -0.18309163 -0.41675344 0.20823009 -17.888826 0 847700 -17.888832 -17.888832 0.010156531 0.01134354 0.0094338104 0.0096922421 -17.888832 0 847800 -17.888832 -17.888832 -0.0019061172 -0.0026359781 -0.0013197219 -0.0017626516 -17.888832 0 847889 -17.888832 -17.888832 -0.00041869587 -0.00038448448 -0.00025871198 -0.00061289114 -17.888832 0 Loop time of 1.7423 on 1 procs for 605 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 = -17.8882754995 -17.8888317283 -17.8888317283 Force two-norm initial, final = 0.124426 3.31075e-06 Force max component initial, final = 0.108027 2.60043e-06 Final line search alpha, max atom move = 1 2.60043e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6434 | 1.6434 | 1.6434 | 0.0 | 94.32 Neigh | 0.013213 | 0.013213 | 0.013213 | 0.0 | 0.76 Comm | 0.019077 | 0.019077 | 0.019077 | 0.0 | 1.09 Output | 0.00025296 | 0.00025296 | 0.00025296 | 0.0 | 0.01 Modify | 0.0010624 | 0.0010624 | 0.0010624 | 0.0 | 0.06 Other | | 0.06533 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 847889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847889 -17.892242 -17.892242 -4.3215357 -12.429388 10.156943 -10.692163 -17.892242 0 847900 -17.892329 -17.892329 2.6933412 5.0691527 0.88056384 2.130307 -17.892329 0 848000 -17.892345 -17.892345 0.16911393 0.45658349 -0.033150075 0.083908392 -17.892345 0 848100 -17.892346 -17.892346 -0.019582077 0.17672946 -0.0033403001 -0.23213539 -17.892346 0 848200 -17.892347 -17.892347 -0.012053485 -0.014563617 0.13240134 -0.15399818 -17.892347 0 848300 -17.892348 -17.892348 -0.087485655 -0.080072877 -0.037448585 -0.1449355 -17.892348 0 848400 -17.892348 -17.892348 -0.017805272 -0.02862649 -0.0099025266 -0.014886798 -17.892348 0 848500 -17.892348 -17.892348 -0.0020898164 -0.010403939 0.00074311114 0.0033913788 -17.892348 0 848600 -17.892348 -17.892348 -8.6566963e-08 -8.3654479e-05 8.6751359e-05 -3.3565814e-06 -17.892348 0 848700 -17.892348 -17.892348 -1.1502852e-05 -1.9362354e-05 2.4809114e-05 -3.9955317e-05 -17.892348 0 848800 -17.892348 -17.892348 -8.414183e-06 -1.8275932e-05 2.6245412e-06 -9.5911579e-06 -17.892348 0 848900 -17.892348 -17.892348 -2.51124e-06 -4.7367915e-06 -1.2374076e-06 -1.5595209e-06 -17.892348 0 848946 -17.892348 -17.892348 -3.7792933e-09 2.2521122e-09 -7.4500826e-09 -6.1399095e-09 -17.892348 0 Loop time of 3.13557 on 1 procs for 1057 steps with 116 atoms 69.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8922419813 -17.8923477636 -17.8923477636 Force two-norm initial, final = 0.082289 2.97067e-09 Force max component initial, final = 0.0527164 6.85083e-10 Final line search alpha, max atom move = 0.5 3.42541e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9644 | 2.9644 | 2.9644 | 0.0 | 94.54 Neigh | 0.0049593 | 0.0049593 | 0.0049593 | 0.0 | 0.16 Comm | 0.042723 | 0.042723 | 0.042723 | 0.0 | 1.36 Output | 0.00031757 | 0.00031757 | 0.00031757 | 0.0 | 0.01 Modify | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.05 Other | | 0.1215 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 848946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848946 -17.891159 -17.891159 1.3764814 -12.081738 12.572025 3.6391574 -17.891159 0 849000 -17.891183 -17.891183 -0.0045763993 -0.077063972 -0.061328448 0.12466322 -17.891183 0 849100 -17.891184 -17.891184 0.060867096 0.035971351 0.12005691 0.026573028 -17.891184 0 849200 -17.891184 -17.891184 -0.019604456 0.0097281012 -0.024362184 -0.044179286 -17.891184 0 849300 -17.891184 -17.891184 0.00094810881 0.0026639368 -0.0014522308 0.0016326204 -17.891184 0 849400 -17.891184 -17.891184 -0.0036070173 -0.0091766566 -0.010762721 0.0091183261 -17.891184 0 849500 -17.891184 -17.891184 0.0040206856 0.0033536027 0.0035033548 0.0052050992 -17.891184 0 849600 -17.891184 -17.891184 1.1701968e-05 0.00017240365 0.00021741562 -0.00035471337 -17.891184 0 849700 -17.891184 -17.891184 -0.00060632076 -0.00093095414 -0.00022312934 -0.00066487879 -17.891184 0 849800 -17.891184 -17.891184 6.7644345e-06 1.3671805e-05 -5.3617128e-06 1.1983212e-05 -17.891184 0 849872 -17.891184 -17.891184 3.1751837e-07 7.0498775e-07 -1.5401642e-08 2.6296899e-07 -17.891184 0 Loop time of 2.84101 on 1 procs for 926 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 = -17.8911594251 -17.8911838258 -17.8911838258 Force two-norm initial, final = 0.075598 3.69448e-09 Force max component initial, final = 0.0533146 2.99061e-09 Final line search alpha, max atom move = 1 2.99061e-09 Iterations, force evaluations = 926 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6991 | 2.6991 | 2.6991 | 0.0 | 95.00 Neigh | 0.0033522 | 0.0033522 | 0.0033522 | 0.0 | 0.12 Comm | 0.024895 | 0.024895 | 0.024895 | 0.0 | 0.88 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.05 Other | | 0.1121 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 849872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849872 -17.886635 -17.886635 5.6991303 -10.033535 12.959116 14.17181 -17.886635 0 849900 -17.886783 -17.886783 -0.18813627 -0.25236463 -0.26292872 -0.049115465 -17.886783 0 850000 -17.886798 -17.886798 0.019282841 0.036830056 0.030285838 -0.0092673702 -17.886798 0 850100 -17.886798 -17.886798 -0.0089141766 -0.0074145801 -0.0064728894 -0.01285506 -17.886798 0 850200 -17.886798 -17.886798 -0.00083048563 -0.0085865039 -0.005689871 0.011784918 -17.886798 0 850300 -17.886798 -17.886798 -0.0087985114 -0.012644536 -0.0025145929 -0.011236405 -17.886798 0 850400 -17.886798 -17.886798 0.00010656905 0.00037078279 0.00011445051 -0.00016552615 -17.886798 0 850444 -17.886798 -17.886798 3.0463465e-05 -5.6911242e-06 6.0019705e-05 3.7061813e-05 -17.886798 0 Loop time of 1.34093 on 1 procs for 572 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 = -17.8866345893 -17.8867978643 -17.8867978643 Force two-norm initial, final = 0.0926545 3.31464e-07 Force max component initial, final = 0.0601012 2.54525e-07 Final line search alpha, max atom move = 1 2.54525e-07 Iterations, force evaluations = 572 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2443 | 1.2443 | 1.2443 | 0.0 | 92.80 Neigh | 0.010557 | 0.010557 | 0.010557 | 0.0 | 0.79 Comm | 0.017483 | 0.017483 | 0.017483 | 0.0 | 1.30 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.07 Other | | 0.06746 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 850444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850444 -17.880484 -17.880484 7.4116603 -9.3729346 12.131859 19.476056 -17.880484 0 850500 -17.880756 -17.880756 0.70788403 2.0778074 -0.52089654 0.56674128 -17.880756 0 850600 -17.880773 -17.880773 0.0027939529 -0.10626139 -0.019291609 0.13393486 -17.880773 0 850700 -17.880773 -17.880773 -0.016270434 0.00084911021 -0.020500979 -0.029159434 -17.880773 0 850800 -17.880773 -17.880773 -2.5015327e-06 -0.00011397189 0.00010465642 1.8108761e-06 -17.880773 0 850900 -17.880773 -17.880773 -0.00014597578 -0.00074640832 -0.00064410648 0.00095258746 -17.880773 0 851000 -17.880773 -17.880773 4.0605662e-05 0.00018226464 0.00012764379 -0.00018809145 -17.880773 0 851059 -17.880773 -17.880773 6.8476383e-05 -5.2968815e-05 -2.2588594e-06 0.00026065682 -17.880773 0 Loop time of 1.47472 on 1 procs for 615 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 = -17.8804838144 -17.8807728034 -17.8807728034 Force two-norm initial, final = 0.106383 1.25918e-06 Force max component initial, final = 0.0826089 1.10553e-06 Final line search alpha, max atom move = 1 1.10553e-06 Iterations, force evaluations = 615 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3846 | 1.3846 | 1.3846 | 0.0 | 93.89 Neigh | 0.011287 | 0.011287 | 0.011287 | 0.0 | 0.77 Comm | 0.019829 | 0.019829 | 0.019829 | 0.0 | 1.34 Output | 0.00020003 | 0.00020003 | 0.00020003 | 0.0 | 0.01 Modify | 0.0011313 | 0.0011313 | 0.0011313 | 0.0 | 0.08 Other | | 0.05772 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 851059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851059 -17.874126 -17.874126 7.8387784 -7.5504631 10.502404 20.564394 -17.874126 0 851100 -17.874423 -17.874423 -2.1633428 -3.4332087 -2.424827 -0.6319926 -17.874423 0 851200 -17.874439 -17.874439 -0.023784595 0.025215143 -0.12770137 0.031132439 -17.874439 0 851300 -17.874439 -17.874439 -0.026912583 0.059310179 -0.039748265 -0.10029966 -17.874439 0 851400 -17.874439 -17.874439 -0.00075618555 -0.0021556603 -0.0056863469 0.0055734506 -17.874439 0 851500 -17.874439 -17.874439 0.0008379052 -0.00094241955 0.0031020584 0.00035407676 -17.874439 0 851600 -17.874439 -17.874439 3.1049824e-06 6.0809973e-06 -5.2633002e-07 3.76028e-06 -17.874439 0 851696 -17.874439 -17.874439 1.7583205e-06 1.0681067e-06 2.5369365e-06 1.6699183e-06 -17.874439 0 Loop time of 2.01652 on 1 procs for 637 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 = -17.8741261195 -17.8744394195 -17.8744394195 Force two-norm initial, final = 0.104468 1.36692e-08 Force max component initial, final = 0.0872431 1.07641e-08 Final line search alpha, max atom move = 1 1.07641e-08 Iterations, force evaluations = 637 1271 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8598 | 1.8598 | 1.8598 | 0.0 | 92.23 Neigh | 0.016651 | 0.016651 | 0.016651 | 0.0 | 0.83 Comm | 0.054723 | 0.054723 | 0.054723 | 0.0 | 2.71 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.0009501 | 0.0009501 | 0.0009501 | 0.0 | 0.05 Other | | 0.08416 | | | 4.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 851696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851696 -17.868435 -17.868435 7.104783 -5.7734933 8.4648301 18.623012 -17.868435 0 851700 -17.86846 -17.86846 -6.5967097 -11.737379 -9.8621041 1.8093543 -17.86846 0 851800 -17.868686 -17.868686 0.14414137 0.27918843 -0.33309312 0.48632881 -17.868686 0 851900 -17.868693 -17.868693 0.36146379 -0.2294915 0.64914196 0.6647409 -17.868693 0 852000 -17.868695 -17.868695 -0.066107893 -0.12365434 0.11208584 -0.18675518 -17.868695 0 852100 -17.868697 -17.868697 0.033942952 0.029324887 0.012611401 0.059892568 -17.868697 0 852200 -17.868697 -17.868697 -0.034760284 -0.023197182 0.011642257 -0.092725926 -17.868697 0 852300 -17.868697 -17.868697 -0.0087331581 -0.025051028 -0.01483081 0.013682364 -17.868697 0 852400 -17.868697 -17.868697 -0.00028001161 -0.01663943 0.008650634 0.0071487607 -17.868697 0 852496 -17.868697 -17.868697 -0.00067860509 -0.00077650787 -0.00029788105 -0.00096142634 -17.868697 0 Loop time of 1.81683 on 1 procs for 800 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 = -17.8684352263 -17.8686971563 -17.8686971563 Force two-norm initial, final = 0.0914878 5.49832e-06 Force max component initial, final = 0.0790244 4.07946e-06 Final line search alpha, max atom move = 1 4.07946e-06 Iterations, force evaluations = 800 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7087 | 1.7087 | 1.7087 | 0.0 | 94.05 Neigh | 0.013465 | 0.013465 | 0.013465 | 0.0 | 0.74 Comm | 0.0231 | 0.0231 | 0.0231 | 0.0 | 1.27 Output | 0.0011327 | 0.0011327 | 0.0011327 | 0.0 | 0.06 Modify | 0.0012174 | 0.0012174 | 0.0012174 | 0.0 | 0.07 Other | | 0.06917 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 32 Dangerous builds = 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 : 852496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852496 -17.863938 -17.863938 5.6375881 -4.0829743 6.2505819 14.745157 -17.863938 0 852500 -17.863953 -17.863953 -5.0969442 -9.3091757 -8.2276617 2.2460046 -17.863953 0 852600 -17.864097 -17.864097 -0.19622919 -0.1852347 -0.12461036 -0.27884253 -17.864097 0 852700 -17.864097 -17.864097 0.015093262 -0.045300444 0.0065790632 0.084001167 -17.864097 0 852800 -17.864097 -17.864097 0.0014756167 -0.0053547056 -0.0037379862 0.013519542 -17.864097 0 852900 -17.864097 -17.864097 -0.00022171278 -0.00020223112 -0.00041761929 -4.5287923e-05 -17.864097 0 852970 -17.864097 -17.864097 -4.1085457e-05 3.2651992e-05 -5.5407158e-05 -0.00010050121 -17.864097 0 Loop time of 1.26888 on 1 procs for 474 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 = -17.8639375215 -17.8640973354 -17.8640973354 Force two-norm initial, final = 0.0711766 5.67171e-07 Force max component initial, final = 0.0625841 4.26554e-07 Final line search alpha, max atom move = 1 4.26554e-07 Iterations, force evaluations = 474 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1715 | 1.1715 | 1.1715 | 0.0 | 92.33 Neigh | 0.0094144 | 0.0094144 | 0.0094144 | 0.0 | 0.74 Comm | 0.045896 | 0.045896 | 0.045896 | 0.0 | 3.62 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00084448 | 0.00084448 | 0.00084448 | 0.0 | 0.07 Other | | 0.04107 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 852970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852970 -17.860827 -17.860827 3.4659762 -3.1483655 3.6709708 9.8753234 -17.860827 0 853000 -17.860894 -17.860894 -1.0118093 0.082059325 -1.7617812 -1.3557059 -17.860894 0 853100 -17.860899 -17.860899 7.6334878e-05 0.0054533009 -0.010515216 0.0052909201 -17.860899 0 853200 -17.860899 -17.860899 -0.0032612161 -0.028846116 0.041676762 -0.022614294 -17.860899 0 853300 -17.860899 -17.860899 -0.0066301973 -0.005411447 0.0017242137 -0.016203359 -17.860899 0 853400 -17.860899 -17.860899 -0.00046772405 -0.00074299177 -0.00069854782 3.8367445e-05 -17.860899 0 853407 -17.860899 -17.860899 0.00024732947 -0.00010622399 -7.2180451e-05 0.00092039285 -17.860899 0 Loop time of 1.10305 on 1 procs for 437 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 = -17.8608268509 -17.8608987548 -17.8608987548 Force two-norm initial, final = 0.0473603 4.33313e-06 Force max component initial, final = 0.0419217 3.90705e-06 Final line search alpha, max atom move = 1 3.90705e-06 Iterations, force evaluations = 437 873 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0448 | 1.0448 | 1.0448 | 0.0 | 94.71 Neigh | 0.0056806 | 0.0056806 | 0.0056806 | 0.0 | 0.51 Comm | 0.012686 | 0.012686 | 0.012686 | 0.0 | 1.15 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00068712 | 0.00068712 | 0.00068712 | 0.0 | 0.06 Other | | 0.0391 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 853407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853407 -17.859287 -17.859287 1.4810998 -1.7445847 1.5028757 4.6850084 -17.859287 0 853500 -17.859303 -17.859303 0.01276586 -0.03796811 0.077749162 -0.0014834718 -17.859303 0 853600 -17.859303 -17.859303 0.0086495205 0.019142047 0.014752472 -0.0079459578 -17.859303 0 853700 -17.859303 -17.859303 -0.01652436 -0.0041101984 -0.020816575 -0.024646307 -17.859303 0 853800 -17.859303 -17.859303 0.00044926812 0.0014643531 0.0021570377 -0.0022735864 -17.859303 0 853900 -17.859303 -17.859303 0.00011028638 -3.7921265e-05 0.00082851323 -0.00045973281 -17.859303 0 853994 -17.859303 -17.859303 -8.0865195e-06 4.0078114e-05 -0.00012364173 5.930406e-05 -17.859303 0 Loop time of 1.5437 on 1 procs for 587 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8592867305 -17.8593028805 -17.8593028805 Force two-norm initial, final = 0.0224774 1.03829e-06 Force max component initial, final = 0.0198904 5.24948e-07 Final line search alpha, max atom move = 1 5.24948e-07 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4166 | 1.4166 | 1.4166 | 0.0 | 91.76 Neigh | 0.019878 | 0.019878 | 0.019878 | 0.0 | 1.29 Comm | 0.015195 | 0.015195 | 0.015195 | 0.0 | 0.98 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00073147 | 0.00073147 | 0.00073147 | 0.0 | 0.05 Other | | 0.0912 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 853994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853994 -17.859305 -17.859305 -0.13631438 0.18729969 -0.13192763 -0.46431521 -17.859305 0 854000 -17.859305 -17.859305 -0.014339924 -0.013929011 -0.017320692 -0.01177007 -17.859305 0 854100 -17.859305 -17.859305 -0.0013904815 -0.00064511347 -0.0022371203 -0.0012892108 -17.859305 0 854183 -17.859305 -17.859305 0.0006605045 7.612785e-05 0.00133471 0.00057067563 -17.859305 0 Loop time of 0.483485 on 1 procs for 189 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 = -17.859305022 -17.8593052321 -17.8593052321 Force two-norm initial, final = 0.00224403 6.28288e-06 Force max component initial, final = 0.00197136 5.66681e-06 Final line search alpha, max atom move = 1 5.66681e-06 Iterations, force evaluations = 189 378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43392 | 0.43392 | 0.43392 | 0.0 | 89.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0064723 | 0.0064723 | 0.0064723 | 0.0 | 1.34 Output | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.21 Modify | 0.00031567 | 0.00031567 | 0.00031567 | 0.0 | 0.07 Other | | 0.04174 | | | 8.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 854183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854183 -17.860884 -17.860884 -1.7019298 2.0804153 -1.7191333 -5.4670713 -17.860884 0 854200 -17.860905 -17.860905 0.034840098 -0.88704677 0.57678978 0.41477729 -17.860905 0 854300 -17.860908 -17.860908 -0.12558449 -0.096510482 -0.11342639 -0.16681661 -17.860908 0 854400 -17.860908 -17.860908 -0.0015028949 -0.0016625389 -6.2327176e-05 -0.0027838187 -17.860908 0 854500 -17.860908 -17.860908 -0.0020805866 0.00031229369 -0.0012428587 -0.0053111948 -17.860908 0 854600 -17.860908 -17.860908 0.0010850036 0.0021694825 -0.00018778736 0.0012733156 -17.860908 0 854611 -17.860908 -17.860908 0.0012604869 0.00017814696 0.0021020298 0.001501284 -17.860908 0 Loop time of 1.04613 on 1 procs for 428 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 = -17.8608840718 -17.86090785 -17.86090785 Force two-norm initial, final = 0.0262785 1.1033e-05 Force max component initial, final = 0.0232117 8.9242e-06 Final line search alpha, max atom move = 1 8.9242e-06 Iterations, force evaluations = 428 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97971 | 0.97971 | 0.97971 | 0.0 | 93.65 Neigh | 0.0030277 | 0.0030277 | 0.0030277 | 0.0 | 0.29 Comm | 0.012751 | 0.012751 | 0.012751 | 0.0 | 1.22 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.02 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.07 Other | | 0.04978 | | | 4.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 854611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854611 -17.864021 -17.864021 -3.5298328 3.8287871 -4.1782953 -10.23999 -17.864021 0 854700 -17.864108 -17.864108 0.013751853 -0.11676703 -0.072931441 0.23095403 -17.864108 0 854800 -17.864108 -17.864108 -0.07203232 0.037917565 -0.12374036 -0.13027416 -17.864108 0 854900 -17.864109 -17.864109 -0.0056982526 0.097458381 -0.063362617 -0.051190522 -17.864109 0 855000 -17.86411 -17.86411 0.042118964 0.057462242 0.020926299 0.047968351 -17.86411 0 855100 -17.86411 -17.86411 -0.0021541262 0.00017350607 -0.00030377472 -0.00633211 -17.86411 0 855200 -17.86411 -17.86411 -0.0037527435 -0.0069684884 -0.0069491779 0.0026594359 -17.86411 0 855300 -17.86411 -17.86411 0.0015220483 0.0012825389 0.0014142869 0.0018693192 -17.86411 0 855400 -17.86411 -17.86411 0.0015966941 0.0013285106 0.0019030399 0.0015585317 -17.86411 0 855500 -17.86411 -17.86411 1.0561024e-05 7.9750084e-06 7.2309012e-06 1.6477164e-05 -17.86411 0 855545 -17.86411 -17.86411 -6.1190743e-08 1.5426064e-07 -2.5054886e-08 -3.1277798e-07 -17.86411 0 Loop time of 2.1767 on 1 procs for 934 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 = -17.8640207153 -17.8641096607 -17.8641096607 Force two-norm initial, final = 0.0503963 2.40567e-09 Force max component initial, final = 0.0434738 1.32793e-09 Final line search alpha, max atom move = 1 1.32793e-09 Iterations, force evaluations = 934 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.062 | 2.062 | 2.062 | 0.0 | 94.73 Neigh | 0.0077097 | 0.0077097 | 0.0077097 | 0.0 | 0.35 Comm | 0.026291 | 0.026291 | 0.026291 | 0.0 | 1.21 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.01 Modify | 0.0013106 | 0.0013106 | 0.0013106 | 0.0 | 0.06 Other | | 0.07907 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855545 -17.868684 -17.868684 -4.7921425 5.5086438 -6.2644156 -13.620656 -17.868684 0 855600 -17.868841 -17.868841 0.0076943259 0.24226172 0.041005989 -0.26018473 -17.868841 0 855700 -17.868845 -17.868845 -0.089413761 -0.11047762 -0.041517432 -0.11624623 -17.868845 0 855800 -17.868845 -17.868845 -0.00019472661 0.0005097117 0.00022602657 -0.0013199181 -17.868845 0 855900 -17.868845 -17.868845 0.0056431585 0.0057782971 0.0053159265 0.005835252 -17.868845 0 856000 -17.868845 -17.868845 -0.00051651386 -0.0010725855 0.00012096563 -0.00059792169 -17.868845 0 856041 -17.868845 -17.868845 0.0015164396 0.0013879922 0.0015394042 0.0016219223 -17.868845 0 Loop time of 1.10132 on 1 procs for 496 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8686843895 -17.8688451111 -17.8688451111 Force two-norm initial, final = 0.06881 1.12247e-05 Force max component initial, final = 0.0578185 6.88521e-06 Final line search alpha, max atom move = 1 6.88521e-06 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0352 | 1.0352 | 1.0352 | 0.0 | 94.00 Neigh | 0.0081017 | 0.0081017 | 0.0081017 | 0.0 | 0.74 Comm | 0.01461 | 0.01461 | 0.01461 | 0.0 | 1.33 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.07 Other | | 0.04254 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 856041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856041 -17.874392 -17.874392 -6.6674912 5.6098537 -8.0206991 -17.591628 -17.874392 0 856100 -17.874634 -17.874634 0.13372005 -1.7526405 -0.58169367 2.7354943 -17.874634 0 856200 -17.874645 -17.874645 -0.20288611 -0.20732766 0.025774163 -0.42710482 -17.874645 0 856300 -17.874646 -17.874646 -0.17648657 -0.27539114 -0.0016552706 -0.25241329 -17.874646 0 856400 -17.874646 -17.874646 0.0058037064 0.011632301 -0.0025725744 0.0083513928 -17.874646 0 856500 -17.874646 -17.874646 0.021433248 0.020275272 0.020595102 0.023429369 -17.874646 0 856600 -17.874646 -17.874646 -0.0023995112 -0.00885878 -0.010475984 0.01213623 -17.874646 0 856700 -17.874646 -17.874646 -0.012010367 -0.0077755523 -0.0079525193 -0.02030303 -17.874646 0 856800 -17.874646 -17.874646 0.00070119199 -0.0042849376 -0.0029108708 0.0092993843 -17.874646 0 856900 -17.874646 -17.874646 0.00035332727 -0.00098662802 -0.00064472759 0.0026913374 -17.874646 0 857000 -17.874646 -17.874646 0.00014222059 5.7247757e-05 0.00010871459 0.00026069942 -17.874646 0 857100 -17.874646 -17.874646 -1.6388636e-07 -5.9334391e-06 -6.353138e-06 1.1794918e-05 -17.874646 0 857105 -17.874646 -17.874646 0.0001961889 -1.7698005e-05 0.00040557062 0.00020069409 -17.874646 0 Loop time of 2.28432 on 1 procs for 1064 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 = -17.8743922162 -17.8746462176 -17.8746462176 Force two-norm initial, final = 0.086652 1.9333e-06 Force max component initial, final = 0.0746635 1.7211e-06 Final line search alpha, max atom move = 1 1.7211e-06 Iterations, force evaluations = 1064 2123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1424 | 2.1424 | 2.1424 | 0.0 | 93.79 Neigh | 0.014814 | 0.014814 | 0.014814 | 0.0 | 0.65 Comm | 0.043351 | 0.043351 | 0.043351 | 0.0 | 1.90 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.01 Modify | 0.0012763 | 0.0012763 | 0.0012763 | 0.0 | 0.06 Other | | 0.08226 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 857105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857105 -17.880642 -17.880642 -7.8792434 5.8951037 -9.7420293 -19.790805 -17.880642 0 857200 -17.880952 -17.880952 0.0074523112 -0.061855296 0.00081570378 0.083396525 -17.880952 0 857300 -17.880953 -17.880953 0.01742474 0.073204885 -0.021569813 0.00063914827 -17.880953 0 857400 -17.880953 -17.880953 0.060492512 0.0074085442 0.13088403 0.043184966 -17.880953 0 857500 -17.880953 -17.880953 0.011579631 0.04810043 -0.034731797 0.02137026 -17.880953 0 857600 -17.880953 -17.880953 -0.014919202 -0.0038068581 -0.019010879 -0.02193987 -17.880953 0 857700 -17.880953 -17.880953 -0.0016530951 -0.0016664744 -0.0018324151 -0.0014603959 -17.880953 0 857800 -17.880953 -17.880953 -0.0013493295 -0.0021434348 -0.00033014042 -0.0015744131 -17.880953 0 857900 -17.880953 -17.880953 -9.1333343e-06 -0.00012245536 -0.0001433661 0.00023842145 -17.880953 0 857958 -17.880953 -17.880953 -0.00016602465 -0.00014500591 -0.00028239688 -7.0671162e-05 -17.880953 0 Loop time of 1.85812 on 1 procs for 853 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 = -17.8806424194 -17.8809529433 -17.8809529433 Force two-norm initial, final = 0.0981517 1.47824e-06 Force max component initial, final = 0.0839798 1.19814e-06 Final line search alpha, max atom move = 1 1.19814e-06 Iterations, force evaluations = 853 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7378 | 1.7378 | 1.7378 | 0.0 | 93.53 Neigh | 0.032606 | 0.032606 | 0.032606 | 0.0 | 1.75 Comm | 0.022565 | 0.022565 | 0.022565 | 0.0 | 1.21 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010145 | 0.0010145 | 0.0010145 | 0.0 | 0.05 Other | | 0.06394 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 42 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 857958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857958 -17.886465 -17.886465 -6.5028344 8.8701767 -11.209597 -17.169083 -17.886465 0 858000 -17.886706 -17.886706 -2.2979992 -1.8031299 0.60283593 -5.6937037 -17.886706 0 858100 -17.886717 -17.886717 -0.050011077 -0.041627574 -0.064804367 -0.04360129 -17.886717 0 858200 -17.886717 -17.886717 -0.012172274 -0.014261031 -0.012922858 -0.0093329318 -17.886717 0 858300 -17.886717 -17.886717 0.0072098285 0.0047634427 0.0065821766 0.010283866 -17.886717 0 858400 -17.886717 -17.886717 -0.00026446999 0.0016291515 0.00026827317 -0.0026908347 -17.886717 0 858467 -17.886717 -17.886717 2.498603e-05 0.00016057598 0.00010781787 -0.00019343575 -17.886717 0 Loop time of 0.985413 on 1 procs for 509 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 = -17.8864653455 -17.8867172543 -17.8867172543 Force two-norm initial, final = 0.0958435 1.21602e-06 Force max component initial, final = 0.0728372 8.20668e-07 Final line search alpha, max atom move = 1 8.20668e-07 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91857 | 0.91857 | 0.91857 | 0.0 | 93.22 Neigh | 0.013576 | 0.013576 | 0.013576 | 0.0 | 1.38 Comm | 0.013916 | 0.013916 | 0.013916 | 0.0 | 1.41 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.06 Other | | 0.03861 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 32 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858467 -17.890393 -17.890393 -4.685561 9.595729 -12.106229 -11.546183 -17.890393 0 858500 -17.890504 -17.890504 -0.88274035 -0.095829632 -2.5371064 -0.015285012 -17.890504 0 858600 -17.890513 -17.890513 0.03174153 0.059518914 0.092150752 -0.056445074 -17.890513 0 858700 -17.890513 -17.890513 -0.045340244 -0.086873187 -0.051870732 0.0027231856 -17.890513 0 858800 -17.890514 -17.890514 0.014765255 0.013973263 0.020303752 0.010018751 -17.890514 0 858900 -17.890514 -17.890514 0.00054442195 0.00048420314 -2.6345448e-06 0.0011516972 -17.890514 0 858956 -17.890514 -17.890514 -0.00022190275 -0.00043304893 -0.00036566635 0.00013300701 -17.890514 0 Loop time of 0.976704 on 1 procs for 489 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 = -17.8903930813 -17.8905135474 -17.8905135474 Force two-norm initial, final = 0.0823698 3.0298e-06 Force max component initial, final = 0.0513487 1.83608e-06 Final line search alpha, max atom move = 1 1.83608e-06 Iterations, force evaluations = 489 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90168 | 0.90168 | 0.90168 | 0.0 | 92.32 Neigh | 0.0092022 | 0.0092022 | 0.0092022 | 0.0 | 0.94 Comm | 0.013305 | 0.013305 | 0.013305 | 0.0 | 1.36 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00092864 | 0.00092864 | 0.00092864 | 0.0 | 0.10 Other | | 0.05146 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858956 -17.890714 -17.890714 -0.23082564 12.058982 -12.136119 -0.6153398 -17.890714 0 859000 -17.890728 -17.890728 -0.0019325848 0.00057750839 -0.0013396794 -0.0050355834 -17.890728 0 859100 -17.890728 -17.890728 -1.2734673e-05 4.6551101e-05 3.4831788e-05 -0.00011958691 -17.890728 0 859200 -17.890728 -17.890728 7.1701652e-06 4.71684e-06 2.0454348e-05 -3.6606921e-06 -17.890728 0 859300 -17.890728 -17.890728 1.5453971e-06 7.9281968e-07 3.4333702e-06 4.1000152e-07 -17.890728 0 859311 -17.890728 -17.890728 -1.2330239e-09 -9.1596759e-10 -3.174501e-09 3.9139677e-10 -17.890728 0 Loop time of 0.732602 on 1 procs for 355 steps with 116 atoms 97.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8907143553 -17.8907284668 -17.8907284668 Force two-norm initial, final = 0.0726052 9.2636e-10 Force max component initial, final = 0.0514685 2.222e-10 Final line search alpha, max atom move = 0.5 1.111e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69613 | 0.69613 | 0.69613 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0084536 | 0.0084536 | 0.0084536 | 0.0 | 1.15 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.05 Other | | 0.02758 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 859311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859311 -17.885912 -17.885912 5.9317767 13.08447 -10.32145 15.03231 -17.885912 0 859400 -17.886095 -17.886095 0.21716078 0.34360709 0.42391224 -0.11603698 -17.886095 0 859500 -17.886096 -17.886096 0.045304543 0.10743746 -0.056531887 0.085008057 -17.886096 0 859600 -17.886096 -17.886096 0.05405216 0.16050557 0.056293862 -0.054642951 -17.886096 0 859700 -17.886096 -17.886096 -0.0031649943 -0.017487949 -0.028549643 0.036542609 -17.886096 0 859800 -17.886096 -17.886096 -0.00030908629 5.5290159e-06 -0.0015686333 0.00063584544 -17.886096 0 859880 -17.886096 -17.886096 3.8771085e-05 5.5891256e-05 7.2703572e-05 -1.2281572e-05 -17.886096 0 Loop time of 1.19278 on 1 procs for 569 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 = -17.8859123295 -17.8860958759 -17.8860958759 Force two-norm initial, final = 0.096015 3.92926e-07 Force max component initial, final = 0.0637506 3.08457e-07 Final line search alpha, max atom move = 1 3.08457e-07 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1224 | 1.1224 | 1.1224 | 0.0 | 94.10 Neigh | 0.01106 | 0.01106 | 0.01106 | 0.0 | 0.93 Comm | 0.015278 | 0.015278 | 0.015278 | 0.0 | 1.28 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00083566 | 0.00083566 | 0.00083566 | 0.0 | 0.07 Other | | 0.04302 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 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 : 859880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859880 -17.875805 -17.875805 12.257848 12.564885 -8.3240383 32.532697 -17.875805 0 859900 -17.876457 -17.876457 -0.57429619 -1.1747849 -0.30100783 -0.24709583 -17.876457 0 860000 -17.876562 -17.876562 -0.16262597 -0.69191566 -0.085732829 0.28977058 -17.876562 0 860100 -17.876567 -17.876567 -0.058565425 -0.26816831 -0.10108935 0.19356138 -17.876567 0 860200 -17.876568 -17.876568 0.097721129 0.18801608 0.10312689 0.002020409 -17.876568 0 860300 -17.87657 -17.87657 0.0013878631 0.038573206 -0.12460396 0.090194343 -17.87657 0 860400 -17.87657 -17.87657 -0.00057054606 0.00098298752 -0.0041688806 0.0014742549 -17.87657 0 860500 -17.87657 -17.87657 -0.00037698315 1.2708656e-06 -0.0009817516 -0.00015046871 -17.87657 0 860600 -17.87657 -17.87657 -0.00045277235 -0.00098744187 -0.00052339504 0.00015251986 -17.87657 0 860672 -17.87657 -17.87657 -5.784289e-06 -2.0375383e-05 3.1018575e-05 -2.7996059e-05 -17.87657 0 Loop time of 1.8148 on 1 procs for 792 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 = -17.8758046647 -17.8765700657 -17.8765700657 Force two-norm initial, final = 0.154493 2.98759e-07 Force max component initial, final = 0.137991 1.31638e-07 Final line search alpha, max atom move = 1 1.31638e-07 Iterations, force evaluations = 792 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6989 | 1.6989 | 1.6989 | 0.0 | 93.61 Neigh | 0.020577 | 0.020577 | 0.020577 | 0.0 | 1.13 Comm | 0.020618 | 0.020618 | 0.020618 | 0.0 | 1.14 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.05 Other | | 0.07351 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 860672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860672 -17.861797 -17.861797 17.877954 11.606788 -6.6037344 48.630808 -17.861797 0 860700 -17.863174 -17.863174 -1.8483094 -2.2065061 1.7835707 -5.1219929 -17.863174 0 860800 -17.863353 -17.863353 -0.035981514 -0.011815991 -0.022553162 -0.07357539 -17.863353 0 860900 -17.863358 -17.863358 0.014252021 0.07213806 -0.024129897 -0.0052520985 -17.863358 0 861000 -17.863359 -17.863359 -0.035077381 -0.2317286 -0.11312451 0.23962097 -17.863359 0 861100 -17.86336 -17.86336 0.11353324 0.11094541 0.10129637 0.12835795 -17.86336 0 861200 -17.86336 -17.86336 0.044350354 0.037752965 0.044115903 0.051182194 -17.86336 0 861300 -17.86336 -17.86336 0.016769402 0.012111206 0.018350893 0.019846107 -17.86336 0 861400 -17.86336 -17.86336 0.0018958482 0.0018550081 0.00062523177 0.0032073048 -17.86336 0 861500 -17.86336 -17.86336 -0.0013393896 -0.0022176956 -0.002855418 0.0010549448 -17.86336 0 861576 -17.86336 -17.86336 0.00011036791 8.416971e-05 0.00020486721 4.206681e-05 -17.86336 0 Loop time of 2.13212 on 1 procs for 904 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 = -17.8617969599 -17.8633603347 -17.8633603347 Force two-norm initial, final = 0.217614 9.81007e-07 Force max component initial, final = 0.206341 8.69788e-07 Final line search alpha, max atom move = 1 8.69788e-07 Iterations, force evaluations = 904 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0105 | 2.0105 | 2.0105 | 0.0 | 94.30 Neigh | 0.026919 | 0.026919 | 0.026919 | 0.0 | 1.26 Comm | 0.023874 | 0.023874 | 0.023874 | 0.0 | 1.12 Output | 0.00020051 | 0.00020051 | 0.00020051 | 0.0 | 0.01 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.05 Other | | 0.06952 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 861576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861576 -17.84615 -17.84615 20.146553 7.4875806 -4.3317853 57.283863 -17.84615 0 861600 -17.848047 -17.848047 -0.047083621 0.90516687 -0.35866508 -0.68775265 -17.848047 0 861700 -17.848242 -17.848242 0.17332195 0.49991139 0.68651197 -0.66645752 -17.848242 0 861800 -17.848247 -17.848247 -0.034530649 -0.2001254 0.098109421 -0.0015759698 -17.848247 0 861900 -17.848249 -17.848249 -0.031614301 0.06737781 -0.27275654 0.11053583 -17.848249 0 862000 -17.848249 -17.848249 -0.015046518 0.012868087 -0.0088795868 -0.049128055 -17.848249 0 862100 -17.84825 -17.84825 0.00012373852 -0.0042723512 0.011467008 -0.0068234416 -17.84825 0 862200 -17.84825 -17.84825 0.000342421 0.00033881225 0.00058995455 9.8496199e-05 -17.84825 0 862228 -17.84825 -17.84825 -6.1132373e-06 6.8864294e-06 -3.7687661e-06 -2.1457375e-05 -17.84825 0 Loop time of 1.53479 on 1 procs for 652 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.846150035 -17.8482495092 -17.8482495092 Force two-norm initial, final = 0.250329 3.13737e-07 Force max component initial, final = 0.243176 9.10795e-08 Final line search alpha, max atom move = 1 9.10795e-08 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3722 | 1.3722 | 1.3722 | 0.0 | 89.40 Neigh | 0.062809 | 0.062809 | 0.062809 | 0.0 | 4.09 Comm | 0.047971 | 0.047971 | 0.047971 | 0.0 | 3.13 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.05 Other | | 0.05094 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 862228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862228 -17.83055 -17.83055 21.719894 5.0003824 -1.8334957 61.992796 -17.83055 0 862300 -17.832828 -17.832828 1.385594 2.4664784 -0.42022033 2.1105239 -17.832828 0 862400 -17.832886 -17.832886 0.074605568 0.027562358 0.10358854 0.092665804 -17.832886 0 862500 -17.832887 -17.832887 -0.048513437 0.021286367 -0.081380599 -0.085446078 -17.832887 0 862600 -17.832887 -17.832887 0.011118338 -0.0033397099 -0.062182138 0.09887686 -17.832887 0 862700 -17.832887 -17.832887 0.0028852072 0.011368417 0.037914937 -0.040627733 -17.832887 0 862800 -17.832887 -17.832887 -0.00023329621 -0.00034170073 -0.00063213041 0.00027394251 -17.832887 0 862900 -17.832887 -17.832887 5.1147462e-05 6.2470582e-05 9.2365924e-05 -1.394121e-06 -17.832887 0 862934 -17.832887 -17.832887 -8.2567872e-10 6.7560359e-07 -4.8645899e-07 -1.9162163e-07 -17.832887 0 Loop time of 1.53944 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8305496699 -17.8328866345 -17.8328866345 Force two-norm initial, final = 0.26881 1.44055e-07 Force max component initial, final = 0.263324 3.26092e-08 Final line search alpha, max atom move = 0.5 1.63046e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4305 | 1.4305 | 1.4305 | 0.0 | 92.92 Neigh | 0.026974 | 0.026974 | 0.026974 | 0.0 | 1.75 Comm | 0.021041 | 0.021041 | 0.021041 | 0.0 | 1.37 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.07 Other | | 0.05972 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 65 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 : 862934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862934 -17.816119 -17.816119 18.66896 -0.33222269 -2.2435 58.582603 -17.816119 0 863000 -17.818195 -17.818195 3.0961975 3.2896939 4.6440756 1.354823 -17.818195 0 863100 -17.818253 -17.818253 0.18363898 0.08942558 0.26735928 0.19413209 -17.818253 0 863200 -17.818254 -17.818254 -0.0032975659 -0.046141281 0.1047912 -0.068542616 -17.818254 0 863300 -17.818254 -17.818254 0.010261601 0.0071324456 -0.0056055604 0.029257917 -17.818254 0 863400 -17.818254 -17.818254 0.00040188181 0.0022627104 -0.0058013097 0.0047442447 -17.818254 0 863500 -17.818254 -17.818254 -0.00048866193 -0.00051172791 -0.00044214985 -0.00051210805 -17.818254 0 863597 -17.818254 -17.818254 -1.8856431e-06 3.1819873e-05 4.428781e-05 -8.1764613e-05 -17.818254 0 Loop time of 1.4503 on 1 procs for 663 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8161185095 -17.8182540665 -17.8182540665 Force two-norm initial, final = 0.253534 9.96737e-07 Force max component initial, final = 0.248999 3.47507e-07 Final line search alpha, max atom move = 1 3.47507e-07 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.346 | 1.346 | 1.346 | 0.0 | 92.81 Neigh | 0.025142 | 0.025142 | 0.025142 | 0.0 | 1.73 Comm | 0.020302 | 0.020302 | 0.020302 | 0.0 | 1.40 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.07 Other | | 0.05768 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 863597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863597 -17.803286 -17.803286 17.296802 -0.43565595 -1.6655126 53.991573 -17.803286 0 863600 -17.803412 -17.803412 10.52882 6.0032875 5.2484506 20.334722 -17.803412 0 863700 -17.805091 -17.805091 -0.041266484 0.0093222276 -0.059385104 -0.073736574 -17.805091 0 863800 -17.805106 -17.805106 -0.026949313 -0.29498086 -0.066272585 0.28040551 -17.805106 0 863900 -17.805106 -17.805106 0.016352807 0.021667423 -0.0098335488 0.037224547 -17.805106 0 864000 -17.805106 -17.805106 0.00054446634 0.0016888877 0.0012672495 -0.0013227382 -17.805106 0 864100 -17.805106 -17.805106 -0.0018875641 0.00042096076 -0.0032519373 -0.0028317158 -17.805106 0 864200 -17.805106 -17.805106 -0.0017100509 -0.0035307243 -0.0010309797 -0.00056844864 -17.805106 0 864300 -17.805106 -17.805106 -3.9200565e-05 -0.00013780119 1.2136978e-05 8.0625192e-06 -17.805106 0 864370 -17.805106 -17.805106 -2.0334967e-05 -1.1105913e-05 -1.1081552e-05 -3.8817436e-05 -17.805106 0 Loop time of 1.78195 on 1 procs for 773 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 = -17.8032864091 -17.8051062316 -17.8051062316 Force two-norm initial, final = 0.233744 2.25305e-07 Force max component initial, final = 0.229628 1.65086e-07 Final line search alpha, max atom move = 1 1.65086e-07 Iterations, force evaluations = 773 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6435 | 1.6435 | 1.6435 | 0.0 | 92.23 Neigh | 0.030186 | 0.030186 | 0.030186 | 0.0 | 1.69 Comm | 0.023565 | 0.023565 | 0.023565 | 0.0 | 1.32 Output | 0.00025797 | 0.00025797 | 0.00025797 | 0.0 | 0.01 Modify | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.06 Other | | 0.08333 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 70 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864370 -17.792087 -17.792087 15.572648 -1.8986904 -0.79709623 49.413729 -17.792087 0 864400 -17.793425 -17.793425 -0.53093339 0.18727739 -0.052439995 -1.7276376 -17.793425 0 864500 -17.793569 -17.793569 -0.2676137 -0.33395104 -0.25561512 -0.21327496 -17.793569 0 864600 -17.793575 -17.793575 -0.014202809 -0.065625557 -0.0140704 0.037087532 -17.793575 0 864700 -17.793575 -17.793575 0.016833819 0.012804503 0.016831311 0.020865643 -17.793575 0 864800 -17.793575 -17.793575 0.0015100227 -0.0046465301 -0.013540992 0.02271759 -17.793575 0 864900 -17.793575 -17.793575 0.0017960749 0.0034400928 0.0025616667 -0.00061353501 -17.793575 0 864967 -17.793575 -17.793575 6.496961e-05 5.8735807e-05 5.5833893e-05 8.0339129e-05 -17.793575 0 Loop time of 1.59335 on 1 procs for 597 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 = -17.7920866284 -17.7935749865 -17.7935749865 Force two-norm initial, final = 0.213926 6.38544e-07 Force max component initial, final = 0.210284 3.41878e-07 Final line search alpha, max atom move = 1 3.41878e-07 Iterations, force evaluations = 597 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4861 | 1.4861 | 1.4861 | 0.0 | 93.27 Neigh | 0.020406 | 0.020406 | 0.020406 | 0.0 | 1.28 Comm | 0.018395 | 0.018395 | 0.018395 | 0.0 | 1.15 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00092435 | 0.00092435 | 0.00092435 | 0.0 | 0.06 Other | | 0.0673 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 864967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864967 -17.793578 -17.793578 -0.0040560052 -0.00090719944 0.0016232983 -0.012884115 -17.793578 0 865000 -17.793578 -17.793578 0.0017506741 0.0018190696 0.0019835929 0.00144936 -17.793578 0 865010 -17.793578 -17.793578 -2.5316371e-06 -2.3889749e-05 -6.4228199e-07 1.693712e-05 -17.793578 0 Loop time of 0.169815 on 1 procs for 43 steps with 116 atoms 49.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.793578223 -17.7935782231 -17.7935782231 Force two-norm initial, final = 5.62867e-05 4.62494e-07 Force max component initial, final = 5.48588e-05 1.53711e-07 Final line search alpha, max atom move = 0.5 7.68556e-08 Iterations, force evaluations = 43 86 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14913 | 0.14913 | 0.14913 | 0.0 | 87.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016925 | 0.016925 | 0.016925 | 0.0 | 9.97 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.02 Modify | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.04 Other | | 0.003659 | | | 2.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865010 -17.782484 -17.782484 14.117068 -1.7884363 -0.17859822 44.318238 -17.782484 0 865100 -17.783652 -17.783652 -1.6593988 -0.49068834 -1.2543515 -3.2331565 -17.783652 0 865200 -17.783658 -17.783658 -0.14109265 -0.070416723 -0.35982424 0.0069630196 -17.783658 0 865300 -17.783658 -17.783658 0.19391224 0.14970213 0.2596735 0.1723611 -17.783658 0 865400 -17.78366 -17.78366 -0.012945758 -0.00035520735 -0.021119406 -0.01736266 -17.78366 0 865500 -17.78366 -17.78366 -0.00089195757 -0.027028487 0.024372763 -2.0148378e-05 -17.78366 0 865600 -17.78366 -17.78366 0.00012021514 0.00092900714 -0.0008516621 0.00028330038 -17.78366 0 865700 -17.78366 -17.78366 4.5854533e-05 3.7126485e-05 7.5001064e-05 2.543605e-05 -17.78366 0 865716 -17.78366 -17.78366 1.4481551e-08 9.3561859e-08 5.3133405e-07 -5.8145125e-07 -17.78366 0 Loop time of 1.62294 on 1 procs for 706 steps with 116 atoms 83.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.782484294 -17.7836597737 -17.7836597737 Force two-norm initial, final = 0.191779 8.91003e-08 Force max component initial, final = 0.188701 2.03872e-08 Final line search alpha, max atom move = 0.5 1.01936e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5041 | 1.5041 | 1.5041 | 0.0 | 92.67 Neigh | 0.034107 | 0.034107 | 0.034107 | 0.0 | 2.10 Comm | 0.018314 | 0.018314 | 0.018314 | 0.0 | 1.13 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.06 Other | | 0.06542 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 47 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865716 -17.774454 -17.774454 11.882517 -2.0657201 -0.04583031 37.759101 -17.774454 0 865800 -17.775302 -17.775302 -0.11515854 -0.13747245 -0.24879373 0.040790554 -17.775302 0 865900 -17.775314 -17.775314 -0.090741153 -0.10897384 -0.081800455 -0.081449167 -17.775314 0 866000 -17.775315 -17.775315 -0.0087756526 0.029658856 0.0096377778 -0.065623592 -17.775315 0 866100 -17.775315 -17.775315 0.0053808147 0.0020922555 0.012997203 0.0010529855 -17.775315 0 866200 -17.775315 -17.775315 0.014680359 0.0040915716 0.043272469 -0.0033229644 -17.775315 0 866300 -17.775315 -17.775315 0.034078366 0.052828994 0.017318223 0.032087882 -17.775315 0 866400 -17.775315 -17.775315 0.0037807346 -0.0086154127 0.012720854 0.007236762 -17.775315 0 866500 -17.775315 -17.775315 0.00037765219 0.00066265073 0.00047494091 -4.6350728e-06 -17.775315 0 866600 -17.775315 -17.775315 2.5447379e-05 1.1267386e-05 2.5206021e-05 3.986873e-05 -17.775315 0 866700 -17.775315 -17.775315 -2.2643665e-06 -4.5157202e-06 -4.7830971e-06 2.5057177e-06 -17.775315 0 866800 -17.775315 -17.775315 -1.336376e-08 -1.7523525e-08 -3.5585434e-08 1.3017678e-08 -17.775315 0 866900 -17.775315 -17.775315 2.1489231e-09 -2.3254699e-08 3.1562889e-08 -1.8614203e-09 -17.775315 0 866981 -17.775315 -17.775315 -3.8287294e-10 -3.3205631e-10 -3.3553255e-10 -4.8102997e-10 -17.775315 0 Loop time of 2.86725 on 1 procs for 1265 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 = -17.7744543121 -17.7753147913 -17.7753147913 Force two-norm initial, final = 0.163522 3.16687e-12 Force max component initial, final = 0.160854 2.04919e-12 Final line search alpha, max atom move = 1 2.04919e-12 Iterations, force evaluations = 1265 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6874 | 2.6874 | 2.6874 | 0.0 | 93.73 Neigh | 0.031588 | 0.031588 | 0.031588 | 0.0 | 1.10 Comm | 0.033596 | 0.033596 | 0.033596 | 0.0 | 1.17 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.01 Modify | 0.0017202 | 0.0017202 | 0.0017202 | 0.0 | 0.06 Other | | 0.1126 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 866981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866981 -17.767872 -17.767872 9.7359421 -2.0586892 0.017127482 31.249388 -17.767872 0 867000 -17.768376 -17.768376 0.27196197 0.36184789 0.13263352 0.32140449 -17.768376 0 867100 -17.768465 -17.768465 0.12174003 0.42376387 0.015014249 -0.073558039 -17.768465 0 867200 -17.768468 -17.768468 -0.032545699 -0.34631172 0.25149225 -0.0028176284 -17.768468 0 867300 -17.768468 -17.768468 -0.059637646 -0.061894756 -0.043358318 -0.073659864 -17.768468 0 867400 -17.768468 -17.768468 -0.0010196197 -0.0019677301 0.00071507279 -0.0018062019 -17.768468 0 867500 -17.768468 -17.768468 0.00046189693 0.00050876583 0.0002183065 0.00065861846 -17.768468 0 867571 -17.768468 -17.768468 2.3180136e-05 0.00015828688 -0.00039928836 0.00031054189 -17.768468 0 Loop time of 1.26616 on 1 procs for 590 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.767872146 -17.7684682287 -17.7684682287 Force two-norm initial, final = 0.135435 2.36856e-06 Force max component initial, final = 0.133181 1.7023e-06 Final line search alpha, max atom move = 1 1.7023e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1846 | 1.1846 | 1.1846 | 0.0 | 93.56 Neigh | 0.01634 | 0.01634 | 0.01634 | 0.0 | 1.29 Comm | 0.016757 | 0.016757 | 0.016757 | 0.0 | 1.32 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.02 Modify | 0.00076938 | 0.00076938 | 0.00076938 | 0.0 | 0.06 Other | | 0.04746 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 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 : 867571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867571 -17.762648 -17.762648 7.7050416 -1.8535256 0.038832303 24.929818 -17.762648 0 867600 -17.76299 -17.76299 0.32747346 0.3226895 0.33434615 0.32538473 -17.76299 0 867700 -17.763033 -17.763033 0.18125607 0.23354029 0.22237581 0.087852116 -17.763033 0 867800 -17.763033 -17.763033 -0.0041552917 -0.0025368223 -0.0013759984 -0.0085530545 -17.763033 0 867900 -17.763033 -17.763033 -0.00075116291 -0.00014313123 -0.0010587188 -0.0010516387 -17.763033 0 868000 -17.763033 -17.763033 0.0022210905 4.1829527e-06 0.0038699753 0.0027891133 -17.763033 0 868100 -17.763033 -17.763033 0.00010566795 -0.0002011971 0.000452709 6.5491953e-05 -17.763033 0 868198 -17.763033 -17.763033 4.933793e-06 1.8419908e-06 5.6506411e-06 7.3087471e-06 -17.763033 0 Loop time of 1.22237 on 1 procs for 627 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 = -17.762648484 -17.763032954 -17.763032954 Force two-norm initial, final = 0.108121 4.049e-08 Force max component initial, final = 0.106288 3.11609e-08 Final line search alpha, max atom move = 1 3.11609e-08 Iterations, force evaluations = 627 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1398 | 1.1398 | 1.1398 | 0.0 | 93.25 Neigh | 0.014518 | 0.014518 | 0.014518 | 0.0 | 1.19 Comm | 0.018023 | 0.018023 | 0.018023 | 0.0 | 1.47 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00095081 | 0.00095081 | 0.00095081 | 0.0 | 0.08 Other | | 0.04894 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 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 : 868198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868198 -17.758704 -17.758704 5.791448 -1.5165508 0.037971817 18.852923 -17.758704 0 868200 -17.758717 -17.758717 -0.29249287 0.50416223 0.53603299 -1.9176738 -17.758717 0 868300 -17.758927 -17.758927 -0.0043517034 0.0060256335 0.077071462 -0.096152205 -17.758927 0 868400 -17.758927 -17.758927 0.01258626 0.011603393 0.032052917 -0.0058975296 -17.758927 0 868500 -17.758927 -17.758927 0.00045369505 0.00029757599 -0.00030751239 0.0013710215 -17.758927 0 868600 -17.758927 -17.758927 -0.00021789812 -0.00011319109 -0.00034131369 -0.00019918957 -17.758927 0 868693 -17.758927 -17.758927 1.9692013e-05 3.2968823e-05 6.389189e-06 1.9718028e-05 -17.758927 0 Loop time of 0.997703 on 1 procs for 495 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 = -17.7587039243 -17.7589271152 -17.7589271152 Force two-norm initial, final = 0.0818106 2.22221e-07 Force max component initial, final = 0.0804038 1.40641e-07 Final line search alpha, max atom move = 1 1.40641e-07 Iterations, force evaluations = 495 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93978 | 0.93978 | 0.93978 | 0.0 | 94.19 Neigh | 0.0066309 | 0.0066309 | 0.0066309 | 0.0 | 0.66 Comm | 0.012577 | 0.012577 | 0.012577 | 0.0 | 1.26 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.06 Other | | 0.03795 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 14 Dangerous builds = 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 : 868693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868693 -17.755975 -17.755975 3.9839095 -1.0967632 0.023745341 13.024746 -17.755975 0 868700 -17.756045 -17.756045 -0.010611961 -0.20261428 -0.43552827 0.60630667 -17.756045 0 868800 -17.756082 -17.756082 0.079833596 0.15615868 0.012953642 0.070388464 -17.756082 0 868900 -17.756083 -17.756083 -0.024787594 -0.032738024 -0.060467687 0.01884293 -17.756083 0 868983 -17.756083 -17.756083 0.00027771076 0.0013383957 -0.0008712951 0.00036603174 -17.756083 0 Loop time of 0.709478 on 1 procs for 290 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 = -17.7559747042 -17.7560829537 -17.7560829537 Force two-norm initial, final = 0.0565413 7.25673e-06 Force max component initial, final = 0.0555609 5.71033e-06 Final line search alpha, max atom move = 1 5.71033e-06 Iterations, force evaluations = 290 579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67192 | 0.67192 | 0.67192 | 0.0 | 94.71 Neigh | 0.005549 | 0.005549 | 0.005549 | 0.0 | 0.78 Comm | 0.0081089 | 0.0081089 | 0.0081089 | 0.0 | 1.14 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.06 Other | | 0.02339 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 14 Dangerous builds = 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 : 868983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868983 -17.754415 -17.754415 2.2655166 -0.63066483 0.0018260373 7.4253885 -17.754415 0 869000 -17.754445 -17.754445 0.092519324 -0.36561857 0.70124495 -0.058068409 -17.754445 0 869100 -17.754451 -17.754451 0.044249318 0.056453903 0.027729475 0.048564577 -17.754451 0 869200 -17.754451 -17.754451 -0.00014722184 -0.00039736629 0.0015184112 -0.0015627105 -17.754451 0 869300 -17.754451 -17.754451 -0.00010816837 -7.8456768e-05 -0.00041750074 0.0001714524 -17.754451 0 869338 -17.754451 -17.754451 -7.6433148e-08 -9.1770847e-08 -2.9756723e-08 -1.0777187e-07 -17.754451 0 Loop time of 0.68843 on 1 procs for 355 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7544152414 -17.754451025 -17.754451025 Force two-norm initial, final = 0.0322378 3.86613e-08 Force max component initial, final = 0.0316805 1.04831e-08 Final line search alpha, max atom move = 0.5 5.24155e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6464 | 0.6464 | 0.6464 | 0.0 | 93.89 Neigh | 0.0045068 | 0.0045068 | 0.0045068 | 0.0 | 0.65 Comm | 0.0092411 | 0.0092411 | 0.0092411 | 0.0 | 1.34 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.02 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.07 Other | | 0.02766 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 869338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869338 -17.753999 -17.753999 0.61621302 -0.15158761 -0.02147508 2.0217018 -17.753999 0 869400 -17.754002 -17.754002 -0.050982298 0.015690299 -0.062271043 -0.10636615 -17.754002 0 869500 -17.754002 -17.754002 -0.027694127 -0.037057399 -0.049873592 0.0038486102 -17.754002 0 869600 -17.754002 -17.754002 -0.0015381456 0.00081029707 -0.0018786428 -0.0035460911 -17.754002 0 869700 -17.754002 -17.754002 -0.0045451347 -0.0030708875 -0.0053596709 -0.0052048457 -17.754002 0 869800 -17.754002 -17.754002 0.00095489837 0.0016657874 0.00070118738 0.00049772032 -17.754002 0 869900 -17.754002 -17.754002 -1.9996851e-05 -4.805981e-05 -2.1033743e-05 9.1030004e-06 -17.754002 0 869950 -17.754002 -17.754002 1.245032e-05 1.1784497e-05 3.9000993e-06 2.1666363e-05 -17.754002 0 Loop time of 1.16098 on 1 procs for 612 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 = -17.753999369 -17.7540020686 -17.7540020686 Force two-norm initial, final = 0.00877142 1.06998e-07 Force max component initial, final = 0.00862643 9.24486e-08 Final line search alpha, max atom move = 1 9.24486e-08 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0998 | 1.0998 | 1.0998 | 0.0 | 94.73 Neigh | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.12 Comm | 0.013977 | 0.013977 | 0.013977 | 0.0 | 1.20 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.06 Other | | 0.04496 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 869950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869950 -17.754721 -17.754721 -0.98266661 0.32016226 -0.046371426 -3.2217907 -17.754721 0 870000 -17.754728 -17.754728 0.03848633 0.017593832 0.063122361 0.034742796 -17.754728 0 870100 -17.754728 -17.754728 0.016536425 0.011651645 0.023422708 0.014534922 -17.754728 0 870200 -17.754728 -17.754728 0.023259097 0.0084474699 0.037181519 0.024148302 -17.754728 0 870300 -17.754728 -17.754728 0.0030954573 0.003859751 5.634571e-05 0.0053702752 -17.754728 0 870400 -17.754728 -17.754728 -0.0008274867 -0.00071021858 -0.0009472757 -0.00082496582 -17.754728 0 870481 -17.754728 -17.754728 -0.00010852634 0.00014785476 -0.00047887188 5.4381053e-06 -17.754728 0 Loop time of 1.05807 on 1 procs for 531 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 = -17.7547207455 -17.7547277305 -17.7547277305 Force two-norm initial, final = 0.0140077 2.1844e-06 Force max component initial, final = 0.0137475 2.04328e-06 Final line search alpha, max atom move = 1 2.04328e-06 Iterations, force evaluations = 531 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99969 | 0.99969 | 0.99969 | 0.0 | 94.48 Neigh | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.07 Comm | 0.013953 | 0.013953 | 0.013953 | 0.0 | 1.32 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00082636 | 0.00082636 | 0.00082636 | 0.0 | 0.08 Other | | 0.0427 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870481 -17.756593 -17.756593 -2.5502944 0.76169893 -0.070504953 -8.3420771 -17.756593 0 870500 -17.756634 -17.756634 0.76202599 0.76068663 2.0887088 -0.56331748 -17.756634 0 870600 -17.756641 -17.756641 -0.032520487 -0.0453601 -0.034954408 -0.017246954 -17.756641 0 870700 -17.756641 -17.756641 0.00012267091 0.0010231595 0.014115324 -0.014770471 -17.756641 0 870800 -17.756641 -17.756641 -0.00019895473 -0.0080089357 -0.0026462218 0.010058293 -17.756641 0 870885 -17.756641 -17.756641 -4.205265e-05 3.7087756e-06 -0.00016394018 3.4073456e-05 -17.756641 0 Loop time of 0.825505 on 1 procs for 404 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 = -17.7565929838 -17.7566407115 -17.7566407115 Force two-norm initial, final = 0.0362399 8.88019e-07 Force max component initial, final = 0.0355944 6.99437e-07 Final line search alpha, max atom move = 1 6.99437e-07 Iterations, force evaluations = 404 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77718 | 0.77718 | 0.77718 | 0.0 | 94.15 Neigh | 0.0040467 | 0.0040467 | 0.0040467 | 0.0 | 0.49 Comm | 0.011003 | 0.011003 | 0.011003 | 0.0 | 1.33 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.07 Other | | 0.0326 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870885 -17.759649 -17.759649 -4.1036422 1.1514249 -0.090307065 -13.372044 -17.759649 0 870900 -17.759751 -17.759751 -0.048395576 3.0392448 -1.0453025 -2.1391291 -17.759751 0 871000 -17.759773 -17.759773 0.077205387 0.15754296 0.13546948 -0.061396276 -17.759773 0 871100 -17.759774 -17.759774 -0.020033867 -0.002264517 -0.06805798 0.010220895 -17.759774 0 871200 -17.759774 -17.759774 -0.027379264 -0.02645592 -0.058463018 0.0027811461 -17.759774 0 871300 -17.759774 -17.759774 0.0023352282 0.0054768587 -0.00048400174 0.0020128275 -17.759774 0 871400 -17.759774 -17.759774 0.0015372735 -0.00038939561 0.0025096738 0.0024915423 -17.759774 0 871422 -17.759774 -17.759774 -0.00098523544 -0.0012784304 -0.0024358619 0.00075858594 -17.759774 0 Loop time of 1.06164 on 1 procs for 537 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 = -17.7596494122 -17.7597744836 -17.7597744836 Force two-norm initial, final = 0.0580624 1.26931e-05 Force max component initial, final = 0.05705 1.03906e-05 Final line search alpha, max atom move = 1 1.03906e-05 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99212 | 0.99212 | 0.99212 | 0.0 | 93.45 Neigh | 0.010096 | 0.010096 | 0.010096 | 0.0 | 0.95 Comm | 0.01423 | 0.01423 | 0.01423 | 0.0 | 1.34 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.06 Other | | 0.0444 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 23 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 871422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871422 -17.763942 -17.763942 -5.6590246 1.4657194 -0.10578777 -18.337005 -17.763942 0 871500 -17.76418 -17.76418 -0.18413606 -0.0039535514 -0.14273808 -0.40571654 -17.76418 0 871600 -17.764182 -17.764182 -0.12160732 -0.13245011 -0.12469265 -0.10767919 -17.764182 0 871700 -17.764182 -17.764182 0.01270885 0.01652073 0.014699776 0.0069060443 -17.764182 0 871800 -17.764182 -17.764182 -0.0012038784 -6.3794595e-05 -0.002126165 -0.0014216757 -17.764182 0 871900 -17.764182 -17.764182 9.4839117e-09 3.9091165e-06 -3.4325486e-06 -4.4811616e-07 -17.764182 0 871966 -17.764182 -17.764182 7.5323161e-07 1.2034088e-06 -2.2182026e-07 1.2781063e-06 -17.764182 0 Loop time of 1.12622 on 1 procs for 544 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 = -17.763942384 -17.7641823412 -17.7641823412 Force two-norm initial, final = 0.0795759 7.71064e-09 Force max component initial, final = 0.0782181 5.45184e-09 Final line search alpha, max atom move = 1 5.45184e-09 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0557 | 1.0557 | 1.0557 | 0.0 | 93.74 Neigh | 0.010963 | 0.010963 | 0.010963 | 0.0 | 0.97 Comm | 0.015277 | 0.015277 | 0.015277 | 0.0 | 1.36 Output | 0.00014639 | 0.00014639 | 0.00014639 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.06 Other | | 0.04341 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 28 Dangerous builds = 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 : 871966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871966 -17.769541 -17.769541 -7.224557 1.6816024 -0.10417137 -23.251102 -17.769541 0 872000 -17.76989 -17.76989 0.05188834 0.46590527 -0.86249334 0.55225309 -17.76989 0 872100 -17.769917 -17.769917 0.40998263 1.3222981 0.35676474 -0.449115 -17.769917 0 872200 -17.769934 -17.769934 0.084722337 0.15786331 0.029380574 0.066923124 -17.769934 0 872300 -17.769935 -17.769935 -0.013869728 -0.01646395 -0.022238879 -0.0029063552 -17.769935 0 872400 -17.769935 -17.769935 -0.030000699 -0.021406822 -0.051551665 -0.017043611 -17.769935 0 872500 -17.769935 -17.769935 -0.0013207121 -0.001700027 -0.000803183 -0.0014589264 -17.769935 0 872600 -17.769935 -17.769935 -8.5324406e-06 -5.6178013e-06 -5.4738778e-05 3.4759257e-05 -17.769935 0 872672 -17.769935 -17.769935 -2.4098461e-10 7.8501605e-07 -1.4163007e-06 6.3056168e-07 -17.769935 0 Loop time of 1.45062 on 1 procs for 706 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7695408857 -17.7699350819 -17.7699350819 Force two-norm initial, final = 0.100836 4.01741e-08 Force max component initial, final = 0.0991546 9.14109e-09 Final line search alpha, max atom move = 0.5 4.57055e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3559 | 1.3559 | 1.3559 | 0.0 | 93.47 Neigh | 0.017065 | 0.017065 | 0.017065 | 0.0 | 1.18 Comm | 0.020044 | 0.020044 | 0.020044 | 0.0 | 1.38 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.07 Other | | 0.05649 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 43 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 872672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872672 -17.776527 -17.776527 -8.8087349 1.7625993 -0.083530806 -28.105273 -17.776527 0 872700 -17.777022 -17.777022 -1.3810356 -0.25311802 -1.4109898 -2.4789989 -17.777022 0 872800 -17.777105 -17.777105 0.6783081 1.532431 0.13343238 0.36906096 -17.777105 0 872900 -17.777116 -17.777116 -0.052933115 -0.0145713 -0.014409465 -0.12981858 -17.777116 0 873000 -17.777116 -17.777116 -0.024047715 -0.049995502 -0.082944341 0.060796698 -17.777116 0 873100 -17.777116 -17.777116 0.002046984 0.0097646771 -0.0057957003 0.0021719752 -17.777116 0 873200 -17.777116 -17.777116 -0.0057117548 -0.0067673079 -0.0097365449 -0.00063141146 -17.777116 0 873300 -17.777116 -17.777116 -0.00049291541 -0.0012317157 -0.0021631501 0.0019161196 -17.777116 0 873400 -17.777116 -17.777116 -3.6999703e-05 -6.5580362e-05 -2.1013275e-05 -2.4405471e-05 -17.777116 0 873472 -17.777116 -17.777116 3.6357544e-07 -7.1239477e-07 1.5396598e-06 2.6346127e-07 -17.777116 0 Loop time of 1.65588 on 1 procs for 800 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 = -17.7765271425 -17.777115924 -17.777115924 Force two-norm initial, final = 0.121798 1.77574e-08 Force max component initial, final = 0.119817 6.5615e-09 Final line search alpha, max atom move = 1 6.5615e-09 Iterations, force evaluations = 800 1597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5314 | 1.5314 | 1.5314 | 0.0 | 92.48 Neigh | 0.033913 | 0.033913 | 0.033913 | 0.0 | 2.05 Comm | 0.024339 | 0.024339 | 0.024339 | 0.0 | 1.47 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.0011044 | 0.0011044 | 0.0011044 | 0.0 | 0.07 Other | | 0.06489 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 873472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873472 -17.7851 -17.7851 -8.9607703 3.6715105 0.14774767 -30.701569 -17.7851 0 873500 -17.78579 -17.78579 6.2685259 8.8212361 1.9824092 8.0019324 -17.78579 0 873600 -17.785867 -17.785867 0.0025047837 -0.040928887 -0.00076578654 0.049209025 -17.785867 0 873700 -17.785868 -17.785868 0.018351406 0.043200677 0.18115218 -0.16929864 -17.785868 0 873800 -17.785868 -17.785868 -0.0028614562 -0.027235069 -0.041466314 0.060117014 -17.785868 0 873900 -17.785868 -17.785868 0.0050137827 0.0042715109 0.003843831 0.0069260062 -17.785868 0 874000 -17.785868 -17.785868 -0.0020372533 -0.0016245585 -0.0017950215 -0.0026921799 -17.785868 0 874097 -17.785868 -17.785868 -4.1262157e-05 -9.1313137e-05 -0.00011060263 7.8129291e-05 -17.785868 0 Loop time of 1.58373 on 1 procs for 625 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 = -17.7850997793 -17.7858681335 -17.7858681335 Force two-norm initial, final = 0.133905 8.32252e-07 Force max component initial, final = 0.130834 4.71165e-07 Final line search alpha, max atom move = 1 4.71165e-07 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4712 | 1.4712 | 1.4712 | 0.0 | 92.89 Neigh | 0.029437 | 0.029437 | 0.029437 | 0.0 | 1.86 Comm | 0.030349 | 0.030349 | 0.030349 | 0.0 | 1.92 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00096655 | 0.00096655 | 0.00096655 | 0.0 | 0.06 Other | | 0.05159 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 874097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874097 -17.795167 -17.795167 -12.004587 1.2630452 0.076061929 -37.352867 -17.795167 0 874100 -17.79523 -17.79523 2.8830409 -5.5320958 -3.6756572 17.856876 -17.79523 0 874200 -17.79625 -17.79625 -0.95976877 -1.9170469 -1.1393638 0.17710442 -17.79625 0 874300 -17.796258 -17.796258 -0.013375376 -0.0084121876 -0.036723211 0.0050092693 -17.796258 0 874400 -17.796258 -17.796258 0.0012979821 0.016174765 -0.018500755 0.0062199366 -17.796258 0 874500 -17.796258 -17.796258 -0.0044100851 -0.0059473705 -0.0047073368 -0.002575548 -17.796258 0 874600 -17.796258 -17.796258 0.0011759269 3.5508956e-05 0.0012442056 0.0022480662 -17.796258 0 874700 -17.796258 -17.796258 0.00022671495 0.0012038661 0.00030047304 -0.00082419425 -17.796258 0 874800 -17.796258 -17.796258 9.5630643e-06 1.7688742e-06 -2.5441048e-05 5.2361367e-05 -17.796258 0 874814 -17.796258 -17.796258 3.4273522e-06 -5.2665011e-05 4.3884752e-05 1.9062315e-05 -17.796258 0 Loop time of 1.45875 on 1 procs for 717 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 = -17.7951672291 -17.7962582586 -17.7962582586 Force two-norm initial, final = 0.161609 3.36087e-07 Force max component initial, final = 0.159113 2.24206e-07 Final line search alpha, max atom move = 1 2.24206e-07 Iterations, force evaluations = 717 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3432 | 1.3432 | 1.3432 | 0.0 | 92.08 Neigh | 0.019686 | 0.019686 | 0.019686 | 0.0 | 1.35 Comm | 0.041432 | 0.041432 | 0.041432 | 0.0 | 2.84 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.00078487 | 0.00078487 | 0.00078487 | 0.0 | 0.05 Other | | 0.05342 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 874814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874814 -17.806854 -17.806854 -14.267168 -0.40887591 0.20517715 -42.597805 -17.806854 0 874900 -17.808271 -17.808271 -0.17570076 -0.10119379 -0.16645865 -0.25944985 -17.808271 0 875000 -17.808296 -17.808296 0.044728367 0.051728722 -0.11755049 0.20000687 -17.808296 0 875100 -17.808297 -17.808297 0.02019158 0.058764159 0.018078274 -0.016267695 -17.808297 0 875200 -17.808297 -17.808297 0.0080425594 -0.0030506397 0.013415509 0.013762809 -17.808297 0 875300 -17.808297 -17.808297 0.00082979813 -0.00073048793 0.0015746408 0.0016452415 -17.808297 0 875400 -17.808297 -17.808297 0.00030523304 -0.00049709792 0.00062022657 0.00079257046 -17.808297 0 875455 -17.808297 -17.808297 -8.3496826e-05 -9.8111366e-05 -0.00027862685 0.00012624774 -17.808297 0 Loop time of 1.30925 on 1 procs for 641 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 = -17.806853562 -17.8082967189 -17.8082967189 Force two-norm initial, final = 0.184085 1.41843e-06 Force max component initial, final = 0.18136 1.18558e-06 Final line search alpha, max atom move = 1 1.18558e-06 Iterations, force evaluations = 641 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2076 | 1.2076 | 1.2076 | 0.0 | 92.23 Neigh | 0.030656 | 0.030656 | 0.030656 | 0.0 | 2.34 Comm | 0.018422 | 0.018422 | 0.018422 | 0.0 | 1.41 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00082517 | 0.00082517 | 0.00082517 | 0.0 | 0.06 Other | | 0.05162 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 78 Dangerous builds = 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 : 875455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875455 -17.820435 -17.820435 -15.065979 -0.76317123 0.92101946 -45.355786 -17.820435 0 875500 -17.822017 -17.822017 -4.4994924 -6.4796445 -3.5148798 -3.5039529 -17.822017 0 875600 -17.82211 -17.82211 0.037488651 -0.12321659 -0.11411034 0.34979288 -17.82211 0 875700 -17.82211 -17.82211 0.0011839273 -0.038086644 0.031123292 0.010515134 -17.82211 0 875800 -17.822111 -17.822111 -0.089286978 -0.17926487 -0.018038942 -0.070557128 -17.822111 0 875900 -17.822112 -17.822112 0.014273475 0.035898878 0.020730588 -0.013809041 -17.822112 0 876000 -17.822112 -17.822112 -2.2125685e-05 -0.00029857216 -0.00037950775 0.00061170285 -17.822112 0 876100 -17.822112 -17.822112 -0.00025002563 -0.00020822882 -1.5240823e-05 -0.00052660724 -17.822112 0 876165 -17.822112 -17.822112 -3.8108296e-08 2.473023e-07 -5.6662679e-08 -3.0496451e-07 -17.822112 0 Loop time of 1.4786 on 1 procs for 710 steps with 116 atoms 94.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8204347243 -17.8221117481 -17.8221117481 Force two-norm initial, final = 0.196128 3.77785e-08 Force max component initial, final = 0.192983 7.80923e-09 Final line search alpha, max atom move = 0.5 3.90462e-09 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3464 | 1.3464 | 1.3464 | 0.0 | 91.06 Neigh | 0.030904 | 0.030904 | 0.030904 | 0.0 | 2.09 Comm | 0.019834 | 0.019834 | 0.019834 | 0.0 | 1.34 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00094771 | 0.00094771 | 0.00094771 | 0.0 | 0.06 Other | | 0.08032 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 876165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876165 -17.835395 -17.835395 -15.774439 -1.2929028 1.428224 -47.458638 -17.835395 0 876200 -17.837087 -17.837087 4.0916745 3.8969862 6.1919795 2.1860578 -17.837087 0 876300 -17.837266 -17.837266 0.048616472 -0.34122693 0.43962838 0.047447972 -17.837266 0 876400 -17.837272 -17.837272 0.051283759 0.18865165 0.026924568 -0.061724944 -17.837272 0 876500 -17.837272 -17.837272 -0.0181142 -0.075848473 -0.10032657 0.12183244 -17.837272 0 876600 -17.837272 -17.837272 -0.03645335 -0.092020455 -0.059077786 0.04173819 -17.837272 0 876700 -17.837272 -17.837272 -0.0035024989 -0.0031331628 -0.0045029828 -0.0028713511 -17.837272 0 876800 -17.837272 -17.837272 -0.0018597911 0.0026443733 -0.0022485808 -0.0059751658 -17.837272 0 876900 -17.837272 -17.837272 0.0015388376 0.00091394069 -0.00038119199 0.004083764 -17.837272 0 877000 -17.837272 -17.837272 -8.5979416e-06 -0.00016095035 0.00014674987 -1.1593349e-05 -17.837272 0 877070 -17.837272 -17.837272 2.9963735e-06 2.3583669e-06 1.9796986e-06 4.6510549e-06 -17.837272 0 Loop time of 1.79811 on 1 procs for 905 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 = -17.8353946045 -17.8372724624 -17.8372724624 Force two-norm initial, final = 0.205298 3.06145e-08 Force max component initial, final = 0.201803 1.97787e-08 Final line search alpha, max atom move = 1 1.97787e-08 Iterations, force evaluations = 905 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6754 | 1.6754 | 1.6754 | 0.0 | 93.17 Neigh | 0.030351 | 0.030351 | 0.030351 | 0.0 | 1.69 Comm | 0.024043 | 0.024043 | 0.024043 | 0.0 | 1.34 Output | 0.00022173 | 0.00022173 | 0.00022173 | 0.0 | 0.01 Modify | 0.0012801 | 0.0012801 | 0.0012801 | 0.0 | 0.07 Other | | 0.06683 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 79 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 877070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877070 -17.850987 -17.850987 -16.463313 -4.0286743 2.2581957 -47.619462 -17.850987 0 877100 -17.852741 -17.852741 -0.41414737 0.22593958 -0.86446088 -0.6039208 -17.852741 0 877200 -17.852898 -17.852898 -1.9262857 -2.3152057 -2.0961621 -1.3674894 -17.852898 0 877300 -17.852917 -17.852917 -0.019006775 0.014464583 0.0029497202 -0.07443463 -17.852917 0 877400 -17.852917 -17.852917 0.046668002 0.10161144 0.027817309 0.010575259 -17.852917 0 877500 -17.852917 -17.852917 0.0040844888 -0.0077228503 0.011135654 0.0088406628 -17.852917 0 877600 -17.852917 -17.852917 1.087003e-06 1.2907525e-05 -1.7388926e-05 7.7424107e-06 -17.852917 0 877700 -17.852917 -17.852917 3.0216506e-07 -1.1466802e-06 -4.5636123e-06 6.6167877e-06 -17.852917 0 877752 -17.852917 -17.852917 5.0159021e-06 9.3803043e-06 6.136959e-06 -4.6955696e-07 -17.852917 0 Loop time of 1.4583 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 = -17.8509866612 -17.8529170956 -17.8529170956 Force two-norm initial, final = 0.206758 4.77036e-08 Force max component initial, final = 0.20236 3.98328e-08 Final line search alpha, max atom move = 1 3.98328e-08 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3226 | 1.3226 | 1.3226 | 0.0 | 90.70 Neigh | 0.043384 | 0.043384 | 0.043384 | 0.0 | 2.97 Comm | 0.020026 | 0.020026 | 0.020026 | 0.0 | 1.37 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00086188 | 0.00086188 | 0.00086188 | 0.0 | 0.06 Other | | 0.07128 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 877752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877752 -17.866129 -17.866129 -15.671778 -6.3754237 3.7872749 -44.427186 -17.866129 0 877800 -17.867717 -17.867717 -2.2955288 -5.1417986 -4.9504576 3.2056698 -17.867717 0 877900 -17.867818 -17.867818 0.098238279 0.035341695 0.17482778 0.084545366 -17.867818 0 878000 -17.867829 -17.867829 0.59459084 0.77539203 -0.074923303 1.0833038 -17.867829 0 878100 -17.867834 -17.867834 -0.029812081 -0.0064002272 -0.03049435 -0.052541667 -17.867834 0 878200 -17.867834 -17.867834 0.011387155 0.017439634 0.008951738 0.007770092 -17.867834 0 878300 -17.867834 -17.867834 0.0015637665 0.00280723 0.0025678067 -0.00068373714 -17.867834 0 878400 -17.867834 -17.867834 0.00017488561 0.00015743651 0.00030163357 6.5586753e-05 -17.867834 0 878413 -17.867834 -17.867834 -0.00020044165 -0.00011666072 -0.00011083337 -0.00037383087 -17.867834 0 Loop time of 1.38537 on 1 procs for 661 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 = -17.866128649 -17.8678341504 -17.8678341504 Force two-norm initial, final = 0.194595 1.80478e-06 Force max component initial, final = 0.188677 1.58783e-06 Final line search alpha, max atom move = 1 1.58783e-06 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2517 | 1.2517 | 1.2517 | 0.0 | 90.35 Neigh | 0.059794 | 0.059794 | 0.059794 | 0.0 | 4.32 Comm | 0.020501 | 0.020501 | 0.020501 | 0.0 | 1.48 Output | 0.00063896 | 0.00063896 | 0.00063896 | 0.0 | 0.05 Modify | 0.00096536 | 0.00096536 | 0.00096536 | 0.0 | 0.07 Other | | 0.05174 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 878413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878413 -17.879231 -17.879231 -13.375825 -8.9108374 5.9428681 -37.159507 -17.879231 0 878500 -17.880412 -17.880412 0.32646287 0.24477296 0.5909024 0.14371325 -17.880412 0 878600 -17.880422 -17.880422 0.13036702 0.071423055 0.2663649 0.053313122 -17.880422 0 878700 -17.880422 -17.880422 0.1795534 0.2305615 0.25062549 0.057473209 -17.880422 0 878800 -17.880422 -17.880422 0.015238982 -0.0021264228 0.048773815 -0.00093044519 -17.880422 0 878900 -17.880422 -17.880422 0.011257056 0.023876707 0.037145939 -0.027251479 -17.880422 0 879000 -17.880422 -17.880422 0.0078711552 0.0014850804 0.0092900224 0.012838363 -17.880422 0 879100 -17.880422 -17.880422 0.0016898805 0.003668848 0.0025492338 -0.0011484403 -17.880422 0 879200 -17.880422 -17.880422 -0.00064889866 -0.00094408202 -0.00036619899 -0.00063641496 -17.880422 0 879265 -17.880422 -17.880422 -0.0002143051 9.7594916e-05 -0.0002326876 -0.00050782261 -17.880422 0 Loop time of 1.72568 on 1 procs for 852 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 = -17.8792313345 -17.8804221327 -17.8804221327 Force two-norm initial, final = 0.166931 2.44866e-06 Force max component initial, final = 0.157719 2.15566e-06 Final line search alpha, max atom move = 1 2.15566e-06 Iterations, force evaluations = 852 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6099 | 1.6099 | 1.6099 | 0.0 | 93.29 Neigh | 0.01613 | 0.01613 | 0.01613 | 0.0 | 0.93 Comm | 0.022039 | 0.022039 | 0.022039 | 0.0 | 1.28 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.06 Other | | 0.07633 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 879265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879265 -17.888351 -17.888351 -9.6087362 -11.300809 7.758762 -25.284161 -17.888351 0 879300 -17.888851 -17.888851 -0.43231417 -0.35222673 -0.50250516 -0.4422106 -17.888851 0 879400 -17.888898 -17.888898 0.24179686 0.13734896 0.26928088 0.31876075 -17.888898 0 879500 -17.888899 -17.888899 -0.035968978 -0.052728335 -0.059107378 0.0039287798 -17.888899 0 879600 -17.888899 -17.888899 -0.019152906 0.066585166 -0.08488071 -0.039163175 -17.888899 0 879700 -17.888899 -17.888899 -0.053415495 -0.10536999 -0.030625346 -0.02425115 -17.888899 0 879800 -17.888899 -17.888899 -0.0055248893 -0.0068634122 -0.004117588 -0.0055936676 -17.888899 0 879900 -17.888899 -17.888899 -0.00077126501 0.00049272986 -0.00093441212 -0.0018721128 -17.888899 0 879917 -17.888899 -17.888899 5.3698756e-05 -0.00013714146 -0.00022568678 0.00052392451 -17.888899 0 Loop time of 1.38739 on 1 procs for 652 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 = -17.8883508682 -17.8888992942 -17.8888992942 Force two-norm initial, final = 0.12381 2.76755e-06 Force max component initial, final = 0.107268 2.22294e-06 Final line search alpha, max atom move = 1 2.22294e-06 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3009 | 1.3009 | 1.3009 | 0.0 | 93.76 Neigh | 0.015507 | 0.015507 | 0.015507 | 0.0 | 1.12 Comm | 0.017784 | 0.017784 | 0.017784 | 0.0 | 1.28 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.06 Other | | 0.0522 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 879917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 879917 -17.892247 -17.892247 -4.2486415 -12.433442 10.182527 -10.49501 -17.892247 0 880000 -17.892345 -17.892345 -0.26829538 -0.18235696 -0.63431489 0.011785716 -17.892345 0 880100 -17.892347 -17.892347 0.0177892 -0.24688076 0.16049781 0.13975056 -17.892347 0 880200 -17.892348 -17.892348 0.17240753 0.1972742 0.25096416 0.068984224 -17.892348 0 880300 -17.892349 -17.892349 0.095842351 0.099684592 0.10141072 0.08643174 -17.892349 0 880400 -17.892349 -17.892349 0.0012036373 0.00067263016 0.0012940332 0.0016442487 -17.892349 0 880500 -17.892349 -17.892349 -2.2424197e-05 -0.0001002533 -1.6200311e-05 4.9181021e-05 -17.892349 0 880545 -17.892349 -17.892349 1.6996284e-05 3.3631155e-05 3.4502096e-05 -1.7144398e-05 -17.892349 0 Loop time of 1.60582 on 1 procs for 628 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 = -17.8922469138 -17.8923492548 -17.8923492548 Force two-norm initial, final = 0.0818815 2.82723e-07 Force max component initial, final = 0.0527335 1.46276e-07 Final line search alpha, max atom move = 1 1.46276e-07 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5049 | 1.5049 | 1.5049 | 0.0 | 93.72 Neigh | 0.018087 | 0.018087 | 0.018087 | 0.0 | 1.13 Comm | 0.01632 | 0.01632 | 0.01632 | 0.0 | 1.02 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.0008738 | 0.0008738 | 0.0008738 | 0.0 | 0.05 Other | | 0.06543 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 880545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880545 -17.891107 -17.891107 1.4388112 -12.071008 12.583066 3.8043756 -17.891107 0 880600 -17.891132 -17.891132 0.052496418 0.05755917 -0.056260752 0.15619084 -17.891132 0 880700 -17.891132 -17.891132 0.073096082 0.063861854 0.042294955 0.11313144 -17.891132 0 880800 -17.891132 -17.891132 -3.2959371e-05 0.023055697 -0.031885431 0.0087308557 -17.891132 0 880900 -17.891132 -17.891132 0.0044140122 0.0051771101 0.0039729153 0.0040920112 -17.891132 0 881000 -17.891132 -17.891132 -0.0044093023 -0.010040647 0.0022638283 -0.0054510885 -17.891132 0 881100 -17.891132 -17.891132 -0.00011360257 -0.00038150938 6.5539236e-05 -2.4837577e-05 -17.891132 0 881200 -17.891132 -17.891132 -9.4849788e-07 -1.3952582e-08 -3.7806533e-06 9.4911226e-07 -17.891132 0 881300 -17.891132 -17.891132 6.7257363e-07 6.8348052e-07 7.1305481e-07 6.2118554e-07 -17.891132 0 881400 -17.891132 -17.891132 -1.9265964e-07 -6.2290411e-08 -4.6153824e-08 -4.6953468e-07 -17.891132 0 881490 -17.891132 -17.891132 1.0970333e-07 1.1679206e-07 1.1578572e-07 9.6532214e-08 -17.891132 0 Loop time of 1.88323 on 1 procs for 945 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 = -17.8911070093 -17.8911323571 -17.8911323571 Force two-norm initial, final = 0.0757521 8.09301e-10 Force max component initial, final = 0.0533615 4.95441e-10 Final line search alpha, max atom move = 1 4.95441e-10 Iterations, force evaluations = 945 1885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7821 | 1.7821 | 1.7821 | 0.0 | 94.63 Neigh | 0.0028601 | 0.0028601 | 0.0028601 | 0.0 | 0.15 Comm | 0.023574 | 0.023574 | 0.023574 | 0.0 | 1.25 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.01 Modify | 0.0012648 | 0.0012648 | 0.0012648 | 0.0 | 0.07 Other | | 0.07319 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 881490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 881490 -17.88655 -17.88655 5.7384143 -10.014142 12.953285 14.2761 -17.88655 0 881500 -17.886668 -17.886668 -0.46351245 -0.92469837 -0.30940552 -0.15643348 -17.886668 0 881600 -17.886714 -17.886714 -0.14311355 -0.25304475 -0.01595275 -0.16034316 -17.886714 0 881700 -17.886715 -17.886715 -0.040253195 -0.017434916 -0.04807413 -0.055250538 -17.886715 0 881800 -17.886715 -17.886715 -0.016949054 -0.0087136442 -0.071367826 0.029234309 -17.886715 0 881900 -17.886715 -17.886715 0.0016762861 0.0028502782 0.004108869 -0.001930289 -17.886715 0 882000 -17.886715 -17.886715 0.0048561707 0.0025829739 0.012896431 -0.00091089256 -17.886715 0 882037 -17.886715 -17.886715 -0.00031386349 -0.00016277532 0.00037423276 -0.0011530479 -17.886715 0 Loop time of 1.19471 on 1 procs for 547 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 = -17.8865499384 -17.8867153563 -17.8867153563 Force two-norm initial, final = 0.092901 6.61227e-06 Force max component initial, final = 0.0605436 4.88979e-06 Final line search alpha, max atom move = 1 4.88979e-06 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1284 | 1.1284 | 1.1284 | 0.0 | 94.45 Neigh | 0.0088048 | 0.0088048 | 0.0088048 | 0.0 | 0.74 Comm | 0.014117 | 0.014117 | 0.014117 | 0.0 | 1.18 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.06 Other | | 0.04256 | | | 3.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 22 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 882037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882037 -17.880388 -17.880388 7.4273006 -9.3492829 12.113752 19.517433 -17.880388 0 882100 -17.880668 -17.880668 0.044505481 -0.0041017585 -0.0036176988 0.1412359 -17.880668 0 882200 -17.880678 -17.880678 0.048109251 0.051920063 0.045834714 0.046572975 -17.880678 0 882300 -17.880678 -17.880678 -0.003903639 -0.0087264422 -0.010781318 0.0077968428 -17.880678 0 882400 -17.880678 -17.880678 0.0041982263 0.0023287266 0.0023838183 0.0078821339 -17.880678 0 882500 -17.880678 -17.880678 0.00039645681 -0.00064790061 0.00049436482 0.0013429062 -17.880678 0 882600 -17.880678 -17.880678 2.6259408e-05 -2.6540772e-05 -0.00011840866 0.00022372766 -17.880678 0 882669 -17.880678 -17.880678 2.9813719e-07 -7.9971041e-07 -3.9747738e-07 2.0915993e-06 -17.880678 0 Loop time of 1.87847 on 1 procs for 632 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8803879792 -17.8806781601 -17.8806781601 Force two-norm initial, final = 0.106451 1.26699e-08 Force max component initial, final = 0.0827846 8.87117e-09 Final line search alpha, max atom move = 1 8.87117e-09 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7847 | 1.7847 | 1.7847 | 0.0 | 95.01 Neigh | 0.011449 | 0.011449 | 0.011449 | 0.0 | 0.61 Comm | 0.017129 | 0.017129 | 0.017129 | 0.0 | 0.91 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.01 Modify | 0.00082946 | 0.00082946 | 0.00082946 | 0.0 | 0.04 Other | | 0.06418 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 882669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882669 -17.874034 -17.874034 7.8364247 -7.5265465 10.47671 20.55911 -17.874034 0 882700 -17.874311 -17.874311 0.42134738 2.2717386 -0.2192039 -0.78849257 -17.874311 0 882800 -17.874346 -17.874346 0.095039349 0.029237778 0.1188625 0.13701777 -17.874346 0 882900 -17.874347 -17.874347 0.050028639 -0.016933677 0.025974442 0.14104515 -17.874347 0 883000 -17.874347 -17.874347 0.024183805 0.026397746 0.065266203 -0.019112534 -17.874347 0 883100 -17.874347 -17.874347 0.00097083006 0.00096708823 0.0020875751 -0.0001421732 -17.874347 0 883200 -17.874347 -17.874347 8.6389162e-05 -0.00049935918 8.8610372e-05 0.00066991629 -17.874347 0 883234 -17.874347 -17.874347 3.5725699e-05 -5.1281509e-05 -2.4721287e-05 0.00018317989 -17.874347 0 Loop time of 1.48424 on 1 procs for 565 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 = -17.8740337586 -17.8743468186 -17.8743468186 Force two-norm initial, final = 0.104371 9.73542e-07 Force max component initial, final = 0.087221 7.77091e-07 Final line search alpha, max atom move = 1 7.77091e-07 Iterations, force evaluations = 565 1127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4039 | 1.4039 | 1.4039 | 0.0 | 94.59 Neigh | 0.014599 | 0.014599 | 0.014599 | 0.0 | 0.98 Comm | 0.016242 | 0.016242 | 0.016242 | 0.0 | 1.09 Output | 0.00014758 | 0.00014758 | 0.00014758 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.05 Other | | 0.04856 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 883234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883234 -17.868354 -17.868354 7.0910071 -5.7513113 8.4364857 18.587847 -17.868354 0 883300 -17.868606 -17.868606 0.03325932 0.060658935 0.085815759 -0.046696735 -17.868606 0 883400 -17.868616 -17.868616 -0.00030082058 -0.00053873814 0.00018832917 -0.00055205278 -17.868616 0 883500 -17.868616 -17.868616 -0.00086278518 -0.0019365509 -0.00033442293 -0.00031738168 -17.868616 0 883600 -17.868616 -17.868616 0.0013132015 2.2068655e-05 0.0010690653 0.0028484704 -17.868616 0 883700 -17.868616 -17.868616 -5.8142357e-05 -7.3954538e-05 -3.3045488e-05 -6.7427045e-05 -17.868616 0 883761 -17.868616 -17.868616 9.7549145e-08 7.8556941e-08 -1.3743264e-07 3.5152313e-07 -17.868616 0 Loop time of 1.20214 on 1 procs for 527 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8683544123 -17.8686160002 -17.8686160002 Force two-norm initial, final = 0.0912816 3.90121e-09 Force max component initial, final = 0.0788755 1.49156e-09 Final line search alpha, max atom move = 1 1.49156e-09 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1099 | 1.1099 | 1.1099 | 0.0 | 92.33 Neigh | 0.032178 | 0.032178 | 0.032178 | 0.0 | 2.68 Comm | 0.015254 | 0.015254 | 0.015254 | 0.0 | 1.27 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00078177 | 0.00078177 | 0.00078177 | 0.0 | 0.07 Other | | 0.04393 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 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 : 883761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883761 -17.863873 -17.863873 5.6180738 -4.0619501 6.2225797 14.693592 -17.863873 0 883800 -17.864022 -17.864022 0.22467647 0.55800373 -0.013296682 0.12932235 -17.864022 0 883900 -17.864032 -17.864032 -0.014605473 -0.020116027 -0.01131379 -0.012386601 -17.864032 0 884000 -17.864032 -17.864032 -0.0025804202 -0.003196914 -0.0019000892 -0.0026442575 -17.864032 0 884100 -17.864032 -17.864032 -0.00046487125 -0.00091932353 0.000812057 -0.0012873472 -17.864032 0 884200 -17.864032 -17.864032 3.0882591e-07 -0.00026294831 -0.00032790585 0.00059178064 -17.864032 0 884300 -17.864032 -17.864032 1.4663259e-06 1.1255266e-05 6.158946e-06 -1.3015234e-05 -17.864032 0 884314 -17.864032 -17.864032 -5.0651676e-06 -3.5906745e-06 4.8127864e-07 -1.2086107e-05 -17.864032 0 Loop time of 1.24261 on 1 procs for 553 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 = -17.8638731625 -17.8640318153 -17.8640318153 Force two-norm initial, final = 0.0709109 5.83936e-08 Force max component initial, final = 0.0623655 5.12968e-08 Final line search alpha, max atom move = 1 5.12968e-08 Iterations, force evaluations = 553 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1679 | 1.1679 | 1.1679 | 0.0 | 93.99 Neigh | 0.012498 | 0.012498 | 0.012498 | 0.0 | 1.01 Comm | 0.015161 | 0.015161 | 0.015161 | 0.0 | 1.22 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.00071335 | 0.00071335 | 0.00071335 | 0.0 | 0.06 Other | | 0.04617 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 884314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884314 -17.860781 -17.860781 3.4423002 -3.1304811 3.6433137 9.8140681 -17.860781 0 884400 -17.860849 -17.860849 -0.32814509 -0.34058578 0.08583261 -0.72968209 -17.860849 0 884500 -17.860852 -17.860852 0.0015117659 0.052839944 -0.028430176 -0.01987447 -17.860852 0 884600 -17.860852 -17.860852 -0.020093979 -0.0054016809 -0.0022907051 -0.052589552 -17.860852 0 884700 -17.860852 -17.860852 0.00022671011 0.0060286397 -0.006603158 0.0012546486 -17.860852 0 884800 -17.860852 -17.860852 -0.017146329 -0.010531435 -0.015400613 -0.025506939 -17.860852 0 884900 -17.860852 -17.860852 0.00089280202 0.0013721798 0.00041582185 0.00089040443 -17.860852 0 885000 -17.860852 -17.860852 -0.00051716408 -0.00011465929 -0.0010120445 -0.00042478846 -17.860852 0 885018 -17.860852 -17.860852 -4.3350169e-06 1.1495258e-05 -1.6052765e-05 -8.4475429e-06 -17.860852 0 Loop time of 1.66547 on 1 procs for 704 steps with 116 atoms 91.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.860781283 -17.8608522956 -17.8608522956 Force two-norm initial, final = 0.0470616 6.59137e-07 Force max component initial, final = 0.0416618 1.34946e-07 Final line search alpha, max atom move = 0.5 6.74732e-08 Iterations, force evaluations = 704 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5776 | 1.5776 | 1.5776 | 0.0 | 94.73 Neigh | 0.0045769 | 0.0045769 | 0.0045769 | 0.0 | 0.27 Comm | 0.019845 | 0.019845 | 0.019845 | 0.0 | 1.19 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.06 Other | | 0.06215 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 885018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885018 -17.85926 -17.85926 1.4563688 -1.7271686 1.4766792 4.6195958 -17.85926 0 885100 -17.859276 -17.859276 -0.0034193608 0.0022060016 -0.0066479638 -0.0058161201 -17.859276 0 885200 -17.859276 -17.859276 -0.0091159876 0.0063247676 -0.0063379167 -0.027334814 -17.859276 0 885300 -17.859276 -17.859276 -0.000241305 -0.00081846448 0.0013399206 -0.0012453712 -17.859276 0 885374 -17.859276 -17.859276 5.3926352e-05 5.3859509e-05 5.4761254e-05 5.3158293e-05 -17.859276 0 Loop time of 0.794531 on 1 procs for 356 steps with 116 atoms 97.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8592602134 -17.8592759308 -17.8592759308 Force two-norm initial, final = 0.0221671 4.8471e-07 Force max component initial, final = 0.0196127 2.32501e-07 Final line search alpha, max atom move = 0.5 1.16251e-07 Iterations, force evaluations = 356 712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74921 | 0.74921 | 0.74921 | 0.0 | 94.30 Neigh | 0.003659 | 0.003659 | 0.003659 | 0.0 | 0.46 Comm | 0.009984 | 0.009984 | 0.009984 | 0.0 | 1.26 Output | 5.7459e-05 | 5.7459e-05 | 5.7459e-05 | 0.0 | 0.01 Modify | 0.00051284 | 0.00051284 | 0.00051284 | 0.0 | 0.06 Other | | 0.03111 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 885374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885374 -17.859298 -17.859298 -0.16044394 0.20369399 -0.15641905 -0.52860677 -17.859298 0 885400 -17.859298 -17.859298 -0.027010798 -0.025857552 -0.048508277 -0.0066665641 -17.859298 0 885500 -17.859298 -17.859298 -2.4941492e-05 -4.74618e-05 0.00017554965 -0.00020291233 -17.859298 0 885534 -17.859298 -17.859298 -2.0348453e-05 -2.3612272e-05 1.5593113e-05 -5.3026199e-05 -17.859298 0 Loop time of 0.363052 on 1 procs for 160 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 = -17.8592975429 -17.8592978066 -17.8592978066 Force two-norm initial, final = 0.00254543 2.76277e-07 Force max component initial, final = 0.00224433 2.25136e-07 Final line search alpha, max atom move = 1 2.25136e-07 Iterations, force evaluations = 160 320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34245 | 0.34245 | 0.34245 | 0.0 | 94.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052054 | 0.0052054 | 0.0052054 | 0.0 | 1.43 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00026488 | 0.00026488 | 0.00026488 | 0.0 | 0.07 Other | | 0.01509 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 885534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885534 -17.860896 -17.860896 -1.7260146 2.0956595 -1.7444975 -5.5292059 -17.860896 0 885600 -17.860918 -17.860918 -0.083883872 -0.044053996 -0.26050624 0.052908618 -17.860918 0 885700 -17.86092 -17.86092 0.1234727 0.013508003 0.10818302 0.24872708 -17.86092 0 885800 -17.86092 -17.86092 -0.089069872 -0.035560159 -0.12823759 -0.10341187 -17.86092 0 885900 -17.86092 -17.86092 0.085673497 0.040464639 0.13073635 0.085819501 -17.86092 0 886000 -17.86092 -17.86092 -0.0038646702 -0.0077767586 -0.0070263761 0.0032091241 -17.86092 0 886100 -17.86092 -17.86092 -0.0038807402 -0.0083613294 -0.0025552192 -0.00072567202 -17.86092 0 886200 -17.86092 -17.86092 -0.0031667686 -0.0026503069 -0.0045121243 -0.0023378745 -17.86092 0 886281 -17.86092 -17.86092 0.000154298 3.6852135e-05 0.00018359884 0.00024244303 -17.86092 0 Loop time of 1.52932 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 = -17.8608960827 -17.8609203851 -17.8609203851 Force two-norm initial, final = 0.0265718 1.56646e-06 Force max component initial, final = 0.0234755 1.02937e-06 Final line search alpha, max atom move = 1 1.02937e-06 Iterations, force evaluations = 747 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4454 | 1.4454 | 1.4454 | 0.0 | 94.51 Neigh | 0.0039022 | 0.0039022 | 0.0039022 | 0.0 | 0.26 Comm | 0.019601 | 0.019601 | 0.019601 | 0.0 | 1.28 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.06 Other | | 0.05937 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 886281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886281 -17.864053 -17.864053 -3.5530043 3.8439463 -4.2039544 -10.299005 -17.864053 0 886300 -17.864128 -17.864128 -0.10408499 -0.095202775 -0.1779255 -0.039126708 -17.864128 0 886400 -17.864141 -17.864141 0.03520782 0.10041484 0.10517573 -0.099967116 -17.864141 0 886500 -17.864141 -17.864141 -0.10934839 -0.11507058 -0.15552895 -0.057445663 -17.864141 0 886600 -17.864141 -17.864141 -0.014016577 0.0096591778 -0.038149352 -0.013559557 -17.864141 0 886700 -17.864142 -17.864142 -0.013983369 -0.028278862 -0.0049897276 -0.0086815187 -17.864142 0 886800 -17.864142 -17.864142 0.00097086412 -0.00042152036 0.00023672914 0.0030973836 -17.864142 0 886900 -17.864142 -17.864142 0.00043376932 0.00057042004 0.00081485357 -8.3965645e-05 -17.864142 0 887000 -17.864142 -17.864142 0.00023680872 0.00020414931 0.00019614139 0.00031013547 -17.864142 0 887063 -17.864142 -17.864142 0.00055508368 0.00060344268 0.00054535845 0.0005164499 -17.864142 0 Loop time of 1.58771 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.864053112 -17.8641415637 -17.8641415637 Force two-norm initial, final = 0.0506791 4.09533e-06 Force max component initial, final = 0.0437243 2.56144e-06 Final line search alpha, max atom move = 1 2.56144e-06 Iterations, force evaluations = 782 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4947 | 1.4947 | 1.4947 | 0.0 | 94.14 Neigh | 0.0058899 | 0.0058899 | 0.0058899 | 0.0 | 0.37 Comm | 0.021611 | 0.021611 | 0.021611 | 0.0 | 1.36 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.001092 | 0.001092 | 0.001092 | 0.0 | 0.07 Other | | 0.06427 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 887063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887063 -17.868732 -17.868732 -4.8092072 5.5256935 -6.2864004 -13.666915 -17.868732 0 887100 -17.868887 -17.868887 0.52952137 0.57102154 0.57407716 0.44346541 -17.868887 0 887200 -17.868893 -17.868893 -0.027390638 -0.075597122 -0.1316431 0.12506831 -17.868893 0 887300 -17.868893 -17.868893 -0.008774204 0.075079115 -0.022805471 -0.078596256 -17.868893 0 887400 -17.868893 -17.868893 -0.01225102 0.025380487 -0.00071559806 -0.061417948 -17.868893 0 887500 -17.868894 -17.868894 2.9956261e-05 0.00029325856 0.00018210869 -0.00038549847 -17.868894 0 887600 -17.868894 -17.868894 6.2529004e-06 5.272242e-06 -0.00020876443 0.00022225089 -17.868894 0 887641 -17.868894 -17.868894 -5.2552366e-06 3.8701589e-05 -1.3312868e-05 -4.1154432e-05 -17.868894 0 Loop time of 1.30807 on 1 procs for 578 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 = -17.8687320145 -17.8688938218 -17.8688938218 Force two-norm initial, final = 0.069042 2.57463e-07 Force max component initial, final = 0.0580148 1.74704e-07 Final line search alpha, max atom move = 1 1.74704e-07 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2207 | 1.2207 | 1.2207 | 0.0 | 93.32 Neigh | 0.0070748 | 0.0070748 | 0.0070748 | 0.0 | 0.54 Comm | 0.016484 | 0.016484 | 0.016484 | 0.0 | 1.26 Output | 0.014728 | 0.014728 | 0.014728 | 0.0 | 1.13 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.06 Other | | 0.04826 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 887641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887641 -17.87445 -17.87445 -6.6792928 5.6259816 -8.042269 -17.621591 -17.87445 0 887700 -17.874696 -17.874696 -0.28223514 0.54229642 -0.73891473 -0.6500871 -17.874696 0 887800 -17.874701 -17.874701 -0.070867315 -0.24466389 -0.1951261 0.22718804 -17.874701 0 887900 -17.874703 -17.874703 -0.066617664 -0.28417598 0.19186396 -0.10754098 -17.874703 0 888000 -17.874704 -17.874704 0.080703903 0.015409845 0.069114402 0.15758746 -17.874704 0 888100 -17.874704 -17.874704 -0.01351891 -0.023930358 -0.0084727082 -0.0081536626 -17.874704 0 888200 -17.874704 -17.874704 -0.0015604508 0.00013935692 -0.0037908574 -0.0010298518 -17.874704 0 888300 -17.874704 -17.874704 -0.00013400924 4.32993e-05 -8.5030142e-05 -0.00036029686 -17.874704 0 888400 -17.874704 -17.874704 1.3708014e-06 -2.5331836e-05 1.7944527e-05 1.1499713e-05 -17.874704 0 888500 -17.874704 -17.874704 -1.3807886e-06 -2.0182954e-05 3.3228398e-05 -1.7187809e-05 -17.874704 0 888531 -17.874704 -17.874704 -6.6626113e-07 -1.3864959e-06 5.587487e-07 -1.1710362e-06 -17.874704 0 Loop time of 2.21042 on 1 procs for 890 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 = -17.8744496141 -17.8747044943 -17.8747044943 Force two-norm initial, final = 0.0868203 8.07215e-09 Force max component initial, final = 0.0747906 5.88275e-09 Final line search alpha, max atom move = 1 5.88275e-09 Iterations, force evaluations = 890 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0649 | 2.0649 | 2.0649 | 0.0 | 93.42 Neigh | 0.02519 | 0.02519 | 0.02519 | 0.0 | 1.14 Comm | 0.038344 | 0.038344 | 0.038344 | 0.0 | 1.73 Output | 0.00020361 | 0.00020361 | 0.00020361 | 0.0 | 0.01 Modify | 0.0012043 | 0.0012043 | 0.0012043 | 0.0 | 0.05 Other | | 0.08058 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 888531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888531 -17.880703 -17.880703 -7.880234 5.9128844 -9.7597106 -19.793876 -17.880703 0 888600 -17.881004 -17.881004 -0.49448249 0.075885211 -0.67567521 -0.88365748 -17.881004 0 888700 -17.881013 -17.881013 0.0061511072 0.013269087 0.009235364 -0.0040511291 -17.881013 0 888800 -17.881013 -17.881013 -0.025873778 -0.032874248 -0.034862379 -0.0098847059 -17.881013 0 888900 -17.881013 -17.881013 0.0012612125 0.0027938793 0.0020579228 -0.0010681645 -17.881013 0 889000 -17.881013 -17.881013 0.00098364419 0.00069569235 0.0011491389 0.0011061013 -17.881013 0 889100 -17.881013 -17.881013 0.0041531591 0.0042507295 0.0035140251 0.0046947228 -17.881013 0 889200 -17.881013 -17.881013 0.00012858831 -0.00084741098 0.00038112847 0.00085204746 -17.881013 0 889234 -17.881013 -17.881013 1.347956e-05 -2.554543e-05 5.1057656e-05 1.4926453e-05 -17.881013 0 Loop time of 1.45218 on 1 procs for 703 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 = -17.8807025356 -17.8810132066 -17.8810132066 Force two-norm initial, final = 0.098214 3.68175e-07 Force max component initial, final = 0.0839926 2.16625e-07 Final line search alpha, max atom move = 1 2.16625e-07 Iterations, force evaluations = 703 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3617 | 1.3617 | 1.3617 | 0.0 | 93.77 Neigh | 0.014297 | 0.014297 | 0.014297 | 0.0 | 0.98 Comm | 0.019623 | 0.019623 | 0.019623 | 0.0 | 1.35 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.01 Modify | 0.00092459 | 0.00092459 | 0.00092459 | 0.0 | 0.06 Other | | 0.05542 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 36 Dangerous builds = 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 : 889234 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889234 -17.886513 -17.886513 -6.4874442 8.8897426 -11.221513 -17.130562 -17.886513 0 889300 -17.886753 -17.886753 0.087925509 0.33077135 0.33874455 -0.40573937 -17.886753 0 889400 -17.886764 -17.886764 0.062824806 0.12515574 0.08654903 -0.023230349 -17.886764 0 889500 -17.886764 -17.886764 0.011670449 -0.048085615 -0.020585158 0.10368212 -17.886764 0 889600 -17.886764 -17.886764 -0.018879972 -0.015400123 -0.015506038 -0.025733754 -17.886764 0 889700 -17.886764 -17.886764 -0.00024619095 -0.00045146089 -0.00035523198 6.8120017e-05 -17.886764 0 889800 -17.886764 -17.886764 4.7801448e-05 -7.8885103e-05 -1.0160143e-05 0.00023244959 -17.886764 0 889900 -17.886764 -17.886764 9.8240068e-05 0.00010247607 9.5926527e-05 9.6317603e-05 -17.886764 0 889931 -17.886764 -17.886764 1.0968409e-05 -9.9400806e-06 -9.1704184e-06 5.2015726e-05 -17.886764 0 Loop time of 1.34464 on 1 procs for 697 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.886513093 -17.886763953 -17.886763953 Force two-norm initial, final = 0.0957724 2.32333e-07 Force max component initial, final = 0.0726736 2.20681e-07 Final line search alpha, max atom move = 1 2.20681e-07 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 93.99 Neigh | 0.010085 | 0.010085 | 0.010085 | 0.0 | 0.75 Comm | 0.017189 | 0.017189 | 0.017189 | 0.0 | 1.28 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.00085258 | 0.00085258 | 0.00085258 | 0.0 | 0.06 Other | | 0.05251 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 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 : 889931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889931 -17.89041 -17.89041 -4.649944 9.6127354 -12.109922 -11.452645 -17.89041 0 890000 -17.890525 -17.890525 -0.018120394 0.28952275 -0.42020486 0.076320929 -17.890525 0 890100 -17.890528 -17.890528 0.40786351 0.3865474 0.42920229 0.40784084 -17.890528 0 890200 -17.890529 -17.890529 -0.040858787 -0.01262176 0.020179813 -0.13013442 -17.890529 0 890300 -17.890529 -17.890529 0.010373024 0.0087389941 0.0081791106 0.014200967 -17.890529 0 890400 -17.890529 -17.890529 -0.0053904263 -0.0067985151 -0.0051662789 -0.0042064849 -17.890529 0 890500 -17.890529 -17.890529 0.00086152218 0.0001838676 0.00021617914 0.0021845198 -17.890529 0 890600 -17.890529 -17.890529 -0.00048733802 -0.00037130466 3.3182541e-05 -0.0011238919 -17.890529 0 890643 -17.890529 -17.890529 1.8899446e-06 9.3291113e-07 2.230913e-07 4.5138312e-06 -17.890529 0 Loop time of 2.71851 on 1 procs for 712 steps with 116 atoms 53.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8904099911 -17.8905287075 -17.8905287075 Force two-norm initial, final = 0.0821709 3.21128e-07 Force max component initial, final = 0.0513643 8.3998e-08 Final line search alpha, max atom move = 0.5 4.1999e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5372 | 2.5372 | 2.5372 | 0.0 | 93.33 Neigh | 0.0088992 | 0.0088992 | 0.0088992 | 0.0 | 0.33 Comm | 0.086745 | 0.086745 | 0.086745 | 0.0 | 3.19 Output | 0.00015831 | 0.00015831 | 0.00015831 | 0.0 | 0.01 Modify | 0.0010552 | 0.0010552 | 0.0010552 | 0.0 | 0.04 Other | | 0.08441 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 23 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890643 -17.890679 -17.890679 -0.17205081 12.07156 -12.127012 -0.46070023 -17.890679 0 890700 -17.890693 -17.890693 0.0082836568 0.0032356344 0.023261481 -0.0016461453 -17.890693 0 890800 -17.890693 -17.890693 0.0016600632 0.0016192266 0.0046828451 -0.0013218822 -17.890693 0 890900 -17.890693 -17.890693 0.00043675173 -0.00025856698 0.0011095823 0.00045923985 -17.890693 0 890962 -17.890693 -17.890693 0.00036122037 0.00019991172 0.00096847243 -8.4723056e-05 -17.890693 0 Loop time of 0.662258 on 1 procs for 319 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 = -17.8906789801 -17.8906929523 -17.8906929523 Force two-norm initial, final = 0.072594 4.46227e-06 Force max component initial, final = 0.0514298 4.1083e-06 Final line search alpha, max atom move = 1 4.1083e-06 Iterations, force evaluations = 319 637 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62809 | 0.62809 | 0.62809 | 0.0 | 94.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0080166 | 0.0080166 | 0.0080166 | 0.0 | 1.21 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.05 Other | | 0.02572 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890962 -17.885814 -17.885814 6.0049918 13.083787 -10.299477 15.230666 -17.885814 0 891000 -17.885991 -17.885991 -0.59540499 -0.60868587 -0.12341572 -1.0541134 -17.885991 0 891100 -17.886001 -17.886001 0.10565094 0.074019207 0.1234163 0.11951731 -17.886001 0 891200 -17.886001 -17.886001 0.35514464 0.47730023 0.19893061 0.38920309 -17.886001 0 891300 -17.886002 -17.886002 -0.0063133937 0.016112023 -0.042683521 0.0076313169 -17.886002 0 891400 -17.886002 -17.886002 -0.014313705 0.051463014 -0.041715258 -0.05268887 -17.886002 0 891500 -17.886002 -17.886002 -0.010115001 -0.023805014 0.012598802 -0.019138791 -17.886002 0 891600 -17.886002 -17.886002 -0.00029872994 -0.0038020447 0.0032242361 -0.0003183812 -17.886002 0 891700 -17.886002 -17.886002 0.00043506664 -0.0016891373 0.0014638062 0.001530531 -17.886002 0 891800 -17.886002 -17.886002 7.5761367e-06 2.7971317e-05 -3.1408183e-05 2.6165277e-05 -17.886002 0 891823 -17.886002 -17.886002 -3.2258716e-05 -2.1545546e-05 -6.944364e-06 -6.8286239e-05 -17.886002 0 Loop time of 1.82526 on 1 procs for 861 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 = -17.8858140315 -17.886001955 -17.886001955 Force two-norm initial, final = 0.0965537 3.19598e-07 Force max component initial, final = 0.0645919 2.89583e-07 Final line search alpha, max atom move = 1 2.89583e-07 Iterations, force evaluations = 861 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7187 | 1.7187 | 1.7187 | 0.0 | 94.16 Neigh | 0.0079427 | 0.0079427 | 0.0079427 | 0.0 | 0.44 Comm | 0.023552 | 0.023552 | 0.023552 | 0.0 | 1.29 Output | 0.00024724 | 0.00024724 | 0.00024724 | 0.0 | 0.01 Modify | 0.0012145 | 0.0012145 | 0.0012145 | 0.0 | 0.07 Other | | 0.07359 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891823 -17.87565 -17.87565 12.327711 12.547161 -8.2940831 32.730054 -17.87565 0 891900 -17.876404 -17.876404 0.068028526 0.15933687 0.17332036 -0.12857166 -17.876404 0 892000 -17.876424 -17.876424 0.15816952 0.11124648 0.14292302 0.22033906 -17.876424 0 892100 -17.876424 -17.876424 -0.012730906 -0.068102434 0.0075293025 0.022380412 -17.876424 0 892200 -17.876424 -17.876424 -1.9668152e-05 0.00099270305 -0.0023453179 0.0012936104 -17.876424 0 892300 -17.876424 -17.876424 -0.00026245005 -0.00029249268 -0.00031407057 -0.00018078689 -17.876424 0 892307 -17.876424 -17.876424 -0.00037352163 -3.5206732e-05 -2.0678505e-05 -0.0010646796 -17.876424 0 Loop time of 1.05743 on 1 procs for 484 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 = -17.875650252 -17.8764242281 -17.8764242281 Force two-norm initial, final = 0.155216 4.54686e-06 Force max component initial, final = 0.138828 4.51553e-06 Final line search alpha, max atom move = 1 4.51553e-06 Iterations, force evaluations = 484 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97756 | 0.97756 | 0.97756 | 0.0 | 92.45 Neigh | 0.022497 | 0.022497 | 0.022497 | 0.0 | 2.13 Comm | 0.014953 | 0.014953 | 0.014953 | 0.0 | 1.41 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.07 Other | | 0.04157 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 892307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892307 -17.861612 -17.861612 17.925448 11.573599 -6.5730613 48.775805 -17.861612 0 892400 -17.863151 -17.863151 -0.11448973 -0.028694911 -0.13015551 -0.18461875 -17.863151 0 892500 -17.863183 -17.863183 -0.13118302 -0.020156223 -0.21483849 -0.15855434 -17.863183 0 892600 -17.863183 -17.863183 -0.0014433147 -0.0010319401 -0.001675003 -0.0016230011 -17.863183 0 892700 -17.863183 -17.863183 0.0010562345 0.00077237514 0.0016395058 0.00075682247 -17.863183 0 892737 -17.863183 -17.863183 0.0001304841 0.00017135609 0.00029962117 -7.9524962e-05 -17.863183 0 Loop time of 0.988418 on 1 procs for 430 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 = -17.8616116984 -17.8631834037 -17.8631834037 Force two-norm initial, final = 0.218171 1.66605e-06 Force max component initial, final = 0.206958 1.27208e-06 Final line search alpha, max atom move = 1 1.27208e-06 Iterations, force evaluations = 430 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9083 | 0.9083 | 0.9083 | 0.0 | 91.89 Neigh | 0.029191 | 0.029191 | 0.029191 | 0.0 | 2.95 Comm | 0.013802 | 0.013802 | 0.013802 | 0.0 | 1.40 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.01 Modify | 0.00057101 | 0.00057101 | 0.00057101 | 0.0 | 0.06 Other | | 0.03646 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 892737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892737 -17.845957 -17.845957 20.167712 7.4505878 -4.3065423 57.35909 -17.845957 0 892800 -17.84801 -17.84801 0.3973904 0.082157602 0.62984716 0.48016644 -17.84801 0 892900 -17.848055 -17.848055 0.53321238 0.48986513 0.69399764 0.41577437 -17.848055 0 893000 -17.848058 -17.848058 -0.42064042 -0.30763489 -0.29467882 -0.65960756 -17.848058 0 893100 -17.848061 -17.848061 0.09449118 0.09313597 0.0954373 0.09490027 -17.848061 0 893200 -17.848062 -17.848062 0.0053836577 0.043583642 0.051226147 -0.078658816 -17.848062 0 893300 -17.848063 -17.848063 0.00016557233 0.0016663332 -0.00139388 0.00022426386 -17.848063 0 893400 -17.848063 -17.848063 0.00019154324 0.0001144063 0.00014119208 0.00031903134 -17.848063 0 893463 -17.848063 -17.848063 -3.9729051e-07 -1.1127834e-05 8.630293e-06 1.3056695e-06 -17.848063 0 Loop time of 2.08937 on 1 procs for 726 steps with 116 atoms 69.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8459567366 -17.8480625025 -17.8480625025 Force two-norm initial, final = 0.250622 2.78849e-07 Force max component initial, final = 0.243497 4.72716e-08 Final line search alpha, max atom move = 0.5 2.36358e-08 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9287 | 1.9287 | 1.9287 | 0.0 | 92.31 Neigh | 0.036916 | 0.036916 | 0.036916 | 0.0 | 1.77 Comm | 0.051988 | 0.051988 | 0.051988 | 0.0 | 2.49 Output | 0.00018167 | 0.00018167 | 0.00018167 | 0.0 | 0.01 Modify | 0.00104 | 0.00104 | 0.00104 | 0.0 | 0.05 Other | | 0.07056 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 71 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 : 893463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893463 -17.830367 -17.830367 21.717905 4.9666553 -1.8162111 62.003271 -17.830367 0 893500 -17.832524 -17.832524 -3.19559 0.18187345 -8.0256615 -1.7429819 -17.832524 0 893600 -17.832702 -17.832702 0.025143718 -0.0055928864 0.068794422 0.012229619 -17.832702 0 893700 -17.832704 -17.832704 -0.076648462 -0.08073053 -0.14311144 -0.006103411 -17.832704 0 893800 -17.832704 -17.832704 0.00035203332 0.012979102 -0.0048881802 -0.0070348214 -17.832704 0 893900 -17.832704 -17.832704 -0.00024948208 -0.00073383229 1.5599606e-05 -3.0213544e-05 -17.832704 0 893943 -17.832704 -17.832704 0.00021076084 3.6966561e-05 0.0002474068 0.00034790917 -17.832704 0 Loop time of 0.954462 on 1 procs for 480 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.830366913 -17.8327038817 -17.8327038817 Force two-norm initial, final = 0.268842 1.89514e-06 Force max component initial, final = 0.26337 1.47769e-06 Final line search alpha, max atom move = 1 1.47769e-06 Iterations, force evaluations = 480 959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87464 | 0.87464 | 0.87464 | 0.0 | 91.64 Neigh | 0.029489 | 0.029489 | 0.029489 | 0.0 | 3.09 Comm | 0.013698 | 0.013698 | 0.013698 | 0.0 | 1.44 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00056434 | 0.00056434 | 0.00056434 | 0.0 | 0.06 Other | | 0.03597 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 77 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 : 893943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893943 -17.815954 -17.815954 18.651732 -0.35970608 -2.2319224 58.546824 -17.815954 0 894000 -17.818005 -17.818005 -1.1576043 -0.26332635 -1.118726 -2.0907606 -17.818005 0 894100 -17.818079 -17.818079 -0.15842927 -0.22852622 -0.50085451 0.25409293 -17.818079 0 894200 -17.818085 -17.818085 0.019785875 0.013341717 0.049208362 -0.0031924539 -17.818085 0 894300 -17.818085 -17.818085 -0.083734177 -0.22085484 0.15712116 -0.18746884 -17.818085 0 894400 -17.818085 -17.818085 0.037147179 0.019371851 -0.0049268279 0.096996513 -17.818085 0 894500 -17.818085 -17.818085 -0.020653819 -0.047333613 -0.030302616 0.015674773 -17.818085 0 894600 -17.818085 -17.818085 -0.0099407798 -0.0049314447 -0.0063293972 -0.018561498 -17.818085 0 894700 -17.818085 -17.818085 0.00018441757 0.00025625339 0.00018195793 0.00011504138 -17.818085 0 894701 -17.818085 -17.818085 -0.00010109026 -0.00016325301 6.2483221e-05 -0.000202501 -17.818085 0 Loop time of 1.93803 on 1 procs for 758 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 = -17.8159540701 -17.8180853979 -17.8180853979 Force two-norm initial, final = 0.253378 1.50519e-06 Force max component initial, final = 0.248849 8.60654e-07 Final line search alpha, max atom move = 1 8.60654e-07 Iterations, force evaluations = 758 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7385 | 1.7385 | 1.7385 | 0.0 | 89.70 Neigh | 0.083471 | 0.083471 | 0.083471 | 0.0 | 4.31 Comm | 0.022424 | 0.022424 | 0.022424 | 0.0 | 1.16 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.06 Other | | 0.09235 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 894701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894701 -17.803143 -17.803143 17.271036 -0.45603194 -1.6588635 53.928005 -17.803143 0 894800 -17.804921 -17.804921 -0.66058435 -0.52975757 -1.4870682 0.035072707 -17.804921 0 894900 -17.804955 -17.804955 -0.18893909 0.078155979 -0.39770661 -0.24726664 -17.804955 0 895000 -17.804957 -17.804957 0.10954123 0.17531083 0.21070679 -0.05739393 -17.804957 0 895100 -17.804958 -17.804958 -0.18024415 -0.22367298 -0.20091516 -0.1161443 -17.804958 0 895200 -17.804959 -17.804959 0.041650753 0.05887675 0.055546793 0.010528717 -17.804959 0 895300 -17.804959 -17.804959 -0.0063317835 -0.0096698296 -0.012547842 0.0032223214 -17.804959 0 895400 -17.804959 -17.804959 0.0013832931 0.0052264382 0.0046460156 -0.0057225746 -17.804959 0 895500 -17.804959 -17.804959 -2.5305954e-05 0.00049243524 -0.0030885129 0.0025201598 -17.804959 0 895600 -17.804959 -17.804959 -0.00096526777 -0.001611818 0.0010293593 -0.0023133447 -17.804959 0 895700 -17.804959 -17.804959 -0.003103731 -0.002569212 -0.0050457297 -0.0016962514 -17.804959 0 895800 -17.804959 -17.804959 0.00014493274 9.8042227e-05 0.00016309966 0.00017365632 -17.804959 0 895900 -17.804959 -17.804959 -0.00028580765 -0.00016994325 -0.00025928977 -0.00042818992 -17.804959 0 896000 -17.804959 -17.804959 4.643881e-05 2.5454433e-05 1.1044907e-05 0.00010281709 -17.804959 0 896100 -17.804959 -17.804959 -2.0515806e-05 -1.0290392e-05 1.4318123e-05 -6.5575148e-05 -17.804959 0 896200 -17.804959 -17.804959 -2.1345347e-07 8.4058223e-08 -6.0701958e-07 -1.1739906e-07 -17.804959 0 896300 -17.804959 -17.804959 1.1381118e-06 1.881606e-06 9.4652346e-07 5.862061e-07 -17.804959 0 896304 -17.804959 -17.804959 2.2494018e-08 1.1029471e-07 1.4792214e-07 -1.9073479e-07 -17.804959 0 Loop time of 3.96753 on 1 procs for 1603 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 = -17.8031430794 -17.8049585453 -17.8049585453 Force two-norm initial, final = 0.23347 1.31814e-09 Force max component initial, final = 0.22936 8.11178e-10 Final line search alpha, max atom move = 1 8.11178e-10 Iterations, force evaluations = 1603 3200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.7008 | 3.7008 | 3.7008 | 0.0 | 93.28 Neigh | 0.026568 | 0.026568 | 0.026568 | 0.0 | 0.67 Comm | 0.043797 | 0.043797 | 0.043797 | 0.0 | 1.10 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.01 Modify | 0.0021646 | 0.0021646 | 0.0021646 | 0.0 | 0.05 Other | | 0.1938 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 896304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896304 -17.791963 -17.791963 15.54546 -1.9094406 -0.79298227 49.338803 -17.791963 0 896400 -17.793411 -17.793411 1.1531505 0.0010248968 0.86411132 2.5943153 -17.793411 0 896500 -17.793435 -17.793435 -0.10548508 -0.40066703 0.17702133 -0.092809546 -17.793435 0 896600 -17.79344 -17.79344 0.037570636 0.30077515 -0.28478999 0.09672675 -17.79344 0 896700 -17.793447 -17.793447 -0.15320057 -0.22370508 -0.22449819 -0.011398432 -17.793447 0 896800 -17.793447 -17.793447 -0.010751916 0.021182661 -0.0074901317 -0.045948278 -17.793447 0 896900 -17.793447 -17.793447 0.00049404005 0.00079594083 0.00051527926 0.00017090006 -17.793447 0 897000 -17.793447 -17.793447 0.00011386583 1.3000002e-05 0.00011688134 0.00021171615 -17.793447 0 897010 -17.793447 -17.793447 -1.1838908e-07 -1.4143759e-07 -7.441572e-08 -1.3931392e-07 -17.793447 0 Loop time of 1.99003 on 1 procs for 706 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7919629933 -17.7934469206 -17.7934469206 Force two-norm initial, final = 0.213604 2.81335e-08 Force max component initial, final = 0.209966 8.24955e-09 Final line search alpha, max atom move = 0.5 4.12478e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8194 | 1.8194 | 1.8194 | 0.0 | 91.43 Neigh | 0.030982 | 0.030982 | 0.030982 | 0.0 | 1.56 Comm | 0.04635 | 0.04635 | 0.04635 | 0.0 | 2.33 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.0010278 | 0.0010278 | 0.0010278 | 0.0 | 0.05 Other | | 0.09211 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 77 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897010 -17.793886 -17.793886 -0.55959049 -0.13063234 0.21173314 -1.7598723 -17.793886 0 897100 -17.793888 -17.793888 -0.031646778 -0.060695638 -0.054022273 0.019777577 -17.793888 0 897200 -17.793888 -17.793888 -0.0031407528 -0.0052969058 0.00027971823 -0.0044050707 -17.793888 0 897300 -17.793888 -17.793888 -0.0049339433 -0.0031655529 -0.0084151334 -0.0032211436 -17.793888 0 897400 -17.793888 -17.793888 0.0009258624 -0.0004929587 0.0008930895 0.0023774564 -17.793888 0 897451 -17.793888 -17.793888 -1.2311463e-05 0.00017199111 -0.00019501704 -1.3908456e-05 -17.793888 0 Loop time of 1.17933 on 1 procs for 441 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 = -17.7938861401 -17.7938882797 -17.7938882797 Force two-norm initial, final = 0.00768316 1.52337e-06 Force max component initial, final = 0.00749334 8.30341e-07 Final line search alpha, max atom move = 1 8.30341e-07 Iterations, force evaluations = 441 881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1293 | 1.1293 | 1.1293 | 0.0 | 95.76 Neigh | 0.00091624 | 0.00091624 | 0.00091624 | 0.0 | 0.08 Comm | 0.011827 | 0.011827 | 0.011827 | 0.0 | 1.00 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.05 Other | | 0.03654 | | | 3.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897451 -17.782816 -17.782816 14.083144 -1.8110929 -0.13863419 44.199158 -17.782816 0 897500 -17.783939 -17.783939 1.0181159 -2.0470116 -0.62178527 5.7231444 -17.783939 0 897600 -17.783985 -17.783985 -0.35313135 0.47961792 0.035114355 -1.5741263 -17.783985 0 897700 -17.783985 -17.783985 -0.029168635 -0.022577468 -0.015963142 -0.048965295 -17.783985 0 897800 -17.783986 -17.783986 -0.057703879 -0.073699405 -0.058575173 -0.040837057 -17.783986 0 897900 -17.783986 -17.783986 -0.0016933272 -0.0011507632 -0.0050107022 0.0010814837 -17.783986 0 898000 -17.783986 -17.783986 -0.00071538798 -0.0040896262 -0.00062029571 0.002563758 -17.783986 0 898100 -17.783986 -17.783986 -0.00039131561 -0.00031263598 0.0012123498 -0.0020736607 -17.783986 0 898200 -17.783986 -17.783986 -0.00037655664 0.0022491306 0.00099240488 -0.0043712054 -17.783986 0 898300 -17.783986 -17.783986 -4.3991727e-05 -3.7226298e-05 -4.2272306e-05 -5.2476576e-05 -17.783986 0 898334 -17.783986 -17.783986 0.00016416893 0.0001649438 0.00013033527 0.00019722771 -17.783986 0 Loop time of 1.71342 on 1 procs for 883 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 = -17.7828156139 -17.7839856474 -17.7839856474 Force two-norm initial, final = 0.191267 1.22889e-06 Force max component initial, final = 0.188191 8.39747e-07 Final line search alpha, max atom move = 1 8.39747e-07 Iterations, force evaluations = 883 1763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6063 | 1.6063 | 1.6063 | 0.0 | 93.75 Neigh | 0.019919 | 0.019919 | 0.019919 | 0.0 | 1.16 Comm | 0.021433 | 0.021433 | 0.021433 | 0.0 | 1.25 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.00086904 | 0.00086904 | 0.00086904 | 0.0 | 0.05 Other | | 0.06471 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 898334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898334 -17.774794 -17.774794 11.858092 -2.0810117 -0.01294444 37.668233 -17.774794 0 898400 -17.775623 -17.775623 0.18750608 -0.60148273 0.64588136 0.51811961 -17.775623 0 898500 -17.775651 -17.775651 0.010559994 0.029101842 -0.0019152797 0.0044934195 -17.775651 0 898600 -17.775651 -17.775651 0.0007271069 -0.00066420485 -0.0062906406 0.0091361662 -17.775651 0 898700 -17.775651 -17.775651 -0.0039112797 -0.010972266 0.0038854029 -0.0046469756 -17.775651 0 898800 -17.775651 -17.775651 -9.1085219e-05 1.2044137e-05 -0.00028393624 -1.3635569e-06 -17.775651 0 898900 -17.775651 -17.775651 -8.2923944e-05 -0.00029704575 7.6298254e-05 -2.802434e-05 -17.775651 0 899000 -17.775651 -17.775651 -4.5753645e-06 -1.3587059e-06 -7.3240261e-06 -5.0433614e-06 -17.775651 0 899032 -17.775651 -17.775651 -1.7360513e-06 -4.5443694e-06 1.0597762e-06 -1.7235606e-06 -17.775651 0 Loop time of 2.46198 on 1 procs for 698 steps with 116 atoms 58.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7747943803 -17.7756512464 -17.7756512464 Force two-norm initial, final = 0.163132 2.12969e-08 Force max component initial, final = 0.160464 1.93682e-08 Final line search alpha, max atom move = 1 1.93682e-08 Iterations, force evaluations = 698 1395 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3408 | 2.3408 | 2.3408 | 0.0 | 95.08 Neigh | 0.018201 | 0.018201 | 0.018201 | 0.0 | 0.74 Comm | 0.01951 | 0.01951 | 0.01951 | 0.0 | 0.79 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00094128 | 0.00094128 | 0.00094128 | 0.0 | 0.04 Other | | 0.08236 | | | 3.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 899032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899032 -17.768219 -17.768219 9.7162321 -2.0684476 0.043244888 31.173899 -17.768219 0 899100 -17.768795 -17.768795 0.25690658 0.28895709 0.13449243 0.34727022 -17.768795 0 899200 -17.768809 -17.768809 -0.19396704 -0.089979887 -0.20530465 -0.28661657 -17.768809 0 899300 -17.76881 -17.76881 -0.08981133 0.1150127 -0.17345978 -0.2109869 -17.76881 0 899400 -17.768813 -17.768813 0.18940498 0.16836313 -0.0052650165 0.40511682 -17.768813 0 899500 -17.768813 -17.768813 -0.014179741 -0.013050233 -0.021720055 -0.007768937 -17.768813 0 899600 -17.768813 -17.768813 0.003083527 0.006537132 0.0042460515 -0.0015326026 -17.768813 0 899700 -17.768813 -17.768813 0.0011773648 -0.00026840466 -0.00042245528 0.0042229543 -17.768813 0 899800 -17.768813 -17.768813 0.00019848791 5.287998e-05 1.1938978e-05 0.00053064477 -17.768813 0 899884 -17.768813 -17.768813 1.7965775e-05 2.8236978e-06 2.3270423e-05 2.7803204e-05 -17.768813 0 Loop time of 2.927 on 1 procs for 852 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7682194989 -17.7688130365 -17.7688130365 Force two-norm initial, final = 0.135112 1.69962e-07 Force max component initial, final = 0.132857 1.18492e-07 Final line search alpha, max atom move = 1 1.18492e-07 Iterations, force evaluations = 852 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7068 | 2.7068 | 2.7068 | 0.0 | 92.48 Neigh | 0.043691 | 0.043691 | 0.043691 | 0.0 | 1.49 Comm | 0.067244 | 0.067244 | 0.067244 | 0.0 | 2.30 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.04 Other | | 0.1079 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 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 : 899884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899884 -17.763003 -17.763003 7.6875903 -1.8589573 0.059423794 24.862304 -17.763003 0 899900 -17.763322 -17.763322 4.2962312 -0.26873022 6.6900513 6.4673726 -17.763322 0 900000 -17.763385 -17.763385 -0.081546053 -0.083772385 -0.052457901 -0.10840787 -17.763385 0 900100 -17.763386 -17.763386 -0.0044547328 0.016937948 -0.032290609 0.0019884625 -17.763386 0 900200 -17.763386 -17.763386 0.0084545332 0.016969733 -0.0052200484 0.013613915 -17.763386 0 900300 -17.763386 -17.763386 0.00076886025 0.00052559484 0.0010338346 0.00074715131 -17.763386 0 900400 -17.763386 -17.763386 0.000197387 0.00031613607 0.00091686989 -0.00064084496 -17.763386 0 900500 -17.763386 -17.763386 -0.00016304366 -0.00066475192 0.00052076852 -0.00034514759 -17.763386 0 900519 -17.763386 -17.763386 -0.00048436792 -0.00030569979 -0.00077907972 -0.00036832426 -17.763386 0 Loop time of 2.24846 on 1 procs for 635 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 = -17.7630030475 -17.7633856546 -17.7633856546 Force two-norm initial, final = 0.107831 4.22397e-06 Force max component initial, final = 0.105998 3.32244e-06 Final line search alpha, max atom move = 1 3.32244e-06 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0546 | 2.0546 | 2.0546 | 0.0 | 91.38 Neigh | 0.064855 | 0.064855 | 0.064855 | 0.0 | 2.88 Comm | 0.033523 | 0.033523 | 0.033523 | 0.0 | 1.49 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.04 Other | | 0.09448 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 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 : 900519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900519 -17.759066 -17.759066 5.774199 -1.5185773 0.051999172 18.789175 -17.759066 0 900600 -17.759286 -17.759286 0.041734977 0.54776864 -0.6046969 0.18213319 -17.759286 0 900700 -17.759288 -17.759288 0.09754537 -0.017382146 0.11432771 0.19569054 -17.759288 0 900800 -17.759288 -17.759288 0.022533102 -0.01854417 0.036413262 0.049730214 -17.759288 0 900900 -17.759288 -17.759288 0.00027542011 0.0053166394 -0.00024812491 -0.0042422541 -17.759288 0 901000 -17.759288 -17.759288 0.00086753156 0.00064689484 0.0011020488 0.00085365105 -17.759288 0 901100 -17.759288 -17.759288 -0.0003895662 -0.0007412675 -0.00017024662 -0.00025718449 -17.759288 0 901121 -17.759288 -17.759288 2.1865435e-05 4.9185479e-06 3.1561063e-05 2.9116693e-05 -17.759288 0 Loop time of 1.18221 on 1 procs for 602 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 = -17.759066499 -17.7592883173 -17.7592883173 Force two-norm initial, final = 0.0815361 2.15874e-07 Force max component initial, final = 0.0801303 1.34627e-07 Final line search alpha, max atom move = 1 1.34627e-07 Iterations, force evaluations = 602 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1093 | 1.1093 | 1.1093 | 0.0 | 93.83 Neigh | 0.011367 | 0.011367 | 0.011367 | 0.0 | 0.96 Comm | 0.015228 | 0.015228 | 0.015228 | 0.0 | 1.29 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.06 Other | | 0.04542 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901121 -17.756347 -17.756347 3.9668543 -1.095654 0.033705821 12.962511 -17.756347 0 901200 -17.756452 -17.756452 0.27439251 0.75427691 0.35406738 -0.28516676 -17.756452 0 901300 -17.756454 -17.756454 -0.020725717 -0.16031937 -0.04490805 0.14305027 -17.756454 0 901400 -17.756454 -17.756454 -0.03855044 -0.12598208 0.038865651 -0.028534891 -17.756454 0 901500 -17.756454 -17.756454 -0.018296007 -0.031848961 0.038894625 -0.061933687 -17.756454 0 901600 -17.756454 -17.756454 -0.0030364944 0.00010018161 0.0077356597 -0.016945325 -17.756454 0 901700 -17.756454 -17.756454 -0.0019449829 -0.00086523183 -0.0026511387 -0.0023185781 -17.756454 0 901800 -17.756454 -17.756454 -0.00099572371 -0.0018503099 -0.0020662634 0.00092940214 -17.756454 0 901900 -17.756454 -17.756454 -2.7011611e-05 -0.00021081053 -0.00010184031 0.00023161602 -17.756454 0 902000 -17.756454 -17.756454 8.7791248e-06 0.00012375483 -0.00010189354 4.4760849e-06 -17.756454 0 902100 -17.756454 -17.756454 -4.2296883e-06 1.8700685e-05 7.7172903e-05 -0.00010856265 -17.756454 0 902200 -17.756454 -17.756454 -9.4736822e-07 -1.2457374e-06 -2.4546377e-06 8.582705e-07 -17.756454 0 902214 -17.756454 -17.756454 3.9793681e-05 5.5411578e-05 5.521335e-06 5.8448128e-05 -17.756454 0 Loop time of 2.22068 on 1 procs for 1093 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 = -17.7563466765 -17.7564539456 -17.7564539456 Force two-norm initial, final = 0.0562723 3.46032e-07 Force max component initial, final = 0.0552943 2.49324e-07 Final line search alpha, max atom move = 1 2.49324e-07 Iterations, force evaluations = 1093 2183 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1031 | 2.1031 | 2.1031 | 0.0 | 94.70 Neigh | 0.0045557 | 0.0045557 | 0.0045557 | 0.0 | 0.21 Comm | 0.0282 | 0.0282 | 0.0282 | 0.0 | 1.27 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.01 Modify | 0.0015137 | 0.0015137 | 0.0015137 | 0.0 | 0.07 Other | | 0.08302 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 12 Dangerous builds = 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 : 902214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902214 -17.754798 -17.754798 2.2473377 -0.62851294 0.0081359004 7.3623901 -17.754798 0 902300 -17.754833 -17.754833 -0.077817878 -0.066722979 -0.17998865 0.013257989 -17.754833 0 902400 -17.754833 -17.754833 -0.066084309 -0.11088319 -0.018831133 -0.068538609 -17.754833 0 902500 -17.754833 -17.754833 -0.0024122892 0.05699077 -0.074556751 0.010329113 -17.754833 0 902600 -17.754834 -17.754834 -0.025246215 -0.0031408938 -0.044733367 -0.027864384 -17.754834 0 902700 -17.754834 -17.754834 0.00018339635 0.0087461766 0.01769849 -0.025894477 -17.754834 0 902800 -17.754834 -17.754834 0.0076226461 0.0038894305 0.011382058 0.00759645 -17.754834 0 902900 -17.754834 -17.754834 0.00088639856 0.0030014845 -0.0016989891 0.0013567003 -17.754834 0 903000 -17.754834 -17.754834 2.629142e-05 2.1316434e-05 -2.1179383e-05 7.8737209e-05 -17.754834 0 903100 -17.754834 -17.754834 3.3385456e-06 5.7357761e-06 2.4041765e-06 1.8756842e-06 -17.754834 0 903118 -17.754834 -17.754834 7.1981316e-06 3.7109797e-06 -6.9434135e-06 2.4826829e-05 -17.754834 0 Loop time of 2.47618 on 1 procs for 904 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 = -17.7547983685 -17.7548335624 -17.7548335624 Force two-norm initial, final = 0.0319653 1.11495e-07 Force max component initial, final = 0.031411 1.05922e-07 Final line search alpha, max atom move = 1 1.05922e-07 Iterations, force evaluations = 904 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.346 | 2.346 | 2.346 | 0.0 | 94.74 Neigh | 0.0027912 | 0.0027912 | 0.0027912 | 0.0 | 0.11 Comm | 0.048877 | 0.048877 | 0.048877 | 0.0 | 1.97 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.01 Modify | 0.0012863 | 0.0012863 | 0.0012863 | 0.0 | 0.05 Other | | 0.07695 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903118 -17.754396 -17.754396 0.59702843 -0.14629097 -0.020272364 1.9576486 -17.754396 0 903200 -17.754398 -17.754398 -0.012644274 0.016606654 0.039549297 -0.094088773 -17.754398 0 903300 -17.754398 -17.754398 -0.0052979676 -0.0039425593 -0.03114382 0.019192476 -17.754398 0 903400 -17.754398 -17.754398 -0.0056063107 -0.0035329521 0.021347236 -0.034633216 -17.754398 0 903500 -17.754398 -17.754398 0.030904287 0.024551564 0.041209792 0.026951506 -17.754398 0 903600 -17.754398 -17.754398 -0.00389849 -0.0095755121 -0.010290198 0.0081702402 -17.754398 0 903700 -17.754398 -17.754398 -0.00062362943 -0.00023907423 0.0004533222 -0.0020851363 -17.754398 0 903800 -17.754398 -17.754398 0.0015263359 0.0013465805 0.0013708872 0.00186154 -17.754398 0 903900 -17.754398 -17.754398 -4.5811478e-05 -1.2666749e-05 -4.2742119e-05 -8.2025565e-05 -17.754398 0 904000 -17.754398 -17.754398 -0.0001395494 -8.7436173e-05 -0.0003246668 -6.545235e-06 -17.754398 0 904072 -17.754398 -17.754398 -0.00033547207 -0.00065003565 -0.00050333473 0.00014695418 -17.754398 0 Loop time of 2.3739 on 1 procs for 954 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 = -17.7543957261 -17.7543982586 -17.7543982586 Force two-norm initial, final = 0.00849328 3.58338e-06 Force max component initial, final = 0.00835293 2.77366e-06 Final line search alpha, max atom move = 1 2.77366e-06 Iterations, force evaluations = 954 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2459 | 2.2459 | 2.2459 | 0.0 | 94.61 Neigh | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.07 Comm | 0.039541 | 0.039541 | 0.039541 | 0.0 | 1.67 Output | 0.00023866 | 0.00023866 | 0.00023866 | 0.0 | 0.01 Modify | 0.0014863 | 0.0014863 | 0.0014863 | 0.0 | 0.06 Other | | 0.08506 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904072 -17.755133 -17.755133 -1.003691 0.32630847 -0.049697097 -3.2876844 -17.755133 0 904100 -17.755139 -17.755139 -0.18455769 -0.65015712 0.51300857 -0.41652454 -17.755139 0 904200 -17.75514 -17.75514 0.0064706403 -0.0048372132 0.04017263 -0.015923495 -17.75514 0 904300 -17.75514 -17.75514 0.0024984734 0.005959146 0.0018596664 -0.00032339211 -17.75514 0 904400 -17.75514 -17.75514 4.7356807e-05 2.6389436e-05 7.949074e-05 3.6190245e-05 -17.75514 0 904408 -17.75514 -17.75514 1.9854758e-06 -1.6632451e-05 1.1346992e-05 1.1241886e-05 -17.75514 0 Loop time of 0.870616 on 1 procs for 336 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 = -17.7551326848 -17.7551399617 -17.7551399617 Force two-norm initial, final = 0.014294 1.35613e-07 Force max component initial, final = 0.0140283 7.09661e-08 Final line search alpha, max atom move = 1 7.09661e-08 Iterations, force evaluations = 336 671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81484 | 0.81484 | 0.81484 | 0.0 | 93.59 Neigh | 0.0020273 | 0.0020273 | 0.0020273 | 0.0 | 0.23 Comm | 0.010221 | 0.010221 | 0.010221 | 0.0 | 1.17 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.06 Other | | 0.04285 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904408 -17.757023 -17.757023 -2.5724402 0.76957651 -0.076736601 -8.4101606 -17.757023 0 904500 -17.757071 -17.757071 0.057083942 -0.011932535 0.077221224 0.10596314 -17.757071 0 904600 -17.757072 -17.757072 -0.0023888595 0.00023225457 -0.0032395072 -0.004159326 -17.757072 0 904700 -17.757072 -17.757072 0.0047019702 -0.0066482685 0.0067536105 0.014000569 -17.757072 0 904800 -17.757072 -17.757072 0.00030171258 0.00051224414 7.2084034e-05 0.00032080957 -17.757072 0 904900 -17.757072 -17.757072 -3.5349064e-06 -2.5445236e-05 3.0979829e-05 -1.6139312e-05 -17.757072 0 904999 -17.757072 -17.757072 1.0447263e-08 1.2815082e-07 -1.5938648e-07 6.2577452e-08 -17.757072 0 Loop time of 1.23768 on 1 procs for 591 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7570230618 -17.7570715926 -17.7570715926 Force two-norm initial, final = 0.0365362 1.26973e-09 Force max component initial, final = 0.035884 6.79992e-10 Final line search alpha, max atom move = 1 6.79992e-10 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1666 | 1.1666 | 1.1666 | 0.0 | 94.26 Neigh | 0.0034871 | 0.0034871 | 0.0034871 | 0.0 | 0.28 Comm | 0.016727 | 0.016727 | 0.016727 | 0.0 | 1.35 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.07 Other | | 0.04989 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 904999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904999 -17.7601 -17.7601 -4.1273701 1.1604536 -0.10069985 -13.441864 -17.7601 0 905000 -17.760106 -17.760106 1.7791102 3.0207742 2.5229549 -0.20639863 -17.760106 0 905100 -17.760225 -17.760225 0.070143544 0.199341 -0.0051225053 0.016212139 -17.760225 0 905200 -17.760226 -17.760226 0.013613304 -0.023948444 -0.025810206 0.090598563 -17.760226 0 905300 -17.760226 -17.760226 0.024163571 0.209718 -0.10292738 -0.034299908 -17.760226 0 905400 -17.760227 -17.760227 -0.018603353 -0.017316872 -0.017162759 -0.021330428 -17.760227 0 905500 -17.760227 -17.760227 0.00704359 0.0067539558 0.0065791953 0.007797619 -17.760227 0 905529 -17.760227 -17.760227 0.0005490811 0.00063577058 0.00061943283 0.00039203988 -17.760227 0 Loop time of 1.30975 on 1 procs for 530 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 = -17.7601003103 -17.7602267523 -17.7602267523 Force two-norm initial, final = 0.0583664 5.03424e-06 Force max component initial, final = 0.0573464 2.71183e-06 Final line search alpha, max atom move = 1 2.71183e-06 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2066 | 1.2066 | 1.2066 | 0.0 | 92.12 Neigh | 0.010981 | 0.010981 | 0.010981 | 0.0 | 0.84 Comm | 0.03117 | 0.03117 | 0.03117 | 0.0 | 2.38 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.06 Other | | 0.06018 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 25 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 905529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905529 -17.764417 -17.764417 -5.6824033 1.4774009 -0.11709149 -18.407519 -17.764417 0 905600 -17.76465 -17.76465 -0.01105678 -0.17381655 0.23958357 -0.098937357 -17.76465 0 905700 -17.764656 -17.764656 0.3126158 0.32207971 0.094676906 0.52109078 -17.764656 0 905800 -17.764657 -17.764657 -0.036352214 0.085091969 -0.029745743 -0.16440287 -17.764657 0 905900 -17.764658 -17.764658 0.024215561 0.0052099259 0.0013382107 0.066098548 -17.764658 0 906000 -17.764659 -17.764659 -0.013854819 -0.027815164 -0.026913947 0.013164656 -17.764659 0 906100 -17.764659 -17.764659 -0.015165837 -0.0051525939 -0.0077968045 -0.032548112 -17.764659 0 906200 -17.764659 -17.764659 0.0081354744 0.011678364 0.011473239 0.0012548196 -17.764659 0 906300 -17.764659 -17.764659 -0.001566194 -0.0024528138 -0.0022421176 -3.6505562e-06 -17.764659 0 906400 -17.764659 -17.764659 -9.5282318e-05 -3.7772339e-05 6.6729196e-06 -0.00025474753 -17.764659 0 906500 -17.764659 -17.764659 -3.1076135e-06 -6.4966284e-06 -5.6679268e-06 2.8417148e-06 -17.764659 0 906600 -17.764659 -17.764659 -8.0983419e-07 -1.1441202e-06 -8.9328444e-07 -3.9209794e-07 -17.764659 0 906606 -17.764659 -17.764659 -4.7463235e-07 -4.4513939e-07 6.1959123e-07 -1.5983489e-06 -17.764659 0 Loop time of 2.78206 on 1 procs for 1077 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 = -17.7644166965 -17.7646586926 -17.7646586926 Force two-norm initial, final = 0.0798836 7.61266e-09 Force max component initial, final = 0.0785168 6.81768e-09 Final line search alpha, max atom move = 1 6.81768e-09 Iterations, force evaluations = 1077 2150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.641 | 2.641 | 2.641 | 0.0 | 94.93 Neigh | 0.010886 | 0.010886 | 0.010886 | 0.0 | 0.39 Comm | 0.032355 | 0.032355 | 0.032355 | 0.0 | 1.16 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.01 Modify | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 0.06 Other | | 0.09578 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15569 ave 15569 max 15569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15569 Ave neighs/atom = 134.216 Neighbor list builds = 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 : 906606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906606 -17.770041 -17.770041 -7.25011 1.6919184 -0.12230603 -23.319942 -17.770041 0 906700 -17.77043 -17.77043 -1.1197247 -0.78213303 -2.662576 0.085535042 -17.77043 0 906800 -17.770438 -17.770438 0.085576867 0.011004877 0.16975551 0.075970213 -17.770438 0 906900 -17.770438 -17.770438 -0.10650826 -0.070032993 -0.13628525 -0.11320654 -17.770438 0 906973 -17.770438 -17.770438 -0.00036228252 -0.00062452844 -0.00062972156 0.00016740243 -17.770438 0 Loop time of 0.867109 on 1 procs for 367 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 = -17.7700410972 -17.770437837 -17.770437837 Force two-norm initial, final = 0.101136 5.53256e-06 Force max component initial, final = 0.0994455 2.68461e-06 Final line search alpha, max atom move = 1 2.68461e-06 Iterations, force evaluations = 367 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80008 | 0.80008 | 0.80008 | 0.0 | 92.27 Neigh | 0.021979 | 0.021979 | 0.021979 | 0.0 | 2.53 Comm | 0.011873 | 0.011873 | 0.011873 | 0.0 | 1.37 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.06 Other | | 0.03258 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 906973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906973 -17.777069 -17.777069 -8.0924623 2.7679971 -0.0042812326 -27.041103 -17.777069 0 907000 -17.777573 -17.777573 0.11984188 4.5103843 0.72341959 -4.8742782 -17.777573 0 907100 -17.777646 -17.777646 -0.055942113 -0.14969877 -0.083582863 0.065455296 -17.777646 0 907200 -17.777646 -17.777646 -0.022698053 -0.023287318 -0.011009945 -0.033796897 -17.777646 0 907300 -17.777646 -17.777646 -0.005860394 -0.0088651119 -0.0071379316 -0.0015781386 -17.777646 0 907400 -17.777646 -17.777646 0.00035055935 -0.0061382755 -0.00073198614 0.0079219397 -17.777646 0 907500 -17.777646 -17.777646 -0.00071696959 -0.0085626648 -0.0016172467 0.0080290027 -17.777646 0 907562 -17.777646 -17.777646 0.00069234364 0.0004821834 -4.7599186e-05 0.0016424467 -17.777646 0 Loop time of 1.41804 on 1 procs for 589 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7770691168 -17.7776463982 -17.7776463982 Force two-norm initial, final = 0.117659 7.41324e-06 Force max component initial, final = 0.115277 7.00177e-06 Final line search alpha, max atom move = 1 7.00177e-06 Iterations, force evaluations = 589 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3169 | 1.3169 | 1.3169 | 0.0 | 92.86 Neigh | 0.023466 | 0.023466 | 0.023466 | 0.0 | 1.65 Comm | 0.020125 | 0.020125 | 0.020125 | 0.0 | 1.42 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.001024 | 0.001024 | 0.001024 | 0.0 | 0.07 Other | | 0.05638 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 50 Dangerous builds = 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 : 907562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907562 -17.785654 -17.785654 -8.981494 3.6840264 0.12259369 -30.751102 -17.785654 0 907600 -17.786363 -17.786363 0.27161634 1.0507279 0.47355973 -0.70943861 -17.786363 0 907700 -17.786423 -17.786423 -0.049007374 -0.061255786 -0.032484869 -0.053281467 -17.786423 0 907800 -17.786425 -17.786425 -0.017351841 -0.00016360387 -0.01900538 -0.03288654 -17.786425 0 907900 -17.786425 -17.786425 -0.014261704 -0.020671461 -0.006615285 -0.015498366 -17.786425 0 908000 -17.786425 -17.786425 0.0038580424 0.0092844293 0.0086190337 -0.0063293358 -17.786425 0 908100 -17.786425 -17.786425 4.5155568e-05 0.00029678507 0.00024787151 -0.00040918988 -17.786425 0 908167 -17.786425 -17.786425 -7.8415619e-05 -0.00019430707 -0.00024697609 0.0002060363 -17.786425 0 Loop time of 1.81158 on 1 procs for 605 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 = -17.7856536681 -17.7864249453 -17.7864249453 Force two-norm initial, final = 0.134123 1.63132e-06 Force max component initial, final = 0.131041 1.05208e-06 Final line search alpha, max atom move = 1 1.05208e-06 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6759 | 1.6759 | 1.6759 | 0.0 | 92.51 Neigh | 0.028342 | 0.028342 | 0.028342 | 0.0 | 1.56 Comm | 0.017974 | 0.017974 | 0.017974 | 0.0 | 0.99 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.016527 | 0.016527 | 0.016527 | 0.0 | 0.91 Other | | 0.07273 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 908167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908167 -17.795744 -17.795744 -12.019054 1.2728551 0.047697655 -37.377714 -17.795744 0 908200 -17.796764 -17.796764 -0.99783022 1.3652456 -1.3717734 -2.9869628 -17.796764 0 908300 -17.796833 -17.796833 -0.12358969 -0.05850954 -0.17288735 -0.13937217 -17.796833 0 908400 -17.796834 -17.796834 -0.092509154 -0.18943662 -0.22085502 0.13276418 -17.796834 0 908500 -17.796837 -17.796837 -0.040124364 -0.057528693 -0.065993761 0.0031493615 -17.796837 0 908600 -17.796837 -17.796837 0.0011081753 0.0041559293 -0.0039894596 0.0031580562 -17.796837 0 908700 -17.796837 -17.796837 -0.0074506439 -0.010578722 0.0019903697 -0.01376358 -17.796837 0 908800 -17.796837 -17.796837 -2.3167379e-05 0.0008854872 -0.0013540309 0.0003990416 -17.796837 0 908900 -17.796837 -17.796837 -0.00074764669 -0.00065582676 -0.00080855682 -0.0007785565 -17.796837 0 908925 -17.796837 -17.796837 -0.00014778323 -0.00028497988 -3.205336e-05 -0.00012631646 -17.796837 0 Loop time of 1.51015 on 1 procs for 758 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 = -17.7957437988 -17.7968368594 -17.7968368594 Force two-norm initial, final = 0.161716 1.53827e-06 Force max component initial, final = 0.159214 1.21319e-06 Final line search alpha, max atom move = 1 1.21319e-06 Iterations, force evaluations = 758 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.408 | 1.408 | 1.408 | 0.0 | 93.24 Neigh | 0.01998 | 0.01998 | 0.01998 | 0.0 | 1.32 Comm | 0.020884 | 0.020884 | 0.020884 | 0.0 | 1.38 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.0010877 | 0.0010877 | 0.0010877 | 0.0 | 0.07 Other | | 0.05997 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 54 Dangerous builds = 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 : 908925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 908925 -17.80746 -17.80746 -14.275872 -0.41547748 0.18065747 -42.592796 -17.80746 0 909000 -17.808844 -17.808844 0.4303539 0.21595165 -0.04979289 1.1249029 -17.808844 0 909100 -17.808889 -17.808889 0.00017800624 0.012072587 -0.010212051 -0.0013265169 -17.808889 0 909200 -17.808889 -17.808889 -0.055816043 -0.031500605 0.012221516 -0.14816904 -17.808889 0 909300 -17.808889 -17.808889 0.0095338083 0.013495516 0.0049578066 0.010148102 -17.808889 0 909400 -17.808889 -17.808889 0.0036444879 0.0031854639 0.0028031249 0.0049448749 -17.808889 0 909500 -17.808889 -17.808889 0.002725545 0.0056529104 -0.0011956346 0.0037193592 -17.808889 0 909600 -17.808889 -17.808889 4.2753656e-05 0.00017276658 0.00044850455 -0.00049301016 -17.808889 0 909700 -17.808889 -17.808889 0.00070059666 0.00094207572 0.00076358547 0.00039612878 -17.808889 0 909800 -17.808889 -17.808889 0.00012305868 3.4253874e-05 -5.7769701e-05 0.00039269187 -17.808889 0 909853 -17.808889 -17.808889 7.4008838e-06 -4.2553039e-06 -2.1221998e-06 2.8580155e-05 -17.808889 0 Loop time of 1.8455 on 1 procs for 928 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 = -17.8074601273 -17.808889288 -17.808889288 Force two-norm initial, final = 0.18406 1.31132e-07 Force max component initial, final = 0.181334 1.21677e-07 Final line search alpha, max atom move = 1 1.21677e-07 Iterations, force evaluations = 928 1853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7095 | 1.7095 | 1.7095 | 0.0 | 92.63 Neigh | 0.033292 | 0.033292 | 0.033292 | 0.0 | 1.80 Comm | 0.026801 | 0.026801 | 0.026801 | 0.0 | 1.45 Output | 0.00018668 | 0.00018668 | 0.00018668 | 0.0 | 0.01 Modify | 0.0013058 | 0.0013058 | 0.0013058 | 0.0 | 0.07 Other | | 0.07444 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 88 Dangerous builds = 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 : 909853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909853 -17.821026 -17.821026 -15.418369 -1.5655482 0.71546905 -45.405029 -17.821026 0 909900 -17.822601 -17.822601 -1.7890585 -0.10771241 -2.4907948 -2.7686681 -17.822601 0 910000 -17.822697 -17.822697 -1.0554716 -0.26044514 -2.5203644 -0.38560529 -17.822697 0 910100 -17.822704 -17.822704 -0.090307894 -0.047964693 0.049504665 -0.27246365 -17.822704 0 910200 -17.822704 -17.822704 0.006015467 0.0057531774 0.0027619936 0.00953123 -17.822704 0 910300 -17.822704 -17.822704 0.00018409281 0.0025556756 -0.0013326538 -0.00067074337 -17.822704 0 910400 -17.822704 -17.822704 -0.00094429279 -0.0019172411 7.1538438e-05 -0.00098717568 -17.822704 0 910463 -17.822704 -17.822704 -2.4960858e-05 -4.7245061e-05 -7.7411952e-06 -1.9896318e-05 -17.822704 0 Loop time of 1.2457 on 1 procs for 610 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 = -17.82102557 -17.822704304 -17.822704304 Force two-norm initial, final = 0.196411 2.67312e-07 Force max component initial, final = 0.193187 2.00873e-07 Final line search alpha, max atom move = 1 2.00873e-07 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1394 | 1.1394 | 1.1394 | 0.0 | 91.47 Neigh | 0.03946 | 0.03946 | 0.03946 | 0.0 | 3.17 Comm | 0.018178 | 0.018178 | 0.018178 | 0.0 | 1.46 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.00078011 | 0.00078011 | 0.00078011 | 0.0 | 0.06 Other | | 0.04769 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 910463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 910463 -17.835922 -17.835922 -15.694186 -1.2603249 1.3961111 -47.218344 -17.835922 0 910500 -17.837626 -17.837626 -3.7980628 -8.3675734 -4.2938765 1.2672616 -17.837626 0 910600 -17.837777 -17.837777 -0.12056228 -0.41465114 -0.74240932 0.79537361 -17.837777 0 910700 -17.83778 -17.83778 0.011584143 -0.015414631 -0.027485351 0.077652411 -17.83778 0 910800 -17.837781 -17.837781 -0.0046594741 -0.083391457 0.016390638 0.053022397 -17.837781 0 910900 -17.837781 -17.837781 0.0028502912 0.00082120988 0.0029567278 0.0047729361 -17.837781 0 911000 -17.837781 -17.837781 -0.00013440818 -0.00046448292 -0.00018565603 0.00024691442 -17.837781 0 911100 -17.837781 -17.837781 -0.00010196007 -6.8869e-05 -5.2001577e-05 -0.00018500962 -17.837781 0 911169 -17.837781 -17.837781 2.9565653e-09 3.5034652e-07 -4.0616548e-07 6.4688659e-08 -17.837781 0 Loop time of 1.39742 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8359224217 -17.8377813564 -17.8377813564 Force two-norm initial, final = 0.204252 1.80197e-08 Force max component initial, final = 0.200776 3.45632e-09 Final line search alpha, max atom move = 0.5 1.72816e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2969 | 1.2969 | 1.2969 | 0.0 | 92.80 Neigh | 0.027548 | 0.027548 | 0.027548 | 0.0 | 1.97 Comm | 0.018717 | 0.018717 | 0.018717 | 0.0 | 1.34 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.00077057 | 0.00077057 | 0.00077057 | 0.0 | 0.06 Other | | 0.05332 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 67 Dangerous builds = 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 : 911169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911169 -17.851381 -17.851381 -16.314116 -4.0074215 2.2336481 -47.168576 -17.851381 0 911200 -17.853096 -17.853096 0.26725082 -0.010852634 -0.0021760942 0.81478118 -17.853096 0 911300 -17.853271 -17.853271 -0.036440985 1.4019141 -0.56093575 -0.95030127 -17.853271 0 911400 -17.853273 -17.853273 0.055337013 0.024161993 0.1042759 0.037573143 -17.853273 0 911500 -17.853273 -17.853273 0.010718221 0.011985719 0.0026207364 0.017548207 -17.853273 0 911600 -17.853273 -17.853273 0.0067119103 0.0087959405 0.003783139 0.0075566514 -17.853273 0 911700 -17.853273 -17.853273 -0.015999818 -0.0154959 -0.0051008343 -0.027402719 -17.853273 0 911800 -17.853273 -17.853273 0.0050668444 0.0046228148 0.0057973658 0.0047803525 -17.853273 0 911900 -17.853273 -17.853273 -0.00068645639 -0.0086471322 0.0087370979 -0.0021493348 -17.853273 0 912000 -17.853273 -17.853273 0.00046371283 0.00022291133 0.00057518544 0.00059304172 -17.853273 0 912050 -17.853273 -17.853273 -0.00018783018 -0.00039344805 9.3366921e-06 -0.00017937919 -17.853273 0 Loop time of 1.74328 on 1 procs for 881 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 = -17.8513805137 -17.8532734152 -17.8532734152 Force two-norm initial, final = 0.204806 2.06054e-06 Force max component initial, final = 0.20044 1.67073e-06 Final line search alpha, max atom move = 1 1.67073e-06 Iterations, force evaluations = 881 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6255 | 1.6255 | 1.6255 | 0.0 | 93.24 Neigh | 0.023673 | 0.023673 | 0.023673 | 0.0 | 1.36 Comm | 0.024272 | 0.024272 | 0.024272 | 0.0 | 1.39 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0011787 | 0.0011787 | 0.0011787 | 0.0 | 0.07 Other | | 0.0685 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 912050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912050 -17.86627 -17.86627 -15.410176 -6.3290928 3.7675742 -43.669009 -17.86627 0 912100 -17.867807 -17.867807 -0.55553979 1.9834816 -3.3728159 -0.27728506 -17.867807 0 912200 -17.867913 -17.867913 0.71435235 0.62690307 0.33236184 1.1837921 -17.867913 0 912300 -17.867914 -17.867914 0.054598322 0.14939757 0.15212594 -0.13772855 -17.867914 0 912400 -17.867914 -17.867914 0.079650843 0.10069961 0.11177671 0.026476208 -17.867914 0 912500 -17.867914 -17.867914 0.015356447 -0.011023847 -0.012565009 0.069658196 -17.867914 0 912600 -17.867914 -17.867914 0.048801963 -0.024908785 -0.041312492 0.21262717 -17.867914 0 912700 -17.867914 -17.867914 0.018080908 0.0041713323 0.0015908572 0.048480535 -17.867914 0 912800 -17.867914 -17.867914 -0.047098256 -0.056783347 -0.088295113 0.0037836925 -17.867914 0 912900 -17.867914 -17.867914 -0.026820527 -0.044907191 -0.039747661 0.0041932701 -17.867914 0 913000 -17.867914 -17.867914 -0.014733836 -0.029545712 -0.029524038 0.014868243 -17.867914 0 913100 -17.867914 -17.867914 -0.017992522 -0.028927222 -0.031973195 0.0069228503 -17.867914 0 913200 -17.867914 -17.867914 -0.00063136894 0.0059721226 0.0069928691 -0.014859099 -17.867914 0 913300 -17.867914 -17.867914 -0.00030471132 -0.01576516 0.01329675 0.0015542758 -17.867914 0 913400 -17.867914 -17.867914 -0.00014047682 0.00011517169 0.00078048113 -0.0013170833 -17.867914 0 913500 -17.867914 -17.867914 7.5255656e-07 3.9943872e-06 2.0293263e-06 -3.7660438e-06 -17.867914 0 913595 -17.867914 -17.867914 -1.0681536e-08 2.46697e-06 -2.192257e-06 -3.0675762e-07 -17.867914 0 Loop time of 3.2806 on 1 procs for 1545 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 = -17.8662697484 -17.8679142847 -17.8679142847 Force two-norm initial, final = 0.191327 1.86648e-08 Force max component initial, final = 0.185455 1.04701e-08 Final line search alpha, max atom move = 1 1.04701e-08 Iterations, force evaluations = 1545 3083 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0793 | 3.0793 | 3.0793 | 0.0 | 93.86 Neigh | 0.032779 | 0.032779 | 0.032779 | 0.0 | 1.00 Comm | 0.041807 | 0.041807 | 0.041807 | 0.0 | 1.27 Output | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.01 Modify | 0.0021842 | 0.0021842 | 0.0021842 | 0.0 | 0.07 Other | | 0.1241 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 69 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 : 913595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913595 -17.878959 -17.878959 -13.705667 -9.0818329 5.1770325 -37.212201 -17.878959 0 913600 -17.879587 -17.879587 16.875642 38.200128 33.039039 -20.612242 -17.879587 0 913700 -17.880098 -17.880098 -0.49667483 -0.72199412 -0.89074215 0.12271178 -17.880098 0 913800 -17.880104 -17.880104 0.011889992 0.096573442 0.10659987 -0.16750333 -17.880104 0 913900 -17.880104 -17.880104 -0.057823583 -0.096991339 -0.092571128 0.016091718 -17.880104 0 914000 -17.880104 -17.880104 -0.010979964 -0.015727675 -0.0077635958 -0.0094486212 -17.880104 0 914067 -17.880104 -17.880104 -0.000149558 0.00035912829 -0.0014862936 0.00067849129 -17.880104 0 Loop time of 1.85884 on 1 procs for 472 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 = -17.8789594383 -17.8801041736 -17.8801041736 Force two-norm initial, final = 0.166693 7.62874e-06 Force max component initial, final = 0.157944 6.30483e-06 Final line search alpha, max atom move = 1 6.30483e-06 Iterations, force evaluations = 472 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.696 | 1.696 | 1.696 | 0.0 | 91.24 Neigh | 0.04511 | 0.04511 | 0.04511 | 0.0 | 2.43 Comm | 0.014409 | 0.014409 | 0.014409 | 0.0 | 0.78 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.04 Other | | 0.1025 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 58 Dangerous builds = 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 : 914067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914067 -17.887583 -17.887583 -8.7085853 -10.852302 8.4182147 -23.691668 -17.887583 0 914100 -17.888016 -17.888016 -1.1794713 -0.21317095 -2.7655895 -0.55965338 -17.888016 0 914200 -17.88806 -17.88806 -0.18310732 -0.39035653 0.20629088 -0.36525632 -17.88806 0 914300 -17.888062 -17.888062 0.073394072 -0.042445685 0.23373274 0.028895157 -17.888062 0 914400 -17.888062 -17.888062 0.0087292213 -0.031944095 0.16200526 -0.1038735 -17.888062 0 914500 -17.888063 -17.888063 0.00076967989 -0.00035228144 0.007157375 -0.0044960539 -17.888063 0 914600 -17.888063 -17.888063 -0.00019630265 -0.00014865567 -0.0002290872 -0.00021116508 -17.888063 0 914654 -17.888063 -17.888063 -7.1454324e-05 -5.8210806e-05 -0.00022527692 6.9124748e-05 -17.888063 0 Loop time of 1.36587 on 1 procs for 587 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 = -17.8875827788 -17.8880627892 -17.8880627892 Force two-norm initial, final = 0.117832 1.05261e-06 Force max component initial, final = 0.100512 9.55274e-07 Final line search alpha, max atom move = 1 9.55274e-07 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2843 | 1.2843 | 1.2843 | 0.0 | 94.03 Neigh | 0.01346 | 0.01346 | 0.01346 | 0.0 | 0.99 Comm | 0.017673 | 0.017673 | 0.017673 | 0.0 | 1.29 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.07 Other | | 0.04933 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 914654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914654 -17.890871 -17.890871 -3.2787594 -11.90464 10.823603 -8.7552421 -17.890871 0 914700 -17.890943 -17.890943 -0.026527689 -0.15803508 0.010062164 0.068389852 -17.890943 0 914800 -17.890945 -17.890945 0.038002889 0.070021094 0.032450434 0.01153714 -17.890945 0 914900 -17.890945 -17.890945 -0.0091796545 -0.0063177778 -0.014880578 -0.0063406074 -17.890945 0 915000 -17.890945 -17.890945 -0.0050306695 -0.0026572952 -0.0022763936 -0.01015832 -17.890945 0 915100 -17.890945 -17.890945 2.7020352e-05 0.00039012591 -0.0006668302 0.00035776535 -17.890945 0 915200 -17.890945 -17.890945 -0.00064180771 -0.00099002043 -0.00011823408 -0.00081716864 -17.890945 0 915300 -17.890945 -17.890945 0.00033790756 0.00030702538 0.00080879176 -0.00010209448 -17.890945 0 915400 -17.890945 -17.890945 3.4648986e-05 3.8696148e-05 3.0471773e-05 3.4779036e-05 -17.890945 0 915402 -17.890945 -17.890945 -6.3855968e-05 -5.1647748e-05 -7.5485628e-05 -6.4434529e-05 -17.890945 0 Loop time of 1.72861 on 1 procs for 748 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 = -17.8908706058 -17.8909451572 -17.8909451572 Force two-norm initial, final = 0.0780357 4.82109e-07 Force max component initial, final = 0.0504921 3.20048e-07 Final line search alpha, max atom move = 1 3.20048e-07 Iterations, force evaluations = 748 1493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5926 | 1.5926 | 1.5926 | 0.0 | 92.13 Neigh | 0.0038683 | 0.0038683 | 0.0038683 | 0.0 | 0.22 Comm | 0.033876 | 0.033876 | 0.033876 | 0.0 | 1.96 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.0012257 | 0.0012257 | 0.0012257 | 0.0 | 0.07 Other | | 0.09689 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 10 Dangerous builds = 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 : 915402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915402 -17.889253 -17.889253 1.5706741 -11.988322 11.576498 5.1238473 -17.889253 0 915500 -17.889286 -17.889286 -0.026610438 -0.012432598 -0.039611644 -0.027787072 -17.889286 0 915600 -17.889286 -17.889286 -0.0095039887 -0.067206095 0.024627505 0.014066624 -17.889286 0 915700 -17.889286 -17.889286 0.020875513 0.059354517 0.0099048044 -0.0066327816 -17.889286 0 915800 -17.889286 -17.889286 -0.026068298 -0.04229445 0.040059014 -0.075969459 -17.889286 0 915900 -17.889286 -17.889286 -0.011526755 -0.013538259 -0.022674363 0.0016323588 -17.889286 0 916000 -17.889286 -17.889286 -0.0014225972 0.00038293436 0.0022094529 -0.006860179 -17.889286 0 916100 -17.889286 -17.889286 -0.0015602469 -0.0022468846 -0.0026876878 0.00025383159 -17.889286 0 916180 -17.889286 -17.889286 0.00025114597 0.00023400641 0.00037118818 0.00014824333 -17.889286 0 Loop time of 1.76328 on 1 procs for 778 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 = -17.8892530911 -17.8892863317 -17.8892863317 Force two-norm initial, final = 0.0740678 1.97032e-06 Force max component initial, final = 0.0508422 1.57389e-06 Final line search alpha, max atom move = 1 1.57389e-06 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6648 | 1.6648 | 1.6648 | 0.0 | 94.42 Neigh | 0.0028589 | 0.0028589 | 0.0028589 | 0.0 | 0.16 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 1.08 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.05 Other | | 0.07553 | | | 4.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 916180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 916180 -17.884389 -17.884389 6.0977779 -9.693216 12.623027 15.363522 -17.884389 0 916200 -17.884551 -17.884551 -0.22801698 -0.20266996 -0.2419436 -0.23943737 -17.884551 0 916300 -17.884573 -17.884573 -0.28807745 -0.091734745 -0.24081643 -0.53168118 -17.884573 0 916400 -17.884575 -17.884575 -0.16687844 -0.06557177 -0.32012483 -0.11493871 -17.884575 0 916500 -17.884575 -17.884575 0.058941805 -0.07087032 0.15700048 0.090695254 -17.884575 0 916600 -17.884577 -17.884577 -0.035945104 -0.028866292 0.018525133 -0.097494152 -17.884577 0 916700 -17.884577 -17.884577 0.0077515946 0.0067312979 0.008252632 0.0082708538 -17.884577 0 916800 -17.884577 -17.884577 -0.016015476 -0.018350163 -0.017207034 -0.012489231 -17.884577 0 916900 -17.884577 -17.884577 -9.6141434e-05 0.00048793637 0.0013755464 -0.0021519071 -17.884577 0 917000 -17.884577 -17.884577 -0.00042280282 -0.00092971266 0.00021364783 -0.00055234361 -17.884577 0 917004 -17.884577 -17.884577 0.00015824093 0.00010620735 0.00025890697 0.00010960847 -17.884577 0 Loop time of 1.66283 on 1 procs for 824 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 = -17.8843889746 -17.8845768284 -17.8845768284 Force two-norm initial, final = 0.0946981 1.53001e-06 Force max component initial, final = 0.0651592 1.09804e-06 Final line search alpha, max atom move = 1 1.09804e-06 Iterations, force evaluations = 824 1647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5631 | 1.5631 | 1.5631 | 0.0 | 94.00 Neigh | 0.0099254 | 0.0099254 | 0.0099254 | 0.0 | 0.60 Comm | 0.022337 | 0.022337 | 0.022337 | 0.0 | 1.34 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.01 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.07 Other | | 0.06596 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 917004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917004 -17.878068 -17.878068 7.6351546 -9.0652928 11.746318 20.224439 -17.878068 0 917100 -17.878375 -17.878375 -0.018425319 -0.21842775 -0.0038123923 0.16696418 -17.878375 0 917200 -17.878376 -17.878376 0.014784704 -0.062726336 0.12405979 -0.016979341 -17.878376 0 917300 -17.878376 -17.878376 -0.00072990002 -0.0012054938 -0.00046432626 -0.00051988001 -17.878376 0 917400 -17.878376 -17.878376 0.00011529337 0.00044024932 0.00014162547 -0.00023599469 -17.878376 0 917427 -17.878376 -17.878376 0.00011422813 3.4648597e-05 0.00017103299 0.00013700281 -17.878376 0 Loop time of 0.879264 on 1 procs for 423 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 = -17.8780681179 -17.8783762498 -17.8783762498 Force two-norm initial, final = 0.107728 1.02347e-06 Force max component initial, final = 0.0857896 7.25553e-07 Final line search alpha, max atom move = 1 7.25553e-07 Iterations, force evaluations = 423 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82018 | 0.82018 | 0.82018 | 0.0 | 93.28 Neigh | 0.01167 | 0.01167 | 0.01167 | 0.0 | 1.33 Comm | 0.012286 | 0.012286 | 0.012286 | 0.0 | 1.40 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.07 Other | | 0.03439 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 917427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917427 -17.871651 -17.871651 7.9302337 -7.2995294 10.124528 20.965702 -17.871651 0 917500 -17.87197 -17.87197 -0.79485664 -0.130642 -0.63662357 -1.6173043 -17.87197 0 917600 -17.871973 -17.871973 -0.004253938 0.098381308 -0.10976441 -0.0013787097 -17.871973 0 917700 -17.871973 -17.871973 -0.00049221498 0.012068951 -0.027151863 0.013606267 -17.871973 0 917800 -17.871973 -17.871973 0.00064278957 0.0011189515 0.00027967939 0.00052973785 -17.871973 0 917809 -17.871973 -17.871973 -0.00017663214 2.7467791e-05 -0.00050515434 -5.2209881e-05 -17.871973 0 Loop time of 0.817067 on 1 procs for 382 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 = -17.8716505665 -17.8719734371 -17.8719734371 Force two-norm initial, final = 0.104965 2.42177e-06 Force max component initial, final = 0.0889529 2.14354e-06 Final line search alpha, max atom move = 1 2.14354e-06 Iterations, force evaluations = 382 763 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76006 | 0.76006 | 0.76006 | 0.0 | 93.02 Neigh | 0.013206 | 0.013206 | 0.013206 | 0.0 | 1.62 Comm | 0.011767 | 0.011767 | 0.011767 | 0.0 | 1.44 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.08 Other | | 0.03131 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917809 -17.86596 -17.86596 7.1149384 -5.5804026 8.1327062 18.792512 -17.86596 0 917900 -17.866236 -17.866236 -0.02176823 -0.036435806 -0.011471733 -0.01739715 -17.866236 0 918000 -17.866241 -17.866241 -0.010147973 -0.027765478 -0.0043296621 0.0016512199 -17.866241 0 918100 -17.866241 -17.866241 -0.00081585575 5.5931259e-05 -0.00044574437 -0.0020577541 -17.866241 0 918200 -17.866241 -17.866241 0.00014404542 0.00019232969 7.5166682e-05 0.00016463988 -17.866241 0 918300 -17.866241 -17.866241 2.2970798e-05 -0.00019665359 0.00012589612 0.00013966987 -17.866241 0 918400 -17.866241 -17.866241 -2.6030946e-06 1.966467e-07 3.714458e-07 -8.3773763e-06 -17.866241 0 918442 -17.866241 -17.866241 6.3296309e-08 1.9552742e-07 -3.5345594e-08 2.97071e-08 -17.866241 0 Loop time of 1.29194 on 1 procs for 633 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 = -17.8659600841 -17.866240624 -17.866240624 Force two-norm initial, final = 0.0913773 1.14773e-09 Force max component initial, final = 0.0797505 8.3005e-10 Final line search alpha, max atom move = 1 8.3005e-10 Iterations, force evaluations = 633 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1994 | 1.1994 | 1.1994 | 0.0 | 92.84 Neigh | 0.011615 | 0.011615 | 0.011615 | 0.0 | 0.90 Comm | 0.029463 | 0.029463 | 0.029463 | 0.0 | 2.28 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00089693 | 0.00089693 | 0.00089693 | 0.0 | 0.07 Other | | 0.05042 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 918442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918442 -17.861507 -17.861507 5.6067804 -3.9412007 5.9874844 14.774057 -17.861507 0 918500 -17.86166 -17.86166 -0.14585351 -0.20861235 -0.2722443 0.043296118 -17.86166 0 918600 -17.861666 -17.861666 -0.0033401985 -0.009509689 -0.019841906 0.019331 -17.861666 0 918700 -17.861666 -17.861666 -0.041381527 -0.036007956 -0.058758435 -0.02937819 -17.861666 0 918800 -17.861666 -17.861666 0.0011051914 0.0022345533 0.0025094661 -0.0014284451 -17.861666 0 918885 -17.861666 -17.861666 3.8571505e-06 -9.5144188e-05 -0.00010767161 0.00021438725 -17.861666 0 Loop time of 0.905834 on 1 procs for 443 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 = -17.8615069832 -17.8616663415 -17.8616663415 Force two-norm initial, final = 0.0707358 1.21302e-06 Force max component initial, final = 0.0627123 9.09998e-07 Final line search alpha, max atom move = 1 9.09998e-07 Iterations, force evaluations = 443 883 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84663 | 0.84663 | 0.84663 | 0.0 | 93.46 Neigh | 0.0098729 | 0.0098729 | 0.0098729 | 0.0 | 1.09 Comm | 0.01245 | 0.01245 | 0.01245 | 0.0 | 1.37 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.08 Other | | 0.03608 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 918885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918885 -17.85846 -17.85846 3.4058963 -3.0739966 3.476445 9.8152406 -17.85846 0 918900 -17.858519 -17.858519 -2.7921065 -2.7199673 -0.55222757 -5.1041247 -17.858519 0 919000 -17.858531 -17.858531 0.0086354403 0.00489444 0.014523215 0.0064886661 -17.858531 0 919100 -17.858531 -17.858531 0.0099288918 0.021850098 0.012845536 -0.0049089581 -17.858531 0 919200 -17.858531 -17.858531 -0.0011382699 -0.0020812726 -0.00033159486 -0.0010019424 -17.858531 0 919300 -17.858531 -17.858531 -0.00029555368 -2.9667905e-05 -0.00035979069 -0.00049720246 -17.858531 0 919374 -17.858531 -17.858531 -4.9356e-05 5.3326468e-05 -2.0924593e-05 -0.00018046987 -17.858531 0 Loop time of 1.13091 on 1 procs for 489 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 = -17.8584603692 -17.8585309624 -17.8585309624 Force two-norm initial, final = 0.0467708 8.26882e-07 Force max component initial, final = 0.0416703 7.66159e-07 Final line search alpha, max atom move = 1 7.66159e-07 Iterations, force evaluations = 489 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0503 | 1.0503 | 1.0503 | 0.0 | 92.87 Neigh | 0.0042675 | 0.0042675 | 0.0042675 | 0.0 | 0.38 Comm | 0.013278 | 0.013278 | 0.013278 | 0.0 | 1.17 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.07 Other | | 0.06224 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 919374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919374 -17.856937 -17.856937 1.4403887 -1.6597619 1.3942852 4.5866429 -17.856937 0 919400 -17.856951 -17.856951 -0.96377417 -0.87798299 -1.0466002 -0.96673933 -17.856951 0 919500 -17.856952 -17.856952 0.021071139 0.00062843157 0.020210813 0.042374173 -17.856952 0 919600 -17.856952 -17.856952 -0.0016908296 0.010154226 -0.0090266681 -0.0062000463 -17.856952 0 919700 -17.856952 -17.856952 -0.0076240697 -0.014831555 -0.001157963 -0.0068826911 -17.856952 0 919800 -17.856952 -17.856952 0.0015240417 0.00077189372 0.0032758019 0.00052442953 -17.856952 0 919857 -17.856952 -17.856952 0.00024532963 0.00037905821 0.00016289497 0.00019403571 -17.856952 0 Loop time of 1.01558 on 1 procs for 483 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 = -17.8569370318 -17.8569524261 -17.8569524261 Force two-norm initial, final = 0.0218481 2.29977e-06 Force max component initial, final = 0.0194745 1.60956e-06 Final line search alpha, max atom move = 1 1.60956e-06 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95972 | 0.95972 | 0.95972 | 0.0 | 94.50 Neigh | 0.0034068 | 0.0034068 | 0.0034068 | 0.0 | 0.34 Comm | 0.01238 | 0.01238 | 0.01238 | 0.0 | 1.22 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00062919 | 0.00062919 | 0.00062919 | 0.0 | 0.06 Other | | 0.0393 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 919857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919857 -17.856995 -17.856995 0.19079806 0.77824604 0.25762284 -0.4634747 -17.856995 0 919900 -17.856995 -17.856995 0.0024126585 0.003158577 -0.00049236416 0.0045717628 -17.856995 0 919966 -17.856995 -17.856995 -0.0005643567 -0.0007962982 -0.00041692294 -0.00047984894 -17.856995 0 Loop time of 0.235038 on 1 procs for 109 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 = -17.8569949592 -17.8569951856 -17.8569951856 Force two-norm initial, final = 0.00402388 5.01033e-06 Force max component initial, final = 0.00330452 3.38115e-06 Final line search alpha, max atom move = 1 3.38115e-06 Iterations, force evaluations = 109 217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22111 | 0.22111 | 0.22111 | 0.0 | 94.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034795 | 0.0034795 | 0.0034795 | 0.0 | 1.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.01 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.10 Other | | 0.01019 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919966 -17.858632 -17.858632 -2.1317271 1.4872826 -2.1248521 -5.757612 -17.858632 0 920000 -17.858657 -17.858657 -0.052722312 -0.13463277 0.048309405 -0.071843568 -17.858657 0 920100 -17.858659 -17.858659 -0.012157983 0.073253397 0.12055476 -0.2302821 -17.858659 0 920200 -17.858659 -17.858659 0.046024072 0.066720157 0.054953356 0.016398702 -17.858659 0 920300 -17.858659 -17.858659 -0.063585066 -0.070256111 -0.070921629 -0.049577457 -17.858659 0 920400 -17.858659 -17.858659 -0.002194006 -0.010560915 -0.0014370314 0.0054159286 -17.858659 0 920500 -17.858659 -17.858659 -0.021134276 -0.0026385748 -0.023720091 -0.037044164 -17.858659 0 920600 -17.858659 -17.858659 0.0015315039 0.0016435292 0.0040414103 -0.0010904279 -17.858659 0 920700 -17.858659 -17.858659 -2.4065439e-05 -0.0002445351 -9.211843e-05 0.00026445722 -17.858659 0 920800 -17.858659 -17.858659 -0.00014886198 -0.00015383545 -0.00013940846 -0.00015334202 -17.858659 0 920900 -17.858659 -17.858659 -5.5120585e-06 7.7266498e-05 3.6023903e-05 -0.00012982658 -17.858659 0 921000 -17.858659 -17.858659 5.3796967e-05 6.7602926e-05 5.1835149e-05 4.1952825e-05 -17.858659 0 921001 -17.858659 -17.858659 -5.9482877e-06 1.3047494e-05 3.3266784e-06 -3.4219035e-05 -17.858659 0 Loop time of 2.36584 on 1 procs for 1035 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 = -17.858631967 -17.8586588574 -17.8586588574 Force two-norm initial, final = 0.0272306 1.76738e-07 Force max component initial, final = 0.0244476 1.45299e-07 Final line search alpha, max atom move = 1 1.45299e-07 Iterations, force evaluations = 1035 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2022 | 2.2022 | 2.2022 | 0.0 | 93.08 Neigh | 0.0044463 | 0.0044463 | 0.0044463 | 0.0 | 0.19 Comm | 0.040932 | 0.040932 | 0.040932 | 0.0 | 1.73 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.01 Modify | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 0.06 Other | | 0.1165 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921001 -17.861875 -17.861875 -2.8582275 4.2190624 -3.2970927 -9.4966522 -17.861875 0 921100 -17.861951 -17.861951 0.040136091 0.19683869 -0.23276782 0.15633741 -17.861951 0 921200 -17.861952 -17.861952 0.19581307 0.14222392 0.37247795 0.072737328 -17.861952 0 921300 -17.861953 -17.861953 0.032481182 0.03564554 -0.085842276 0.14764028 -17.861953 0 921400 -17.861954 -17.861954 0.028790405 -0.026369906 0.090956095 0.021785027 -17.861954 0 921500 -17.861954 -17.861954 0.009648159 0.031457941 -0.0032258824 0.00071241832 -17.861954 0 921600 -17.861954 -17.861954 0.0033069469 -0.0034789458 0.0079148809 0.0054849056 -17.861954 0 921700 -17.861954 -17.861954 0.0022461228 0.00520559 -0.0014786673 0.0030114456 -17.861954 0 921800 -17.861954 -17.861954 -9.5769378e-05 -0.00011937019 -0.00011682064 -5.1117313e-05 -17.861954 0 921861 -17.861954 -17.861954 4.6404056e-05 4.8013502e-05 4.4518472e-05 4.6680193e-05 -17.861954 0 Loop time of 1.74421 on 1 procs for 860 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 = -17.8618748546 -17.8619540055 -17.8619540055 Force two-norm initial, final = 0.0470391 5.41539e-07 Force max component initial, final = 0.0403204 2.03821e-07 Final line search alpha, max atom move = 1 2.03821e-07 Iterations, force evaluations = 860 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6493 | 1.6493 | 1.6493 | 0.0 | 94.56 Neigh | 0.0055742 | 0.0055742 | 0.0055742 | 0.0 | 0.32 Comm | 0.022319 | 0.022319 | 0.022319 | 0.0 | 1.28 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0011282 | 0.0011282 | 0.0011282 | 0.0 | 0.06 Other | | 0.06561 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 921861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921861 -17.8665 -17.8665 -4.7982131 4.9708681 -5.6012033 -13.764304 -17.8665 0 921900 -17.866647 -17.866647 -0.81795764 -0.08488914 -0.82821803 -1.5407657 -17.866647 0 922000 -17.866658 -17.866658 -0.049290957 0.096434743 -0.59788923 0.35358162 -17.866658 0 922100 -17.866662 -17.866662 0.16913179 0.10711268 0.025944095 0.37433859 -17.866662 0 922200 -17.866663 -17.866663 0.010502174 0.12535022 -0.030653025 -0.063190673 -17.866663 0 922300 -17.866664 -17.866664 0.040974395 0.035160666 0.064031123 0.023731396 -17.866664 0 922400 -17.866664 -17.866664 0.0013433374 -0.0033333279 0.0053091324 0.0020542076 -17.866664 0 922500 -17.866664 -17.866664 8.2370857e-05 -0.00024986934 0.00023215095 0.00026483096 -17.866664 0 922505 -17.866664 -17.866664 -0.0001546409 -5.9073979e-05 -0.00060930326 0.00020445453 -17.866664 0 Loop time of 1.36046 on 1 procs for 644 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 = -17.8665000256 -17.8666637793 -17.8666637793 Force two-norm initial, final = 0.0675718 2.75063e-06 Force max component initial, final = 0.0584343 2.58641e-06 Final line search alpha, max atom move = 1 2.58641e-06 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2779 | 1.2779 | 1.2779 | 0.0 | 93.93 Neigh | 0.009155 | 0.009155 | 0.009155 | 0.0 | 0.67 Comm | 0.018658 | 0.018658 | 0.018658 | 0.0 | 1.37 Output | 0.00020814 | 0.00020814 | 0.00020814 | 0.0 | 0.02 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.07 Other | | 0.05355 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 922505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922505 -17.872239 -17.872239 -7.4603656 5.0889525 -8.6262667 -18.843783 -17.872239 0 922600 -17.872514 -17.872514 -0.017954994 0.0089897042 0.054884603 -0.11773929 -17.872514 0 922700 -17.872515 -17.872515 -0.076366521 -0.12033318 0.017662276 -0.12642866 -17.872515 0 922800 -17.872515 -17.872515 -0.053664977 -0.066325604 -0.027081962 -0.067587364 -17.872515 0 922900 -17.872515 -17.872515 -0.018269181 -0.023501507 -0.014769658 -0.016536379 -17.872515 0 923000 -17.872515 -17.872515 -0.0051961221 0.010731952 -0.017399738 -0.0089205793 -17.872515 0 923100 -17.872515 -17.872515 0.0031512002 0.0035137672 0.0055140792 0.00042575425 -17.872515 0 923200 -17.872515 -17.872515 0.00090102191 0.0026161555 -0.0012523559 0.0013392661 -17.872515 0 923276 -17.872515 -17.872515 7.2331175e-05 2.285978e-05 0.00010210187 9.2031875e-05 -17.872515 0 Loop time of 1.70629 on 1 procs for 771 steps with 116 atoms 91.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8722394201 -17.8725150613 -17.8725150613 Force two-norm initial, final = 0.0917833 8.18855e-07 Force max component initial, final = 0.0799859 4.3332e-07 Final line search alpha, max atom move = 0.5 2.1666e-07 Iterations, force evaluations = 771 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6061 | 1.6061 | 1.6061 | 0.0 | 94.13 Neigh | 0.014838 | 0.014838 | 0.014838 | 0.0 | 0.87 Comm | 0.021964 | 0.021964 | 0.021964 | 0.0 | 1.29 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.0010457 | 0.0010457 | 0.0010457 | 0.0 | 0.06 Other | | 0.06223 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 923276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923276 -17.878588 -17.878588 -7.9708139 5.7245123 -9.4545186 -20.182435 -17.878588 0 923300 -17.878868 -17.878868 1.3347848 6.3016673 0.97417643 -3.2714893 -17.878868 0 923400 -17.878909 -17.878909 -0.019941989 0.012386182 -0.07996723 0.0077550802 -17.878909 0 923500 -17.878909 -17.878909 6.6058164e-05 0.0013142071 -0.0062302426 0.00511421 -17.878909 0 923600 -17.87891 -17.87891 -0.00073411588 -0.00074549124 -0.00047763095 -0.00097922544 -17.87891 0 923700 -17.87891 -17.87891 -6.9959e-05 0.00012781227 -0.00061392892 0.00027623966 -17.87891 0 923756 -17.87891 -17.87891 0.00098596711 0.00031120143 0.0019583409 0.00068835903 -17.87891 0 Loop time of 1.53892 on 1 procs for 480 steps with 116 atoms 65.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.878587781 -17.878909507 -17.878909507 Force two-norm initial, final = 0.0989496 8.93809e-06 Force max component initial, final = 0.085648 8.30931e-06 Final line search alpha, max atom move = 1 8.30931e-06 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4716 | 1.4716 | 1.4716 | 0.0 | 95.63 Neigh | 0.013397 | 0.013397 | 0.013397 | 0.0 | 0.87 Comm | 0.014435 | 0.014435 | 0.014435 | 0.0 | 0.94 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.04 Other | | 0.03875 | | | 2.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 32 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 923756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923756 -17.884557 -17.884557 -6.6564471 8.6301501 -10.878241 -17.72125 -17.884557 0 923800 -17.884811 -17.884811 -1.1441401 -1.7489023 1.3101656 -2.9936836 -17.884811 0 923900 -17.884824 -17.884824 -0.0018962201 0.039787518 0.0023742033 -0.047850381 -17.884824 0 924000 -17.884824 -17.884824 -0.0025470418 -0.015928111 0.0083584291 -7.144352e-05 -17.884824 0 924100 -17.884824 -17.884824 0.00024776594 0.00027041598 -2.8303231e-05 0.00050118507 -17.884824 0 924141 -17.884824 -17.884824 -3.1352861e-07 -3.4659439e-06 -5.8161629e-06 8.341521e-06 -17.884824 0 Loop time of 1.157 on 1 procs for 385 steps with 116 atoms 67.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8845573844 -17.8848240616 -17.8848240616 Force two-norm initial, final = 0.0966384 1.04304e-07 Force max component initial, final = 0.0751849 3.53921e-08 Final line search alpha, max atom move = 0.5 1.76961e-08 Iterations, force evaluations = 385 764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0688 | 1.0688 | 1.0688 | 0.0 | 92.38 Neigh | 0.015007 | 0.015007 | 0.015007 | 0.0 | 1.30 Comm | 0.026209 | 0.026209 | 0.026209 | 0.0 | 2.27 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.05 Other | | 0.0463 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 37 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 924141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 924141 -17.888717 -17.888717 -4.9304078 9.2891437 -11.762617 -12.31775 -17.888717 0 924200 -17.888845 -17.888845 0.062534884 0.79893174 -0.50079983 -0.11052726 -17.888845 0 924300 -17.88885 -17.88885 0.0044067977 0.15217228 -0.4119471 0.27299522 -17.88885 0 924400 -17.888851 -17.888851 -0.06722649 0.041674804 -0.19601229 -0.047341986 -17.888851 0 924500 -17.888851 -17.888851 0.010668957 0.0098379514 0.014216128 0.0079527923 -17.888851 0 924600 -17.888851 -17.888851 0.021236853 0.0059996841 0.022066496 0.035644378 -17.888851 0 924700 -17.888851 -17.888851 -0.0019920424 -0.0043481647 0.0097975261 -0.011425488 -17.888851 0 924800 -17.888851 -17.888851 -0.00060810287 0.0023660644 -0.005441323 0.00125095 -17.888851 0 924900 -17.888851 -17.888851 0.00035749349 0.0015615796 -0.0010414514 0.0005523523 -17.888851 0 925000 -17.888851 -17.888851 0.001486204 -0.0047920583 0.0058168779 0.0034337923 -17.888851 0 925072 -17.888851 -17.888851 2.0583559e-05 0.00028341195 -0.00028203623 6.0374951e-05 -17.888851 0 Loop time of 2.64795 on 1 procs for 931 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 = -17.8887166165 -17.8888514258 -17.8888514258 Force two-norm initial, final = 0.0829315 2.23907e-06 Force max component initial, final = 0.0522492 1.20171e-06 Final line search alpha, max atom move = 1 1.20171e-06 Iterations, force evaluations = 931 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2371 | 2.2371 | 2.2371 | 0.0 | 84.48 Neigh | 0.026877 | 0.026877 | 0.026877 | 0.0 | 1.01 Comm | 0.032298 | 0.032298 | 0.032298 | 0.0 | 1.22 Output | 0.0092125 | 0.0092125 | 0.0092125 | 0.0 | 0.35 Modify | 0.25543 | 0.25543 | 0.25543 | 0.0 | 9.65 Other | | 0.08703 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925072 -17.889376 -17.889376 -0.21038934 11.947847 -11.0679 -1.5111155 -17.889376 0 925100 -17.88939 -17.88939 0.05971108 -0.073236 0.26993919 -0.017569951 -17.88939 0 925200 -17.889391 -17.889391 -0.01938799 -0.012929003 -0.0066037083 -0.038631259 -17.889391 0 925300 -17.889391 -17.889391 0.0020285003 -0.00074414928 0.0042379096 0.0025917407 -17.889391 0 925400 -17.889391 -17.889391 -0.00068073643 -0.00016746055 -0.0013387705 -0.00053597823 -17.889391 0 925499 -17.889391 -17.889391 -0.00032886115 0.00012622999 -0.00028499818 -0.00082781526 -17.889391 0 Loop time of 0.977254 on 1 procs for 427 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8893761129 -17.8893905332 -17.8893905332 Force two-norm initial, final = 0.0693819 3.76279e-06 Force max component initial, final = 0.0506728 3.51097e-06 Final line search alpha, max atom move = 1 3.51097e-06 Iterations, force evaluations = 427 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92749 | 0.92749 | 0.92749 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011208 | 0.011208 | 0.011208 | 0.0 | 1.15 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00053859 | 0.00053859 | 0.00053859 | 0.0 | 0.06 Other | | 0.03793 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 925499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925499 -17.884985 -17.884985 5.1100584 12.442957 -10.811915 13.699134 -17.884985 0 925500 -17.885002 -17.885002 -4.5794769 -2.2441567 -6.7598452 -4.7344287 -17.885002 0 925600 -17.885138 -17.885138 -0.23281338 -0.70137464 0.2046054 -0.2016709 -17.885138 0 925700 -17.885139 -17.885139 -0.12747646 0.077996373 -0.31019491 -0.15023083 -17.885139 0 925800 -17.88514 -17.88514 0.00097413085 -0.046828437 0.030426279 0.01932455 -17.88514 0 925900 -17.88514 -17.88514 0.0014288173 0.0014525565 0.0010374715 0.0017964239 -17.88514 0 926000 -17.88514 -17.88514 0.00044398084 0.00062329636 0.00032583963 0.00038280653 -17.88514 0 926100 -17.88514 -17.88514 4.4981484e-06 -3.3603318e-06 1.9931454e-05 -3.0766765e-06 -17.88514 0 926102 -17.88514 -17.88514 -2.2853317e-05 1.1432366e-05 -0.00012864615 4.8653837e-05 -17.88514 0 Loop time of 1.42328 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 = -17.884985329 -17.8851397947 -17.8851397947 Force two-norm initial, final = 0.0916258 5.8783e-07 Force max component initial, final = 0.0580999 5.45823e-07 Final line search alpha, max atom move = 1 5.45823e-07 Iterations, force evaluations = 603 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3445 | 1.3445 | 1.3445 | 0.0 | 94.46 Neigh | 0.0091069 | 0.0091069 | 0.0091069 | 0.0 | 0.64 Comm | 0.016006 | 0.016006 | 0.016006 | 0.0 | 1.12 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.01 Modify | 0.00066066 | 0.00066066 | 0.00066066 | 0.0 | 0.05 Other | | 0.05287 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 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 : 926102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926102 -17.875231 -17.875231 11.442181 11.953928 -8.8232004 31.195815 -17.875231 0 926200 -17.875933 -17.875933 -0.59524208 -1.1861954 -0.23708422 -0.36244664 -17.875933 0 926300 -17.875936 -17.875936 0.045536428 0.14015159 0.16544194 -0.16898425 -17.875936 0 926400 -17.875936 -17.875936 0.10836842 0.10814168 0.027940106 0.18902348 -17.875936 0 926500 -17.875937 -17.875937 -0.0022477791 -0.0015129797 0.0026258463 -0.0078562039 -17.875937 0 926600 -17.875937 -17.875937 0.0017985035 0.0027998707 0.0017721142 0.00082352555 -17.875937 0 926617 -17.875937 -17.875937 5.5427346e-05 -0.00017523741 4.6900511e-05 0.00029461893 -17.875937 0 Loop time of 1.18702 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 = -17.8752310942 -17.8759365311 -17.8759365311 Force two-norm initial, final = 0.148863 2.0784e-06 Force max component initial, final = 0.132324 1.24957e-06 Final line search alpha, max atom move = 1 1.24957e-06 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1037 | 1.1037 | 1.1037 | 0.0 | 92.98 Neigh | 0.021558 | 0.021558 | 0.021558 | 0.0 | 1.82 Comm | 0.015329 | 0.015329 | 0.015329 | 0.0 | 1.29 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00065541 | 0.00065541 | 0.00065541 | 0.0 | 0.06 Other | | 0.04564 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 926617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926617 -17.86149 -17.86149 17.878253 11.634309 -5.7258789 47.726328 -17.86149 0 926700 -17.862974 -17.862974 -0.14097267 -0.18314553 -0.1393752 -0.10039727 -17.862974 0 926800 -17.862997 -17.862997 0.035419182 0.11400355 -0.1417963 0.13405031 -17.862997 0 926900 -17.862997 -17.862997 0.0098713193 -0.033953278 -0.054470481 0.11803772 -17.862997 0 927000 -17.862998 -17.862998 -0.001716389 -0.001586226 -0.0014140719 -0.0021488692 -17.862998 0 927100 -17.862998 -17.862998 -0.00040981413 -0.00031707802 -0.00041169492 -0.00050066946 -17.862998 0 927200 -17.862998 -17.862998 -0.00015519525 -9.304795e-05 -0.00017825121 -0.00019428659 -17.862998 0 927231 -17.862998 -17.862998 1.089529e-05 1.1169279e-05 1.0524608e-05 1.0991984e-05 -17.862998 0 Loop time of 1.41113 on 1 procs for 614 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8614902012 -17.8629975487 -17.8629975487 Force two-norm initial, final = 0.213411 1.052e-07 Force max component initial, final = 0.202506 4.74152e-08 Final line search alpha, max atom move = 1 4.74152e-08 Iterations, force evaluations = 614 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3098 | 1.3098 | 1.3098 | 0.0 | 92.82 Neigh | 0.02736 | 0.02736 | 0.02736 | 0.0 | 1.94 Comm | 0.018602 | 0.018602 | 0.018602 | 0.0 | 1.32 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00080705 | 0.00080705 | 0.00080705 | 0.0 | 0.06 Other | | 0.05441 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 927231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927231 -17.846053 -17.846053 20.59761 7.6774392 -3.3601349 57.475525 -17.846053 0 927300 -17.848085 -17.848085 -2.3872363 -0.70508049 -3.269803 -3.1868254 -17.848085 0 927400 -17.848135 -17.848135 0.23831045 0.10610294 0.79181947 -0.18299106 -17.848135 0 927500 -17.848136 -17.848136 -0.080636241 -0.042892454 -0.18351865 -0.01549762 -17.848136 0 927600 -17.848136 -17.848136 -0.067732092 -0.06302403 -0.071356248 -0.068815998 -17.848136 0 927700 -17.848136 -17.848136 -0.018102008 -0.018365812 -0.023216931 -0.012723281 -17.848136 0 927800 -17.848136 -17.848136 0.00070711956 0.0011048718 0.00093797793 7.8508946e-05 -17.848136 0 927900 -17.848136 -17.848136 -0.00020872633 -0.0025473234 -0.0035213683 0.0054425127 -17.848136 0 927955 -17.848136 -17.848136 3.7252144e-06 -5.3295665e-05 8.7441129e-05 -2.2969821e-05 -17.848136 0 Loop time of 1.64514 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 = -17.8460534301 -17.8481363904 -17.8481363904 Force two-norm initial, final = 0.25087 5.87366e-07 Force max component initial, final = 0.243993 3.71427e-07 Final line search alpha, max atom move = 1 3.71427e-07 Iterations, force evaluations = 724 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5317 | 1.5317 | 1.5317 | 0.0 | 93.11 Neigh | 0.02794 | 0.02794 | 0.02794 | 0.0 | 1.70 Comm | 0.021057 | 0.021057 | 0.021057 | 0.0 | 1.28 Output | 0.0001781 | 0.0001781 | 0.0001781 | 0.0 | 0.01 Modify | 0.00091791 | 0.00091791 | 0.00091791 | 0.0 | 0.06 Other | | 0.06333 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 927955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 927955 -17.830611 -17.830611 20.010953 3.5789328 -2.8914134 59.34534 -17.830611 0 928000 -17.83273 -17.83273 -1.6740897 -1.0972871 -1.7907772 -2.1342048 -17.83273 0 928100 -17.832855 -17.832855 -0.42688439 -0.93319951 -0.2889484 -0.058505264 -17.832855 0 928200 -17.832859 -17.832859 0.26351641 0.100425 0.40206237 0.28806188 -17.832859 0 928300 -17.832859 -17.832859 -0.064928934 -0.050447353 -0.1346502 -0.0096892501 -17.832859 0 928400 -17.83286 -17.83286 -0.040032527 -0.051063413 -0.053829359 -0.01520481 -17.83286 0 928500 -17.83286 -17.83286 0.048920694 0.040116547 0.028368925 0.07827661 -17.83286 0 928600 -17.83286 -17.83286 -0.039670521 -0.043988344 -0.028879978 -0.046143241 -17.83286 0 928700 -17.83286 -17.83286 -0.0032953522 -0.0016445356 -0.021153521 0.012912 -17.83286 0 928800 -17.83286 -17.83286 0.0011960785 0.0032477975 0.0064091164 -0.0060686784 -17.83286 0 928900 -17.83286 -17.83286 -0.0013672039 -0.0080277043 -0.0071081025 0.011034195 -17.83286 0 929000 -17.83286 -17.83286 0.00040564183 0.0035364325 0.0012226693 -0.0035421763 -17.83286 0 929100 -17.83286 -17.83286 6.7089248e-05 0.00025846364 -0.00024014795 0.00018295205 -17.83286 0 929158 -17.83286 -17.83286 0.00027642694 -0.00065639346 0.00035002918 0.0011356451 -17.83286 0 Loop time of 2.71406 on 1 procs for 1203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8306110115 -17.8328599335 -17.8328599335 Force two-norm initial, final = 0.257384 5.84112e-06 Force max component initial, final = 0.25208 4.82347e-06 Final line search alpha, max atom move = 1 4.82347e-06 Iterations, force evaluations = 1203 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5447 | 2.5447 | 2.5447 | 0.0 | 93.76 Neigh | 0.02917 | 0.02917 | 0.02917 | 0.0 | 1.07 Comm | 0.03362 | 0.03362 | 0.03362 | 0.0 | 1.24 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.01 Modify | 0.0014462 | 0.0014462 | 0.0014462 | 0.0 | 0.05 Other | | 0.1049 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 62 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929158 -17.816256 -17.816256 18.877772 0.33125473 -1.9683984 58.27046 -17.816256 0 929200 -17.818199 -17.818199 -0.32091723 -0.34391131 -0.50785955 -0.11098083 -17.818199 0 929300 -17.818345 -17.818345 0.9605501 -2.6799332 4.0582514 1.5033322 -17.818345 0 929400 -17.818349 -17.818349 -0.0094828005 0.0039364335 0.0097682131 -0.042153048 -17.818349 0 929500 -17.818349 -17.818349 -0.00028445625 -0.0027506313 -0.0071361372 0.0090333998 -17.818349 0 929600 -17.818349 -17.818349 -0.0023732424 -7.9858823e-05 -0.0045970325 -0.002442836 -17.818349 0 929700 -17.818349 -17.818349 -0.0024806354 -0.0017917873 -0.0034349678 -0.0022151512 -17.818349 0 929800 -17.818349 -17.818349 -5.7699736e-05 -8.7185497e-05 -3.1119758e-05 -5.4793952e-05 -17.818349 0 929857 -17.818349 -17.818349 -6.4411691e-05 -6.7544331e-05 -5.4693645e-05 -7.0997096e-05 -17.818349 0 Loop time of 1.58528 on 1 procs for 699 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8162558666 -17.8183494625 -17.8183494625 Force two-norm initial, final = 0.252147 4.79282e-07 Force max component initial, final = 0.247673 3.01741e-07 Final line search alpha, max atom move = 1 3.01741e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4712 | 1.4712 | 1.4712 | 0.0 | 92.81 Neigh | 0.029618 | 0.029618 | 0.029618 | 0.0 | 1.87 Comm | 0.020824 | 0.020824 | 0.020824 | 0.0 | 1.31 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00090957 | 0.00090957 | 0.00090957 | 0.0 | 0.06 Other | | 0.06251 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 66 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 929857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929857 -17.803399 -17.803399 18.752246 1.141941 -0.87173805 55.986535 -17.803399 0 929900 -17.805139 -17.805139 -3.0068934 -0.43769579 -5.6447917 -2.9381927 -17.805139 0 930000 -17.805272 -17.805272 0.74375768 1.1179385 0.78587893 0.32745565 -17.805272 0 930100 -17.805273 -17.805273 -0.075203529 -0.21927274 -0.16618706 0.15984921 -17.805273 0 930200 -17.805274 -17.805274 0.0034702947 0.048422101 0.015968492 -0.053979709 -17.805274 0 930300 -17.805274 -17.805274 0.0055103392 0.0069392387 0.019882039 -0.010290261 -17.805274 0 930400 -17.805274 -17.805274 -0.012356933 0.00081248744 -0.023119471 -0.014763816 -17.805274 0 930500 -17.805274 -17.805274 -0.0013263233 0.002674817 -0.0054149327 -0.0012388542 -17.805274 0 930577 -17.805274 -17.805274 0.00017170579 0.00057770945 0.00036025525 -0.00042284734 -17.805274 0 Loop time of 1.63259 on 1 procs for 720 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8033989839 -17.8052740261 -17.8052740261 Force two-norm initial, final = 0.242103 4.77364e-06 Force max component initial, final = 0.238107 2.45867e-06 Final line search alpha, max atom move = 1 2.45867e-06 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5181 | 1.5181 | 1.5181 | 0.0 | 92.98 Neigh | 0.027214 | 0.027214 | 0.027214 | 0.0 | 1.67 Comm | 0.021382 | 0.021382 | 0.021382 | 0.0 | 1.31 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.06 Other | | 0.06485 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 930577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930577 -17.792282 -17.792282 15.510572 -1.9213639 -0.75013437 49.203213 -17.792282 0 930600 -17.793583 -17.793583 0.52778009 0.77426257 -0.32735187 1.1364296 -17.793583 0 930700 -17.793747 -17.793747 -1.6924575 -1.6754039 -0.56521506 -2.8367536 -17.793747 0 930800 -17.793757 -17.793757 -0.068401618 -0.62398801 0.38019333 0.038589833 -17.793757 0 930900 -17.793758 -17.793758 0.044219608 0.16262221 0.057554754 -0.087518138 -17.793758 0 931000 -17.793758 -17.793758 0.014571849 0.014689804 0.028633903 0.00039183887 -17.793758 0 931100 -17.793758 -17.793758 0.024445345 0.0087809007 0.026232885 0.038322249 -17.793758 0 931200 -17.793758 -17.793758 -0.034588294 -0.028967952 -0.053128163 -0.021668768 -17.793758 0 931300 -17.793758 -17.793758 -0.00036614543 0.0010864149 -0.0055691556 0.0033843045 -17.793758 0 931400 -17.793758 -17.793758 0.0027218185 0.0026597058 0.00060917769 0.0048965719 -17.793758 0 931500 -17.793758 -17.793758 0.00035507837 0.00042809246 0.0006247637 1.2378959e-05 -17.793758 0 931530 -17.793758 -17.793758 0.00099009881 0.0010329724 0.00063487247 0.0013024516 -17.793758 0 Loop time of 2.15816 on 1 procs for 953 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7922819379 -17.7937583178 -17.7937583178 Force two-norm initial, final = 0.213015 7.60038e-06 Force max component initial, final = 0.209386 5.54245e-06 Final line search alpha, max atom move = 1 5.54245e-06 Iterations, force evaluations = 953 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0172 | 2.0172 | 2.0172 | 0.0 | 93.47 Neigh | 0.026114 | 0.026114 | 0.026114 | 0.0 | 1.21 Comm | 0.027556 | 0.027556 | 0.027556 | 0.0 | 1.28 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0012281 | 0.0012281 | 0.0012281 | 0.0 | 0.06 Other | | 0.08581 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 61 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931530 -17.794659 -17.794659 -0.37433028 0.47658457 0.81070946 -2.4102849 -17.794659 0 931600 -17.794665 -17.794665 0.021553867 0.013656877 0.036956354 0.014048369 -17.794665 0 931700 -17.794665 -17.794665 -0.0016773058 -0.0049689616 -0.00069662204 0.00063366621 -17.794665 0 931800 -17.794665 -17.794665 -0.0011165307 -0.00039182315 -0.0021592127 -0.00079855614 -17.794665 0 931860 -17.794665 -17.794665 5.9162742e-05 -0.0007261717 0.0006279725 0.00027568743 -17.794665 0 Loop time of 0.785498 on 1 procs for 330 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7946587138 -17.7946647416 -17.7946647416 Force two-norm initial, final = 0.0112802 4.68286e-06 Force max component initial, final = 0.0102626 3.09183e-06 Final line search alpha, max atom move = 1 3.09183e-06 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74299 | 0.74299 | 0.74299 | 0.0 | 94.59 Neigh | 0.0016983 | 0.0016983 | 0.0016983 | 0.0 | 0.22 Comm | 0.0090957 | 0.0090957 | 0.0090957 | 0.0 | 1.16 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.05 Other | | 0.03126 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931860 -17.78362 -17.78362 13.266609 -2.5806547 -0.45445497 42.834938 -17.78362 0 931900 -17.784694 -17.784694 -0.055995893 -0.050907888 0.23948854 -0.35656833 -17.784694 0 932000 -17.784744 -17.784744 0.067276982 0.31950368 0.25066739 -0.36834013 -17.784744 0 932100 -17.784747 -17.784747 -0.036507975 0.015760502 0.15416473 -0.27944915 -17.784747 0 932200 -17.784748 -17.784748 -0.041757474 -0.11289271 0.25726747 -0.26964719 -17.784748 0 932300 -17.784749 -17.784749 0.0065540344 0.032199897 0.02734498 -0.039882773 -17.784749 0 932400 -17.784749 -17.784749 0.0051235748 0.0075812907 0.0067415028 0.0010479309 -17.784749 0 932500 -17.784749 -17.784749 8.8621137e-05 4.2446947e-05 2.4208478e-05 0.00019920799 -17.784749 0 932571 -17.784749 -17.784749 8.9212145e-08 -8.3257899e-07 -1.4451894e-06 2.5454048e-06 -17.784749 0 Loop time of 1.62141 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.7836198719 -17.7847485918 -17.7847485918 Force two-norm initial, final = 0.185655 4.27454e-08 Force max component initial, final = 0.18238 1.08374e-08 Final line search alpha, max atom move = 0.5 5.41871e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5105 | 1.5105 | 1.5105 | 0.0 | 93.16 Neigh | 0.021307 | 0.021307 | 0.021307 | 0.0 | 1.31 Comm | 0.026507 | 0.026507 | 0.026507 | 0.0 | 1.63 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.05 Other | | 0.06209 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 932571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932571 -17.775563 -17.775563 11.835682 -2.1107516 0.051395568 37.566401 -17.775563 0 932600 -17.776325 -17.776325 -0.6385304 -0.66073257 -0.61380292 -0.64105571 -17.776325 0 932700 -17.776412 -17.776412 0.90047014 0.85437476 0.19826982 1.6487658 -17.776412 0 932800 -17.776416 -17.776416 0.0072000264 0.0041281824 -0.019681525 0.037153422 -17.776416 0 932900 -17.776416 -17.776416 -0.076091137 -0.096365198 -0.038630301 -0.093277912 -17.776416 0 933000 -17.776417 -17.776417 -0.057777857 -0.062394554 -0.099766653 -0.011172365 -17.776417 0 933100 -17.776417 -17.776417 8.0626029e-05 0.00027304305 7.3763168e-05 -0.00010492813 -17.776417 0 933116 -17.776417 -17.776417 0.00022334313 0.0002386834 5.750681e-05 0.00037383918 -17.776417 0 Loop time of 1.24507 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 = -17.7755634078 -17.7764166068 -17.7764166068 Force two-norm initial, final = 0.162698 2.65685e-06 Force max component initial, final = 0.160024 1.59246e-06 Final line search alpha, max atom move = 1 1.59246e-06 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1628 | 1.1628 | 1.1628 | 0.0 | 93.39 Neigh | 0.018765 | 0.018765 | 0.018765 | 0.0 | 1.51 Comm | 0.015237 | 0.015237 | 0.015237 | 0.0 | 1.22 Output | 0.00011563 | 0.00011563 | 0.00011563 | 0.0 | 0.01 Modify | 0.00058985 | 0.00058985 | 0.00058985 | 0.0 | 0.05 Other | | 0.04757 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 40 Dangerous builds = 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 : 933116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933116 -17.768986 -17.768986 9.7027429 -2.0892626 0.095124897 31.102367 -17.768986 0 933200 -17.769566 -17.769566 0.052529327 0.18374034 0.33914986 -0.36530222 -17.769566 0 933300 -17.769576 -17.769576 0.19365531 0.12186676 0.20709844 0.25200075 -17.769576 0 933400 -17.769577 -17.769577 0.034880369 0.090892295 0.01543767 -0.0016888581 -17.769577 0 933500 -17.769577 -17.769577 0.026173134 0.066365546 -0.014365646 0.026519502 -17.769577 0 933600 -17.769577 -17.769577 0.036468944 0.017651987 0.096185686 -0.0044308408 -17.769577 0 933700 -17.769577 -17.769577 0.0021233959 0.0044601766 5.3694377e-05 0.0018563167 -17.769577 0 933800 -17.769577 -17.769577 0.0018581871 0.0040442639 0.00010961204 0.0014206854 -17.769577 0 933900 -17.769577 -17.769577 -0.00088335134 0.00050290161 -0.0012150784 -0.0019378773 -17.769577 0 934000 -17.769577 -17.769577 -0.000148737 0.00019802967 -0.0003919428 -0.00025229786 -17.769577 0 934100 -17.769577 -17.769577 -4.6655125e-06 6.4593713e-06 -2.1332213e-05 8.7630389e-07 -17.769577 0 934156 -17.769577 -17.769577 -5.8757012e-06 -1.0997763e-05 4.6984423e-06 -1.1327783e-05 -17.769577 0 Loop time of 2.3364 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7689859396 -17.7695773374 -17.7695773374 Force two-norm initial, final = 0.134808 9.16277e-08 Force max component initial, final = 0.132547 4.8275e-08 Final line search alpha, max atom move = 1 4.8275e-08 Iterations, force evaluations = 1040 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1923 | 2.1923 | 2.1923 | 0.0 | 93.83 Neigh | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.96 Comm | 0.028701 | 0.028701 | 0.028701 | 0.0 | 1.23 Output | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.01 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.06 Other | | 0.09126 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 48 Dangerous builds = 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 : 934156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934156 -17.763768 -17.763768 7.6768885 -1.8730192 0.099677305 24.804007 -17.763768 0 934200 -17.764129 -17.764129 1.106753 -0.52133789 6.4591596 -2.6175626 -17.764129 0 934300 -17.764149 -17.764149 -0.14291875 -0.11885991 -0.27979308 -0.030103253 -17.764149 0 934400 -17.764149 -17.764149 0.058513924 0.090829147 -0.013813058 0.098525682 -17.764149 0 934500 -17.764149 -17.764149 0.034928245 -0.011234143 0.029231852 0.086787026 -17.764149 0 934600 -17.764149 -17.764149 3.8677393e-06 -0.00020368163 -0.00032478309 0.00054006794 -17.764149 0 934700 -17.764149 -17.764149 9.922445e-06 6.0891388e-06 1.1659621e-05 1.2018575e-05 -17.764149 0 934747 -17.764149 -17.764149 -7.1511875e-07 -1.6114863e-06 7.2746304e-07 -1.261333e-06 -17.764149 0 Loop time of 1.35594 on 1 procs for 591 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.763767848 -17.7641489985 -17.7641489985 Force two-norm initial, final = 0.107583 1.05232e-08 Force max component initial, final = 0.105745 6.87239e-09 Final line search alpha, max atom move = 0.5 3.4362e-09 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2693 | 1.2693 | 1.2693 | 0.0 | 93.61 Neigh | 0.015997 | 0.015997 | 0.015997 | 0.0 | 1.18 Comm | 0.017071 | 0.017071 | 0.017071 | 0.0 | 1.26 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00078416 | 0.00078416 | 0.00078416 | 0.0 | 0.06 Other | | 0.05268 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 934747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934747 -17.759832 -17.759832 5.7639707 -1.5264619 0.082510368 18.735864 -17.759832 0 934800 -17.760042 -17.760042 -0.48392106 -0.59477897 -0.19610945 -0.66087476 -17.760042 0 934900 -17.760053 -17.760053 -0.019358883 -0.091088509 0.057949612 -0.024937751 -17.760053 0 935000 -17.760053 -17.760053 0.056130864 0.10330625 0.032051862 0.033034479 -17.760053 0 935100 -17.760053 -17.760053 0.012757309 -0.068517186 0.098357013 0.0084321013 -17.760053 0 935200 -17.760053 -17.760053 -0.0051392986 -0.0078393278 -0.003077921 -0.0045006471 -17.760053 0 935300 -17.760053 -17.760053 -0.0021365549 -0.0034105301 -0.0023101896 -0.00068894495 -17.760053 0 935400 -17.760053 -17.760053 -0.0029569433 -0.0037752074 -0.0050196133 -7.60093e-05 -17.760053 0 935500 -17.760053 -17.760053 0.00028826397 -0.00017414725 0.0012493985 -0.00021045936 -17.760053 0 935600 -17.760053 -17.760053 8.7707438e-06 1.4549638e-05 -2.5598481e-06 1.4322442e-05 -17.760053 0 935689 -17.760053 -17.760053 -7.5636395e-06 2.8604394e-05 -3.2620396e-05 -1.8674917e-05 -17.760053 0 Loop time of 2.11616 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7598321083 -17.7600528256 -17.7600528256 Force two-norm initial, final = 0.0813082 2.01972e-07 Force max component initial, final = 0.0798995 1.3914e-07 Final line search alpha, max atom move = 1 1.3914e-07 Iterations, force evaluations = 942 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.997 | 1.997 | 1.997 | 0.0 | 94.37 Neigh | 0.0097013 | 0.0097013 | 0.0097013 | 0.0 | 0.46 Comm | 0.025336 | 0.025336 | 0.025336 | 0.0 | 1.20 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.01 Modify | 0.0012214 | 0.0012214 | 0.0012214 | 0.0 | 0.06 Other | | 0.08265 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935689 -17.757116 -17.757116 3.9543772 -1.0988718 0.053693253 12.90831 -17.757116 0 935700 -17.757201 -17.757201 -0.11102858 0.20509149 -0.11085732 -0.42731991 -17.757201 0 935800 -17.757223 -17.757223 -0.003958846 -0.0011671727 0.0080361516 -0.018745517 -17.757223 0 935900 -17.757223 -17.757223 -0.0057207343 -0.010030505 -0.0054919284 -0.0016397691 -17.757223 0 936000 -17.757223 -17.757223 -0.0021519571 0.005616141 -0.0068731855 -0.0051988269 -17.757223 0 936100 -17.757223 -17.757223 0.001829613 0.0062092578 -0.0016689315 0.00094851264 -17.757223 0 936200 -17.757223 -17.757223 0.0010758093 0.0019485636 -0.0018631468 0.0031420111 -17.757223 0 936300 -17.757223 -17.757223 -0.00085838982 -0.0013430726 0.00013804385 -0.0013701407 -17.757223 0 936391 -17.757223 -17.757223 3.3941094e-05 0.00013278822 -3.7456652e-05 6.4917191e-06 -17.757223 0 Loop time of 1.62815 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7571164455 -17.7572229013 -17.7572229013 Force two-norm initial, final = 0.0560392 8.44202e-07 Force max component initial, final = 0.0550606 5.6651e-07 Final line search alpha, max atom move = 1 5.6651e-07 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5342 | 1.5342 | 1.5342 | 0.0 | 94.23 Neigh | 0.0098836 | 0.0098836 | 0.0098836 | 0.0 | 0.61 Comm | 0.019339 | 0.019339 | 0.019339 | 0.0 | 1.19 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.06 Other | | 0.0636 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 936391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936391 -17.755576 -17.755576 2.2321583 -0.62742891 0.019155308 7.3047484 -17.755576 0 936400 -17.7556 -17.7556 0.95238126 0.36131032 0.36235889 2.1334746 -17.7556 0 936500 -17.755611 -17.755611 -0.02834322 -0.0226127 -0.0082756102 -0.054141351 -17.755611 0 936600 -17.755611 -17.755611 -0.028715809 -0.035510474 -0.045117321 -0.0055196327 -17.755611 0 936700 -17.755611 -17.755611 -0.015037344 -0.020352338 -0.00072319995 -0.024036495 -17.755611 0 936800 -17.755611 -17.755611 -0.0069737268 0.01480919 -0.021709808 -0.014020563 -17.755611 0 936900 -17.755611 -17.755611 0.0023320999 0.0038875989 0.0061731944 -0.0030644937 -17.755611 0 937000 -17.755611 -17.755611 0.0020918044 0.0043070301 -0.00068255498 0.002650938 -17.755611 0 937100 -17.755611 -17.755611 -0.00028816716 -0.00061929557 -0.00013842781 -0.00010677809 -17.755611 0 937200 -17.755611 -17.755611 -8.3833318e-06 -2.3895953e-05 -4.6088059e-06 3.3547636e-06 -17.755611 0 937211 -17.755611 -17.755611 -4.4726938e-06 5.8460053e-06 -9.1549829e-06 -1.0109104e-05 -17.755611 0 Loop time of 1.88293 on 1 procs for 820 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7555762781 -17.7556109472 -17.7556109472 Force two-norm initial, final = 0.031716 6.38414e-08 Force max component initial, final = 0.0311637 4.31278e-08 Final line search alpha, max atom move = 1 4.31278e-08 Iterations, force evaluations = 820 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7815 | 1.7815 | 1.7815 | 0.0 | 94.61 Neigh | 0.0045893 | 0.0045893 | 0.0045893 | 0.0 | 0.24 Comm | 0.021985 | 0.021985 | 0.021985 | 0.0 | 1.17 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.05 Other | | 0.07374 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 937211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937211 -17.755186 -17.755186 0.57860611 -0.14158133 -0.017679828 1.8950795 -17.755186 0 937300 -17.755188 -17.755188 0.011188303 -0.011885906 0.04698433 -0.0015335153 -17.755188 0 937400 -17.755188 -17.755188 0.011408686 0.0059748754 0.02113423 0.0071169532 -17.755188 0 937500 -17.755188 -17.755188 0.003261561 -0.0070711394 0.0067141322 0.01014169 -17.755188 0 937600 -17.755189 -17.755189 -0.0047756634 -0.0058645352 -0.0024051674 -0.0060572877 -17.755189 0 937700 -17.755189 -17.755189 0.0015828033 0.00093514954 0.001107886 0.0027053744 -17.755189 0 937774 -17.755189 -17.755189 -0.00016320019 0.00019777357 0.00029239332 -0.00097976747 -17.755189 0 Loop time of 1.25668 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 = -17.7551861279 -17.7551885033 -17.7551885033 Force two-norm initial, final = 0.00822164 4.57299e-06 Force max component initial, final = 0.00808559 4.1803e-06 Final line search alpha, max atom move = 1 4.1803e-06 Iterations, force evaluations = 563 1125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1893 | 1.1893 | 1.1893 | 0.0 | 94.64 Neigh | 0.001641 | 0.001641 | 0.001641 | 0.0 | 0.13 Comm | 0.014908 | 0.014908 | 0.014908 | 0.0 | 1.19 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00078297 | 0.00078297 | 0.00078297 | 0.0 | 0.06 Other | | 0.04994 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 937774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937774 -17.75594 -17.75594 -1.0253853 0.335156 -0.054410421 -3.3569015 -17.75594 0 937800 -17.755947 -17.755947 0.12889583 0.099242678 0.14297723 0.14446759 -17.755947 0 937900 -17.755948 -17.755948 -0.097460477 -0.061923278 -0.16295737 -0.067500784 -17.755948 0 938000 -17.755948 -17.755948 0.017854694 0.043262486 0.017105592 -0.0068039943 -17.755948 0 938100 -17.755948 -17.755948 -0.0018216242 -0.0043358698 0.0031546169 -0.0042836197 -17.755948 0 938200 -17.755948 -17.755948 0.0039045353 0.0070540695 0.00099139809 0.0036681383 -17.755948 0 938300 -17.755948 -17.755948 -0.0016897604 -0.0019948182 -0.001729998 -0.0013444651 -17.755948 0 938303 -17.755948 -17.755948 -0.00023069362 0.00027661226 -0.0007779895 -0.00019070362 -17.755948 0 Loop time of 1.18864 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 = -17.7559402139 -17.7559477993 -17.7559477993 Force two-norm initial, final = 0.0145956 4.12708e-06 Force max component initial, final = 0.014323 3.31934e-06 Final line search alpha, max atom move = 1 3.31934e-06 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.124 | 1.124 | 1.124 | 0.0 | 94.56 Neigh | 0.0020511 | 0.0020511 | 0.0020511 | 0.0 | 0.17 Comm | 0.014169 | 0.014169 | 0.014169 | 0.0 | 1.19 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.05 Other | | 0.04765 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938303 -17.757853 -17.757853 -2.5979619 0.78086563 -0.090916403 -8.4838351 -17.757853 0 938400 -17.7579 -17.7579 -0.13393803 -0.004013302 -0.24991897 -0.14788182 -17.7579 0 938500 -17.757901 -17.757901 -0.05568681 -0.088002016 0.0086892888 -0.087747702 -17.757901 0 938600 -17.757901 -17.757901 -0.13354944 -0.15099851 -0.070368858 -0.17928095 -17.757901 0 938700 -17.757902 -17.757902 -0.015570389 0.026542668 -0.11877168 0.045517842 -17.757902 0 938800 -17.757902 -17.757902 -0.0001422519 -0.00094261506 0.00058955037 -7.3691007e-05 -17.757902 0 938888 -17.757902 -17.757902 -0.00028747436 -7.2814963e-05 -0.0002853604 -0.00050424772 -17.757902 0 Loop time of 1.30748 on 1 procs for 585 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7578525246 -17.7579019315 -17.7579019315 Force two-norm initial, final = 0.0368578 2.54901e-06 Force max component initial, final = 0.0361966 2.15139e-06 Final line search alpha, max atom move = 1 2.15139e-06 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2337 | 1.2337 | 1.2337 | 0.0 | 94.36 Neigh | 0.0055211 | 0.0055211 | 0.0055211 | 0.0 | 0.42 Comm | 0.016351 | 0.016351 | 0.016351 | 0.0 | 1.25 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.06 Other | | 0.05099 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 12 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938888 -17.760956 -17.760956 -4.1560057 1.1741514 -0.12215478 -13.520014 -17.760956 0 938900 -17.761046 -17.761046 0.49129373 0.71677783 0.2712663 0.48583706 -17.761046 0 939000 -17.761083 -17.761083 0.070052853 -0.04983475 0.57026353 -0.31027022 -17.761083 0 939100 -17.761084 -17.761084 -0.0070952203 -0.044369197 -0.025728595 0.048812131 -17.761084 0 939200 -17.761084 -17.761084 0.011427278 0.019150479 -0.0026542803 0.017785634 -17.761084 0 939300 -17.761084 -17.761084 -0.0057849073 -0.0073769315 -0.0069727557 -0.0030050347 -17.761084 0 939345 -17.761084 -17.761084 0.00055619768 0.00060252081 0.00050467029 0.00056140195 -17.761084 0 Loop time of 1.0476 on 1 procs for 457 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7609564925 -17.7610844947 -17.7610844947 Force two-norm initial, final = 0.0587079 4.197e-06 Force max component initial, final = 0.0576771 2.56987e-06 Final line search alpha, max atom move = 1 2.56987e-06 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98127 | 0.98127 | 0.98127 | 0.0 | 93.67 Neigh | 0.011562 | 0.011562 | 0.011562 | 0.0 | 1.10 Comm | 0.01343 | 0.01343 | 0.01343 | 0.0 | 1.28 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.06 Other | | 0.0406 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 25 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 939345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939345 -17.765304 -17.765304 -5.7130122 1.4937599 -0.14614531 -18.486651 -17.765304 0 939400 -17.765536 -17.765536 -0.31075617 -0.32762171 -0.17037388 -0.43427292 -17.765536 0 939500 -17.765548 -17.765548 0.0046532055 -0.0026080769 0.0082570327 0.0083106607 -17.765548 0 939600 -17.765548 -17.765548 0.003555352 0.0023635174 0.0061970855 0.0021054532 -17.765548 0 939644 -17.765548 -17.765548 4.2278027e-05 -2.3695702e-05 7.9230946e-05 7.1298838e-05 -17.765548 0 Loop time of 0.644609 on 1 procs for 299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7653040979 -17.7655483997 -17.7655483997 Force two-norm initial, final = 0.0802299 1.01221e-06 Force max component initial, final = 0.0788505 3.37864e-07 Final line search alpha, max atom move = 1 3.37864e-07 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59736 | 0.59736 | 0.59736 | 0.0 | 92.67 Neigh | 0.012875 | 0.012875 | 0.012875 | 0.0 | 2.00 Comm | 0.0089395 | 0.0089395 | 0.0089395 | 0.0 | 1.39 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.06 Other | | 0.02501 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 939644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939644 -17.770963 -17.770963 -7.2815164 1.7108169 -0.15897224 -23.396394 -17.770963 0 939700 -17.771336 -17.771336 -1.0965367 -0.66738559 -2.0967944 -0.5254301 -17.771336 0 939800 -17.771362 -17.771362 -0.1811194 -0.17527192 -0.26726601 -0.10082025 -17.771362 0 939900 -17.771363 -17.771363 0.012684254 0.076355027 0.0085922534 -0.046894517 -17.771363 0 940000 -17.771363 -17.771363 -0.070731257 -0.054356709 -0.14211337 -0.015723694 -17.771363 0 940100 -17.771363 -17.771363 0.0003439691 -0.00017685192 0.00079448522 0.000414274 -17.771363 0 940200 -17.771363 -17.771363 -0.0037598874 -0.0046402753 -0.0031654882 -0.0034738989 -17.771363 0 940249 -17.771363 -17.771363 0.0002964209 0.00022804732 0.00030976193 0.00035145345 -17.771363 0 Loop time of 1.41763 on 1 procs for 605 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7709634105 -17.7713630893 -17.7713630893 Force two-norm initial, final = 0.10147 2.24168e-06 Force max component initial, final = 0.0997665 1.49866e-06 Final line search alpha, max atom move = 1 1.49866e-06 Iterations, force evaluations = 605 1209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3175 | 1.3175 | 1.3175 | 0.0 | 92.94 Neigh | 0.025983 | 0.025983 | 0.025983 | 0.0 | 1.83 Comm | 0.018807 | 0.018807 | 0.018807 | 0.0 | 1.33 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.05 Other | | 0.05446 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 940249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940249 -17.778043 -17.778043 -8.1281418 2.7783932 -0.041276102 -27.121542 -17.778043 0 940300 -17.778583 -17.778583 0.53658423 0.38963794 0.62954006 0.5905747 -17.778583 0 940400 -17.77861 -17.77861 -0.013344387 -0.20835383 -0.010271665 0.17859233 -17.77861 0 940500 -17.778611 -17.778611 -0.052840749 0.20185166 0.045674535 -0.40604844 -17.778611 0 940600 -17.778612 -17.778612 0.025944844 0.0083894614 -0.0033225909 0.072767662 -17.778612 0 940700 -17.778613 -17.778613 -0.014346025 -0.079614165 0.010865979 0.025710112 -17.778613 0 940800 -17.778613 -17.778613 0.0065439355 -0.008160375 0.0052008716 0.02259131 -17.778613 0 940900 -17.778613 -17.778613 0.0042106532 -0.0057790842 0.0051738554 0.013237188 -17.778613 0 941000 -17.778613 -17.778613 -7.4651325e-06 -0.00018913761 0.0001919557 -2.5213485e-05 -17.778613 0 941081 -17.778613 -17.778613 -0.00022994602 -0.00016226645 -0.00012027348 -0.00040729812 -17.778613 0 Loop time of 1.94695 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 = -17.7780427264 -17.7786134002 -17.7786134002 Force two-norm initial, final = 0.118007 2.20351e-06 Force max component initial, final = 0.115614 1.73625e-06 Final line search alpha, max atom move = 1 1.73625e-06 Iterations, force evaluations = 832 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8137 | 1.8137 | 1.8137 | 0.0 | 93.16 Neigh | 0.029915 | 0.029915 | 0.029915 | 0.0 | 1.54 Comm | 0.025898 | 0.025898 | 0.025898 | 0.0 | 1.33 Output | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.06 Other | | 0.07612 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 62 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 : 941081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941081 -17.786619 -17.786619 -9.7202809 2.6984678 -0.039954901 -31.819356 -17.786619 0 941100 -17.787299 -17.787299 1.0353204 1.1832231 0.81291228 1.1098258 -17.787299 0 941200 -17.787426 -17.787426 0.94539203 0.35616266 0.61388809 1.8661253 -17.787426 0 941300 -17.787429 -17.787429 -0.055603393 -0.058112992 -0.050998078 -0.057699108 -17.787429 0 941400 -17.787429 -17.787429 0.0018795434 0.0037828336 0.0048393478 -0.0029835512 -17.787429 0 941500 -17.787429 -17.787429 0.0078178504 0.0039522661 0.013528449 0.0059728362 -17.787429 0 941600 -17.787429 -17.787429 -0.0080619301 -0.0041786982 -0.012054424 -0.0079526682 -17.787429 0 941700 -17.787429 -17.787429 0.0019588381 0.0022023863 0.0021224336 0.0015516942 -17.787429 0 941800 -17.787429 -17.787429 -2.361329e-05 -1.2315583e-07 9.3796949e-07 -7.1654684e-05 -17.787429 0 941806 -17.787429 -17.787429 -7.7830046e-06 -3.5031322e-05 -3.2948949e-05 4.4631257e-05 -17.787429 0 Loop time of 1.67585 on 1 procs for 725 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.786618768 -17.7874294804 -17.7874294804 Force two-norm initial, final = 0.138191 3.19428e-07 Force max component initial, final = 0.13559 1.90185e-07 Final line search alpha, max atom move = 1 1.90185e-07 Iterations, force evaluations = 725 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5581 | 1.5581 | 1.5581 | 0.0 | 92.97 Neigh | 0.028291 | 0.028291 | 0.028291 | 0.0 | 1.69 Comm | 0.022052 | 0.022052 | 0.022052 | 0.0 | 1.32 Output | 0.00017667 | 0.00017667 | 0.00017667 | 0.0 | 0.01 Modify | 0.00096464 | 0.00096464 | 0.00096464 | 0.0 | 0.06 Other | | 0.06631 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 64 Dangerous builds = 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 : 941806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941806 -17.79679 -17.79679 -11.308326 2.3667197 0.063934466 -36.355632 -17.79679 0 941900 -17.797837 -17.797837 -0.37599236 0.02640549 -0.45988007 -0.6945025 -17.797837 0 942000 -17.797853 -17.797853 -0.011199657 0.001696902 -0.010252028 -0.025043845 -17.797853 0 942100 -17.797853 -17.797853 -0.0028132664 -0.0036300663 -0.0021856836 -0.0026240494 -17.797853 0 942200 -17.797853 -17.797853 0.0061852104 -0.0031649791 0.0076838238 0.014036786 -17.797853 0 942300 -17.797853 -17.797853 -0.0029406133 -0.00084133053 -0.0051771114 -0.002803398 -17.797853 0 942400 -17.797853 -17.797853 -0.00035303212 0.00121785 -0.0011813026 -0.0010956437 -17.797853 0 942500 -17.797853 -17.797853 0.00029425123 0.00080971733 -8.9640793e-05 0.00016267716 -17.797853 0 942600 -17.797853 -17.797853 -1.107152e-05 -3.7345937e-05 -8.1618695e-06 1.2293246e-05 -17.797853 0 942667 -17.797853 -17.797853 -1.6234913e-05 -2.3764858e-05 -1.3128372e-05 -1.1811508e-05 -17.797853 0 Loop time of 2.00496 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7967901679 -17.7978533304 -17.7978533304 Force two-norm initial, final = 0.157631 1.31912e-07 Force max component initial, final = 0.154849 1.01162e-07 Final line search alpha, max atom move = 1 1.01162e-07 Iterations, force evaluations = 861 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8652 | 1.8652 | 1.8652 | 0.0 | 93.03 Neigh | 0.032816 | 0.032816 | 0.032816 | 0.0 | 1.64 Comm | 0.026167 | 0.026167 | 0.026167 | 0.0 | 1.31 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0011082 | 0.0011082 | 0.0011082 | 0.0 | 0.06 Other | | 0.07951 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 70 Dangerous builds = 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 : 942667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942667 -17.808508 -17.808508 -13.895095 0.35754746 0.32041538 -42.363247 -17.808508 0 942700 -17.809783 -17.809783 -3.1164942 -2.0443783 -5.1861605 -2.1189437 -17.809783 0 942800 -17.809907 -17.809907 -0.23454398 -0.14852132 -0.077845897 -0.47726472 -17.809907 0 942900 -17.809911 -17.809911 -0.020787388 -0.040477847 -0.10585223 0.083967913 -17.809911 0 943000 -17.809911 -17.809911 -0.020520772 -0.018936388 -0.022164254 -0.020461674 -17.809911 0 943100 -17.809912 -17.809912 0.062259093 0.066245986 0.083200895 0.037330399 -17.809912 0 943200 -17.809912 -17.809912 0.015463085 0.01600145 0.0069234335 0.023464371 -17.809912 0 943300 -17.809912 -17.809912 0.021021062 0.011331063 0.02313628 0.028595844 -17.809912 0 943400 -17.809912 -17.809912 -0.0035250055 -0.017163211 0.021370023 -0.014781828 -17.809912 0 943500 -17.809912 -17.809912 -0.00084649931 0.0011948788 -0.0026003096 -0.0011340672 -17.809912 0 943600 -17.809912 -17.809912 0.00036148122 0.00051635622 -0.0012041174 0.0017722049 -17.809912 0 943682 -17.809912 -17.809912 -0.00030884075 -0.00011303296 -0.00021986217 -0.00059362711 -17.809912 0 Loop time of 2.32573 on 1 procs for 1015 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8085080175 -17.8099115732 -17.8099115732 Force two-norm initial, final = 0.183065 3.06893e-06 Force max component initial, final = 0.180348 2.52724e-06 Final line search alpha, max atom move = 1 2.52724e-06 Iterations, force evaluations = 1015 2029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1678 | 2.1678 | 2.1678 | 0.0 | 93.21 Neigh | 0.034432 | 0.034432 | 0.034432 | 0.0 | 1.48 Comm | 0.029907 | 0.029907 | 0.029907 | 0.0 | 1.29 Output | 0.00024343 | 0.00024343 | 0.00024343 | 0.0 | 0.01 Modify | 0.0012672 | 0.0012672 | 0.0012672 | 0.0 | 0.05 Other | | 0.09212 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 943682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943682 -17.821979 -17.821979 -16.428245 -3.3796417 0.33244631 -46.237539 -17.821979 0 943700 -17.823427 -17.823427 -0.82256938 0.25693296 -1.3444266 -1.3802145 -17.823427 0 943800 -17.823684 -17.823684 0.4508042 -0.047785036 0.70704234 0.6931553 -17.823684 0 943900 -17.823685 -17.823685 0.049443038 -0.034033816 0.11976945 0.062593477 -17.823685 0 944000 -17.823685 -17.823685 0.013397951 0.042651623 -0.011493723 0.0090359546 -17.823685 0 944100 -17.823685 -17.823685 -0.027780166 -0.1128001 -0.032999512 0.062459115 -17.823685 0 944200 -17.823685 -17.823685 0.013732577 0.046998432 0.036186266 -0.041986968 -17.823685 0 944300 -17.823685 -17.823685 -0.007464176 -0.012300105 -0.029905235 0.019812812 -17.823685 0 944400 -17.823685 -17.823685 -0.0014975573 -0.038575425 -0.021609921 0.055692674 -17.823685 0 944500 -17.823685 -17.823685 0.0044082379 0.004879311 0.0032063111 0.0051390915 -17.823685 0 944600 -17.823685 -17.823685 -0.0006213145 -0.0009379912 -0.00014431486 -0.00078163745 -17.823685 0 944700 -17.823685 -17.823685 0.00024161235 0.00020950271 0.00027821091 0.00023712342 -17.823685 0 944745 -17.823685 -17.823685 9.2530337e-07 1.3444832e-06 1.7484711e-07 1.2565798e-06 -17.823685 0 Loop time of 2.41787 on 1 procs for 1063 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8219786394 -17.8236853464 -17.8236853464 Force two-norm initial, final = 0.200292 2.09572e-07 Force max component initial, final = 0.196726 4.46681e-08 Final line search alpha, max atom move = 0.5 2.23341e-08 Iterations, force evaluations = 1063 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2614 | 2.2614 | 2.2614 | 0.0 | 93.53 Neigh | 0.030554 | 0.030554 | 0.030554 | 0.0 | 1.26 Comm | 0.030345 | 0.030345 | 0.030345 | 0.0 | 1.26 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.01 Modify | 0.0013943 | 0.0013943 | 0.0013943 | 0.0 | 0.06 Other | | 0.09396 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 944745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 944745 -17.836775 -17.836775 -15.527223 -1.193175 1.3245435 -46.713038 -17.836775 0 944800 -17.838509 -17.838509 0.84247051 -0.70024027 1.7574775 1.4701743 -17.838509 0 944900 -17.838593 -17.838593 -0.018203804 -0.060070936 -0.25520882 0.26066834 -17.838593 0 945000 -17.838593 -17.838593 -0.044404225 -0.048120875 -0.21935711 0.13426531 -17.838593 0 945100 -17.838594 -17.838594 0.042586562 0.037556934 0.049405822 0.04079693 -17.838594 0 945200 -17.838594 -17.838594 -0.0025494293 -0.0076349422 0.014675655 -0.014689001 -17.838594 0 945300 -17.838594 -17.838594 0.026353221 0.070197066 0.021968025 -0.013105429 -17.838594 0 945400 -17.838594 -17.838594 -0.0028430052 -0.0011772353 -0.0079719751 0.00062019465 -17.838594 0 945500 -17.838594 -17.838594 -0.0016265974 -0.0023172406 -0.0043960026 0.001833451 -17.838594 0 945600 -17.838594 -17.838594 0.0044835186 0.0052639692 0.0041577916 0.004028795 -17.838594 0 945700 -17.838594 -17.838594 -0.00079706218 0.004257754 0.001024334 -0.0076732745 -17.838594 0 945741 -17.838594 -17.838594 0.0010579233 0.00061227224 0.00025179037 0.0023097073 -17.838594 0 Loop time of 2.26215 on 1 procs for 996 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8367754977 -17.8385943782 -17.8385943782 Force two-norm initial, final = 0.202053 1.05517e-05 Force max component initial, final = 0.198619 9.82143e-06 Final line search alpha, max atom move = 1 9.82143e-06 Iterations, force evaluations = 996 1991 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.117 | 2.117 | 2.117 | 0.0 | 93.58 Neigh | 0.02804 | 0.02804 | 0.02804 | 0.0 | 1.24 Comm | 0.028391 | 0.028391 | 0.028391 | 0.0 | 1.26 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.01 Modify | 0.001224 | 0.001224 | 0.001224 | 0.0 | 0.05 Other | | 0.08733 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945741 -17.851958 -17.851958 -16.011095 -3.9356297 2.1692802 -46.266937 -17.851958 0 945800 -17.853718 -17.853718 -0.21848704 -0.08776615 -0.21985252 -0.34784244 -17.853718 0 945900 -17.853776 -17.853776 0.083872381 -0.050561495 0.34089392 -0.038715286 -17.853776 0 946000 -17.853776 -17.853776 0.036001827 0.036129539 0.020773648 0.051102295 -17.853776 0 946100 -17.853776 -17.853776 0.019626778 -0.049552134 -0.033252749 0.14168522 -17.853776 0 946200 -17.853776 -17.853776 0.0080166932 0.03725996 0.032301677 -0.045511557 -17.853776 0 946300 -17.853776 -17.853776 -0.00098995675 -0.0013152273 -0.00053933154 -0.0011153114 -17.853776 0 946400 -17.853776 -17.853776 -9.7740003e-05 -0.00078574542 -0.00015423204 0.00064675745 -17.853776 0 946447 -17.853776 -17.853776 4.0902372e-08 -4.080121e-08 2.5553351e-07 -9.2025182e-08 -17.853776 0 Loop time of 1.64791 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8519577014 -17.8537763808 -17.8537763808 Force two-norm initial, final = 0.200889 1.41675e-07 Force max component initial, final = 0.196602 3.48894e-08 Final line search alpha, max atom move = 0.5 1.74447e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5304 | 1.5304 | 1.5304 | 0.0 | 92.87 Neigh | 0.031071 | 0.031071 | 0.031071 | 0.0 | 1.89 Comm | 0.021597 | 0.021597 | 0.021597 | 0.0 | 1.31 Output | 0.00016356 | 0.00016356 | 0.00016356 | 0.0 | 0.01 Modify | 0.00094819 | 0.00094819 | 0.00094819 | 0.0 | 0.06 Other | | 0.06369 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 946447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 946447 -17.866355 -17.866355 -15.277796 -6.4991621 3.0058263 -42.340052 -17.866355 0 946500 -17.867831 -17.867831 -0.35034846 -0.09541794 1.3032115 -2.258839 -17.867831 0 946600 -17.867892 -17.867892 0.71158757 0.50122817 1.1046047 0.52892983 -17.867892 0 946700 -17.867893 -17.867893 0.031466632 -0.11646727 0.070800798 0.14006637 -17.867893 0 946800 -17.867893 -17.867893 -0.17409895 -0.3857629 -0.19243947 0.055905519 -17.867893 0 946900 -17.867893 -17.867893 -0.013659274 -0.041847734 0.044557119 -0.043687208 -17.867893 0 947000 -17.867893 -17.867893 0.0046156501 0.0043555909 0.0039225075 0.0055688519 -17.867893 0 947100 -17.867893 -17.867893 -0.0015467377 -0.0013315811 -0.0024776175 -0.00083101455 -17.867893 0 947146 -17.867893 -17.867893 -0.00031523539 -0.00030511142 -0.00044117766 -0.0001994171 -17.867893 0 Loop time of 1.58761 on 1 procs for 699 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8663548486 -17.867893475 -17.867893475 Force two-norm initial, final = 0.185518 2.49211e-06 Force max component initial, final = 0.179808 1.87249e-06 Final line search alpha, max atom move = 1 1.87249e-06 Iterations, force evaluations = 699 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4735 | 1.4735 | 1.4735 | 0.0 | 92.81 Neigh | 0.030825 | 0.030825 | 0.030825 | 0.0 | 1.94 Comm | 0.02087 | 0.02087 | 0.02087 | 0.0 | 1.31 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00098586 | 0.00098586 | 0.00098586 | 0.0 | 0.06 Other | | 0.06131 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 947146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947146 -17.87827 -17.87827 -13.289232 -8.544073 5.7637392 -37.087363 -17.87827 0 947200 -17.879237 -17.879237 2.5327097 -1.0206504 5.2622015 3.356578 -17.879237 0 947300 -17.879308 -17.879308 -0.11501424 -0.46818351 0.25114838 -0.12800758 -17.879308 0 947400 -17.879311 -17.879311 -0.053263609 -0.19753083 0.080135217 -0.042395216 -17.879311 0 947500 -17.879312 -17.879312 0.0015479078 0.0016540457 0.0039187784 -0.00092910084 -17.879312 0 947600 -17.879313 -17.879313 0.0080813921 0.01658283 -0.0098126753 0.017474021 -17.879313 0 947700 -17.879313 -17.879313 0.0023575918 -0.00020527587 0.000209058 0.0070689933 -17.879313 0 947800 -17.879313 -17.879313 0.0018788665 -3.2655487e-05 0.0010970999 0.0045721551 -17.879313 0 947900 -17.879313 -17.879313 -0.00089119241 9.0673057e-05 -0.0026473089 -0.00011694144 -17.879313 0 948000 -17.879313 -17.879313 -0.00071363904 -0.00086786303 -0.001195116 -7.7938123e-05 -17.879313 0 948100 -17.879313 -17.879313 -4.5630074e-07 -2.909433e-07 -5.1646731e-07 -5.6149162e-07 -17.879313 0 948200 -17.879313 -17.879313 1.599094e-08 1.8195403e-08 2.4601183e-08 5.1762349e-09 -17.879313 0 948207 -17.879313 -17.879313 5.5012991e-10 -5.3294675e-09 1.4120703e-08 -7.140846e-09 -17.879313 0 Loop time of 2.43817 on 1 procs for 1061 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8782698248 -17.8793127028 -17.8793127028 Force two-norm initial, final = 0.165745 2.67316e-10 Force max component initial, final = 0.157416 5.99006e-11 Final line search alpha, max atom move = 0.5 2.99503e-11 Iterations, force evaluations = 1061 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.28 | 2.28 | 2.28 | 0.0 | 93.51 Neigh | 0.031189 | 0.031189 | 0.031189 | 0.0 | 1.28 Comm | 0.030494 | 0.030494 | 0.030494 | 0.0 | 1.25 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.01 Modify | 0.0013821 | 0.0013821 | 0.0013821 | 0.0 | 0.06 Other | | 0.09486 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 65 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948207 -17.885934 -17.885934 -7.7247529 -10.479737 8.2674696 -20.961991 -17.885934 0 948300 -17.886305 -17.886305 1.2137281 1.2358321 1.2081587 1.1971934 -17.886305 0 948400 -17.886307 -17.886307 -0.061556117 -0.052764354 -0.049079815 -0.082824182 -17.886307 0 948500 -17.886307 -17.886307 0.06129304 0.041802953 0.035174794 0.10690137 -17.886307 0 948600 -17.886307 -17.886307 -0.065823628 -0.11496019 -0.02606385 -0.056446843 -17.886307 0 948700 -17.886307 -17.886307 0.014395078 0.021658026 0.0047155801 0.016811627 -17.886307 0 948800 -17.886307 -17.886307 -0.00012801155 0.0030714373 -0.0017258013 -0.0017296707 -17.886307 0 948900 -17.886307 -17.886307 -0.00024174605 -0.00059984901 -0.0003993631 0.00027397397 -17.886307 0 949000 -17.886307 -17.886307 0.00024103766 0.00023023947 0.0002390454 0.00025382811 -17.886307 0 949085 -17.886307 -17.886307 -0.00058240224 -0.00021714197 -0.00078134731 -0.00074871743 -17.886307 0 Loop time of 1.98791 on 1 procs for 878 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8859342706 -17.8863071245 -17.8863071245 Force two-norm initial, final = 0.106856 4.9473e-06 Force max component initial, final = 0.0889341 3.31348e-06 Final line search alpha, max atom move = 1 3.31348e-06 Iterations, force evaluations = 878 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8568 | 1.8568 | 1.8568 | 0.0 | 93.41 Neigh | 0.027152 | 0.027152 | 0.027152 | 0.0 | 1.37 Comm | 0.02521 | 0.02521 | 0.02521 | 0.0 | 1.27 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.05 Other | | 0.07746 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 949085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949085 -17.888197 -17.888197 -2.2360738 -11.386273 10.525472 -5.8474197 -17.888197 0 949100 -17.888231 -17.888231 0.72193142 -1.0033389 1.4591805 1.7099526 -17.888231 0 949200 -17.888236 -17.888236 -0.051737244 -0.27889678 0.14858209 -0.024897043 -17.888236 0 949300 -17.888236 -17.888236 0.012240335 0.044029848 -0.049904682 0.04259584 -17.888236 0 949400 -17.888236 -17.888236 -0.031581637 -0.026799053 -0.068395056 0.00044919657 -17.888236 0 949500 -17.888236 -17.888236 -0.0054885852 -0.0017195582 0.001145758 -0.015891955 -17.888236 0 949600 -17.888236 -17.888236 0.00072007444 -0.001881859 -0.0038892565 0.0079313388 -17.888236 0 949700 -17.888236 -17.888236 0.0008248313 0.0030210055 0.0019819432 -0.0025284548 -17.888236 0 949800 -17.888236 -17.888236 -0.00080436558 -0.00015497478 -0.00090208562 -0.0013560364 -17.888236 0 949900 -17.888236 -17.888236 -4.8827227e-05 -6.1959215e-05 5.53118e-05 -0.00013983426 -17.888236 0 949901 -17.888236 -17.888236 0.00065615537 0.00078153345 0.00087857966 0.00030835301 -17.888236 0 Loop time of 1.84014 on 1 procs for 816 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8881974328 -17.8882360966 -17.8882360966 Force two-norm initial, final = 0.0704609 5.22849e-06 Force max component initial, final = 0.0482964 3.72544e-06 Final line search alpha, max atom move = 1 3.72544e-06 Iterations, force evaluations = 816 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.741 | 1.741 | 1.741 | 0.0 | 94.61 Neigh | 0.00402 | 0.00402 | 0.00402 | 0.0 | 0.22 Comm | 0.021719 | 0.021719 | 0.021719 | 0.0 | 1.18 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.05 Other | | 0.07224 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 10 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 949901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949901 -17.885729 -17.885729 3.230316 -10.144576 11.894513 7.9410109 -17.885729 0 950000 -17.885788 -17.885788 -0.15212268 -0.227538 -0.10843388 -0.12039615 -17.885788 0 950100 -17.885788 -17.885788 -0.0017033977 0.015281466 -0.013802357 -0.0065893018 -17.885788 0 950200 -17.885788 -17.885788 0.0044027913 0.0072102138 0.00028961151 0.0057085485 -17.885788 0 950300 -17.885788 -17.885788 -0.00046835933 -0.00055899577 -0.00033311136 -0.00051297085 -17.885788 0 950350 -17.885788 -17.885788 2.3042803e-05 9.3052718e-05 0.00016157913 -0.00018550344 -17.885788 0 Loop time of 1.01352 on 1 procs for 449 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8857288405 -17.8857883793 -17.8857883793 Force two-norm initial, final = 0.074666 1.12272e-06 Force max component initial, final = 0.0504489 7.86772e-07 Final line search alpha, max atom move = 1 7.86772e-07 Iterations, force evaluations = 449 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95599 | 0.95599 | 0.95599 | 0.0 | 94.32 Neigh | 0.0037131 | 0.0037131 | 0.0037131 | 0.0 | 0.37 Comm | 0.012482 | 0.012482 | 0.012482 | 0.0 | 1.23 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00062394 | 0.00062394 | 0.00062394 | 0.0 | 0.06 Other | | 0.04062 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 950350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950350 -17.880346 -17.880346 5.9640328 -10.338011 11.22394 17.006169 -17.880346 0 950400 -17.88056 -17.88056 -0.42233506 -0.93694713 0.80413532 -1.1341934 -17.88056 0 950500 -17.88057 -17.88057 -0.013111896 -0.13677179 0.04346163 0.053974473 -17.88057 0 950600 -17.880571 -17.880571 -0.044109433 -0.050899043 -0.046267458 -0.035161798 -17.880571 0 950700 -17.880571 -17.880571 -0.00034689382 0.00022490581 0.0011464031 -0.0024119904 -17.880571 0 950800 -17.880571 -17.880571 -0.00051677864 -0.00045291191 -0.00068147227 -0.00041595174 -17.880571 0 950900 -17.880571 -17.880571 0.00013648694 1.024044e-05 -7.456449e-05 0.00047378486 -17.880571 0 950958 -17.880571 -17.880571 0.00011247132 0.00019907109 0.00010397603 3.4366835e-05 -17.880571 0 Loop time of 1.363 on 1 procs for 608 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8803459939 -17.8805705358 -17.8805705358 Force two-norm initial, final = 0.0979524 9.77258e-07 Force max component initial, final = 0.0721358 8.4475e-07 Final line search alpha, max atom move = 1 8.4475e-07 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2798 | 1.2798 | 1.2798 | 0.0 | 93.90 Neigh | 0.01233 | 0.01233 | 0.01233 | 0.0 | 0.90 Comm | 0.016806 | 0.016806 | 0.016806 | 0.0 | 1.23 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00077915 | 0.00077915 | 0.00077915 | 0.0 | 0.06 Other | | 0.05311 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 950958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950958 -17.873751 -17.873751 7.9924876 -8.5688126 11.08178 21.464495 -17.873751 0 951000 -17.874069 -17.874069 1.411626 0.77200163 1.1121453 2.350731 -17.874069 0 951100 -17.874091 -17.874091 -0.17810063 -0.10963054 -0.19209865 -0.2325727 -17.874091 0 951200 -17.874092 -17.874092 -0.031323098 -0.015488832 -0.082101182 0.0036207209 -17.874092 0 951300 -17.874092 -17.874092 -0.013243186 0.024515464 -0.020660536 -0.043584487 -17.874092 0 951400 -17.874092 -17.874092 -0.0091822524 -0.005049601 -0.0080463013 -0.014450855 -17.874092 0 951500 -17.874092 -17.874092 -0.012145037 -0.017427117 -0.014247816 -0.0047601772 -17.874092 0 951600 -17.874092 -17.874092 -0.00045129392 -0.00099609686 -0.0015271174 0.0011693326 -17.874092 0 951650 -17.874092 -17.874092 -1.0530616e-05 -0.00037728154 -0.00033811143 0.00068380112 -17.874092 0 Loop time of 1.58991 on 1 procs for 692 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 = -17.8737513564 -17.8740921819 -17.8740921819 Force two-norm initial, final = 0.110187 3.74445e-06 Force max component initial, final = 0.091062 2.90082e-06 Final line search alpha, max atom move = 1 2.90082e-06 Iterations, force evaluations = 692 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4966 | 1.4966 | 1.4966 | 0.0 | 94.13 Neigh | 0.011071 | 0.011071 | 0.011071 | 0.0 | 0.70 Comm | 0.019303 | 0.019303 | 0.019303 | 0.0 | 1.21 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.00086641 | 0.00086641 | 0.00086641 | 0.0 | 0.05 Other | | 0.06191 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951650 -17.867225 -17.867225 8.0950256 -6.9088774 9.4998294 21.694125 -17.867225 0 951700 -17.867551 -17.867551 -0.34004648 -0.86900995 -0.96880467 0.81767518 -17.867551 0 951800 -17.867573 -17.867573 -0.039618352 -0.17190502 0.11529167 -0.062241705 -17.867573 0 951900 -17.867573 -17.867573 -0.063137851 -0.066599871 -0.075423704 -0.047389978 -17.867573 0 952000 -17.867573 -17.867573 -0.00035310164 -0.0036597383 -0.0028442221 0.0054446554 -17.867573 0 952100 -17.867573 -17.867573 -0.0012739762 -0.00082041241 -0.001531624 -0.0014698923 -17.867573 0 952188 -17.867573 -17.867573 -5.3584726e-05 -9.9861849e-05 -0.00037951338 0.00031862105 -17.867573 0 Loop time of 1.22757 on 1 procs for 538 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8672252843 -17.8675731656 -17.8675731656 Force two-norm initial, final = 0.106197 2.1569e-06 Force max component initial, final = 0.092057 1.61074e-06 Final line search alpha, max atom move = 1 1.61074e-06 Iterations, force evaluations = 538 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1429 | 1.1429 | 1.1429 | 0.0 | 93.10 Neigh | 0.02015 | 0.02015 | 0.02015 | 0.0 | 1.64 Comm | 0.015815 | 0.015815 | 0.015815 | 0.0 | 1.29 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.05 Other | | 0.04794 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 952188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952188 -17.861565 -17.861565 7.1215168 -5.2535287 7.5590679 19.059011 -17.861565 0 952200 -17.861767 -17.861767 -6.5272202 -6.624703 0.60055951 -13.557517 -17.861767 0 952300 -17.861827 -17.861827 0.057180527 -0.095072888 0.11170308 0.15491139 -17.861827 0 952400 -17.861827 -17.861827 0.037900258 0.019341092 -0.00065772669 0.095017408 -17.861827 0 952500 -17.861827 -17.861827 -0.012812604 0.010525025 -0.0017395459 -0.047223291 -17.861827 0 952600 -17.861827 -17.861827 0.00049749072 -0.00078533763 0.00051737439 0.0017604354 -17.861827 0 952700 -17.861827 -17.861827 -0.0024511536 -0.0034854722 -0.00025509171 -0.003612897 -17.861827 0 952800 -17.861827 -17.861827 0.00022566184 7.6604485e-05 0.00032357782 0.00027680323 -17.861827 0 952900 -17.861827 -17.861827 -5.8555264e-05 -0.00023380351 -0.00020397075 0.00026210847 -17.861827 0 953000 -17.861827 -17.861827 -4.4700327e-06 -8.0651522e-06 -3.1541761e-06 -2.1907697e-06 -17.861827 0 953100 -17.861827 -17.861827 -7.4584117e-08 -9.5334639e-08 -7.0878696e-08 -5.7539017e-08 -17.861827 0 953165 -17.861827 -17.861827 5.8836355e-09 6.9682619e-09 -5.9217337e-10 1.1274818e-08 -17.861827 0 Loop time of 2.25234 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 = -17.8615647898 -17.8618269847 -17.8618269847 Force two-norm initial, final = 0.0911774 5.63472e-11 Force max component initial, final = 0.0808967 4.78546e-11 Final line search alpha, max atom move = 1 4.78546e-11 Iterations, force evaluations = 977 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1233 | 2.1233 | 2.1233 | 0.0 | 94.27 Neigh | 0.012481 | 0.012481 | 0.012481 | 0.0 | 0.55 Comm | 0.027208 | 0.027208 | 0.027208 | 0.0 | 1.21 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.01 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.06 Other | | 0.08776 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 953165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953165 -17.857113 -17.857113 5.2179064 -4.3565949 5.1913722 14.818942 -17.857113 0 953200 -17.857258 -17.857258 -0.53824479 -1.7640361 1.2931076 -1.1438058 -17.857258 0 953300 -17.857271 -17.857271 -0.20758557 -0.31257809 -0.25654932 -0.053629299 -17.857271 0 953400 -17.857271 -17.857271 -0.00072043883 -0.0023828554 -0.0001725563 0.00039409524 -17.857271 0 953500 -17.857271 -17.857271 -0.0089378459 0.010980255 -0.023037989 -0.014755804 -17.857271 0 953600 -17.857271 -17.857271 0.0012808642 0.00049152321 0.00086753998 0.0024835294 -17.857271 0 953700 -17.857271 -17.857271 -0.00012257952 -0.00022553886 -0.00050696492 0.00036476522 -17.857271 0 953800 -17.857271 -17.857271 -0.00030507046 -0.00025239348 -0.00036054774 -0.00030227015 -17.857271 0 953900 -17.857271 -17.857271 1.2034462e-06 1.7472843e-05 -2.2046753e-05 8.1842479e-06 -17.857271 0 953993 -17.857271 -17.857271 -4.2212722e-07 -7.1156164e-07 -1.2093205e-07 -4.3388798e-07 -17.857271 0 Loop time of 1.89964 on 1 procs for 828 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8571125989 -17.8572711659 -17.8572711659 Force two-norm initial, final = 0.0702151 3.64501e-09 Force max component initial, final = 0.0629129 3.02157e-09 Final line search alpha, max atom move = 1 3.02157e-09 Iterations, force evaluations = 828 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7954 | 1.7954 | 1.7954 | 0.0 | 94.51 Neigh | 0.0079522 | 0.0079522 | 0.0079522 | 0.0 | 0.42 Comm | 0.022176 | 0.022176 | 0.022176 | 0.0 | 1.17 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0010786 | 0.0010786 | 0.0010786 | 0.0 | 0.06 Other | | 0.07283 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953993 -17.854101 -17.854101 3.748727 -2.3569102 3.597513 10.005578 -17.854101 0 954000 -17.854151 -17.854151 0.6663201 -0.050324864 1.2134892 0.83579593 -17.854151 0 954100 -17.854173 -17.854173 -0.073282537 -0.0933975 0.019822734 -0.14627285 -17.854173 0 954200 -17.854174 -17.854174 0.07405549 0.031780227 0.017418159 0.17296808 -17.854174 0 954300 -17.854174 -17.854174 -0.015813764 -0.0012062494 -0.021517948 -0.024717094 -17.854174 0 954400 -17.854174 -17.854174 -0.013090613 0.0032470549 -0.0042817265 -0.038237166 -17.854174 0 954500 -17.854174 -17.854174 0.0062333365 0.0045989691 0.0058574734 0.0082435672 -17.854174 0 954600 -17.854174 -17.854174 -0.0036504113 -0.0046828757 -0.0051898626 -0.0010784956 -17.854174 0 954700 -17.854174 -17.854174 0.00014500305 0.0011036868 0.0019381383 -0.0026068159 -17.854174 0 954763 -17.854174 -17.854174 -2.3676451e-05 0.00017050383 -0.00028571577 4.4182584e-05 -17.854174 0 Loop time of 1.79556 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8541011477 -17.8541736194 -17.8541736194 Force two-norm initial, final = 0.0469383 1.43813e-06 Force max component initial, final = 0.0424849 1.2133e-06 Final line search alpha, max atom move = 1 1.2133e-06 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6991 | 1.6991 | 1.6991 | 0.0 | 94.63 Neigh | 0.004493 | 0.004493 | 0.004493 | 0.0 | 0.25 Comm | 0.021328 | 0.021328 | 0.021328 | 0.0 | 1.19 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.00094557 | 0.00094557 | 0.00094557 | 0.0 | 0.05 Other | | 0.06948 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 954763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954763 -17.852594 -17.852594 1.790773 -1.027235 1.6960824 4.7034715 -17.852594 0 954800 -17.852609 -17.852609 0.1504741 -0.0021506275 0.41335762 0.040215298 -17.852609 0 954900 -17.85261 -17.85261 0.011747722 0.060611825 0.00023015771 -0.025598818 -17.85261 0 955000 -17.85261 -17.85261 -0.0053322174 -0.074767422 0.078327164 -0.019556394 -17.85261 0 955100 -17.85261 -17.85261 -0.0036197773 -0.047226081 -0.032597523 0.068964272 -17.85261 0 955200 -17.85261 -17.85261 4.0960274e-05 -0.00058090975 -0.00021572269 0.00091951326 -17.85261 0 955202 -17.85261 -17.85261 -0.00090970144 -0.00028248775 -0.00069170105 -0.0017549155 -17.85261 0 Loop time of 0.97923 on 1 procs for 439 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.852594443 -17.8526104362 -17.8526104362 Force two-norm initial, final = 0.0219952 8.71664e-06 Force max component initial, final = 0.0199738 7.4524e-06 Final line search alpha, max atom move = 1 7.4524e-06 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9262 | 0.9262 | 0.9262 | 0.0 | 94.58 Neigh | 0.003803 | 0.003803 | 0.003803 | 0.0 | 0.39 Comm | 0.0112 | 0.0112 | 0.0112 | 0.0 | 1.14 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.05 Other | | 0.03745 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955202 -17.852684 -17.852684 -0.21474741 0.21498817 -0.18885175 -0.67037865 -17.852684 0 955300 -17.852685 -17.852685 0.00067236254 0.002305298 -0.0045884326 0.0043002222 -17.852685 0 955400 -17.852685 -17.852685 6.0150397e-05 2.271788e-05 0.00025110326 -9.3369953e-05 -17.852685 0 955500 -17.852685 -17.852685 -1.4377913e-06 -1.7909674e-06 -1.4157854e-06 -1.1066211e-06 -17.852685 0 955591 -17.852685 -17.852685 1.4783962e-08 3.3492023e-08 1.5634429e-07 -1.4548443e-07 -17.852685 0 Loop time of 0.858937 on 1 procs for 389 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8526841766 -17.8526845748 -17.8526845748 Force two-norm initial, final = 0.00315555 9.60033e-10 Force max component initial, final = 0.002847 6.63967e-10 Final line search alpha, max atom move = 1 6.63967e-10 Iterations, force evaluations = 389 775 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8147 | 0.8147 | 0.8147 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010034 | 0.010034 | 0.010034 | 0.0 | 1.17 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.05 Other | | 0.03371 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 955591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955591 -17.854376 -17.854376 -2.1664953 1.8047325 -2.3916625 -5.912556 -17.854376 0 955600 -17.854394 -17.854394 -0.11292738 -0.08299213 -0.01877807 -0.23701194 -17.854394 0 955700 -17.854403 -17.854403 -0.041166985 -0.036714969 -0.094669326 0.0078833398 -17.854403 0 955800 -17.854403 -17.854403 -0.0085340821 -0.012798673 0.0038657592 -0.016669332 -17.854403 0 955863 -17.854403 -17.854403 2.4247223e-05 4.2807922e-05 2.0159597e-05 9.7741489e-06 -17.854403 0 Loop time of 0.62897 on 1 procs for 272 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8543756658 -17.8544028424 -17.8544028424 Force two-norm initial, final = 0.0285605 2.62674e-07 Force max component initial, final = 0.0251096 1.8178e-07 Final line search alpha, max atom move = 1 1.8178e-07 Iterations, force evaluations = 272 543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59067 | 0.59067 | 0.59067 | 0.0 | 93.91 Neigh | 0.0047696 | 0.0047696 | 0.0047696 | 0.0 | 0.76 Comm | 0.0082483 | 0.0082483 | 0.0082483 | 0.0 | 1.31 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.06 Other | | 0.02481 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 955863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955863 -17.857641 -17.857641 -3.6247812 3.268229 -3.4416592 -10.700914 -17.857641 0 955900 -17.857726 -17.857726 -0.41218077 -0.98174824 0.2940234 -0.54881748 -17.857726 0 956000 -17.85773 -17.85773 0.040673631 0.010702078 0.020771965 0.090546851 -17.85773 0 956100 -17.85773 -17.85773 -0.0068863411 0.0016100847 0.0052067263 -0.027475834 -17.85773 0 956200 -17.85773 -17.85773 0.0011048177 -0.0070976731 -0.018924151 0.029336277 -17.85773 0 956300 -17.857731 -17.857731 -0.009594484 -0.00029173444 -0.018938018 -0.0095536993 -17.857731 0 956400 -17.857731 -17.857731 -0.00063871207 -0.00031506256 -0.0010785723 -0.00052250133 -17.857731 0 956500 -17.857731 -17.857731 -0.00037673459 -0.00098724916 0.00032240305 -0.00046535765 -17.857731 0 956520 -17.857731 -17.857731 -0.00043613663 -0.00080966685 2.6465912e-05 -0.00052520896 -17.857731 0 Loop time of 1.4996 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8576410663 -17.8577305031 -17.8577305031 Force two-norm initial, final = 0.0504605 4.10914e-06 Force max component initial, final = 0.0454417 3.43769e-06 Final line search alpha, max atom move = 1 3.43769e-06 Iterations, force evaluations = 657 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4163 | 1.4163 | 1.4163 | 0.0 | 94.45 Neigh | 0.0048039 | 0.0048039 | 0.0048039 | 0.0 | 0.32 Comm | 0.018853 | 0.018853 | 0.018853 | 0.0 | 1.26 Output | 0.00015235 | 0.00015235 | 0.00015235 | 0.0 | 0.01 Modify | 0.00081992 | 0.00081992 | 0.00081992 | 0.0 | 0.05 Other | | 0.05865 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 956520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956520 -17.862285 -17.862285 -4.8232893 4.8031397 -5.2456588 -14.027349 -17.862285 0 956600 -17.862454 -17.862454 0.049767175 0.0039241373 0.075295962 0.070081427 -17.862454 0 956700 -17.862455 -17.862455 0.075228886 0.051769865 0.093740545 0.080176249 -17.862455 0 956800 -17.862456 -17.862456 0.11313129 0.1483732 0.081217039 0.10980362 -17.862456 0 956900 -17.862457 -17.862457 0.050302553 0.017008238 0.057124322 0.0767751 -17.862457 0 957000 -17.862457 -17.862457 -0.014085813 -0.018232968 -0.011161825 -0.012862645 -17.862457 0 957100 -17.862457 -17.862457 0.0022956883 -0.0038773084 0.0030536162 0.007710757 -17.862457 0 957200 -17.862457 -17.862457 0.0056058032 0.0069323539 0.0086860119 0.0011990439 -17.862457 0 957300 -17.862457 -17.862457 -6.5949498e-05 -0.00063467538 0.00021360746 0.00022321943 -17.862457 0 957400 -17.862457 -17.862457 5.060843e-05 0.0006532031 -0.00026632124 -0.00023505657 -17.862457 0 957500 -17.862457 -17.862457 0.00016469085 0.00028927105 -7.5930473e-05 0.00028073199 -17.862457 0 957568 -17.862457 -17.862457 0.00010585071 0.00018781334 -1.8540308e-05 0.00014827911 -17.862457 0 Loop time of 2.41482 on 1 procs for 1048 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8622849138 -17.862457146 -17.862457146 Force two-norm initial, final = 0.0678529 1.02703e-06 Force max component initial, final = 0.0595603 7.97261e-07 Final line search alpha, max atom move = 1 7.97261e-07 Iterations, force evaluations = 1048 2095 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2758 | 2.2758 | 2.2758 | 0.0 | 94.24 Neigh | 0.012549 | 0.012549 | 0.012549 | 0.0 | 0.52 Comm | 0.030533 | 0.030533 | 0.030533 | 0.0 | 1.26 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.0014389 | 0.0014389 | 0.0014389 | 0.0 | 0.06 Other | | 0.09426 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 957568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957568 -17.868059 -17.868059 -6.02612 6.1224527 -6.9398119 -17.261001 -17.868059 0 957600 -17.868303 -17.868303 0.1942943 0.20162763 0.56021976 -0.17896449 -17.868303 0 957700 -17.86832 -17.86832 -0.36769333 -0.0119133 -0.57641156 -0.51475513 -17.86832 0 957800 -17.86832 -17.86832 -0.01305725 -0.036912003 0.031911312 -0.034171058 -17.86832 0 957900 -17.86832 -17.86832 -0.016997266 -0.02288994 -0.081668313 0.053566455 -17.86832 0 958000 -17.86832 -17.86832 0.04459261 0.026158233 0.030625215 0.076994383 -17.86832 0 958100 -17.86832 -17.86832 0.003103674 0.0029895473 0.0098641803 -0.0035427055 -17.86832 0 958200 -17.86832 -17.86832 -0.007029493 -0.0013884008 -0.0060335486 -0.01366653 -17.86832 0 958300 -17.86832 -17.86832 0.00051097624 3.7912955e-05 0.001046871 0.00044814475 -17.86832 0 958400 -17.86832 -17.86832 0.0018327267 0.0029325207 -0.00047968051 0.0030453399 -17.86832 0 958500 -17.86832 -17.86832 6.8970802e-05 0.000163188 3.2155555e-06 4.0508847e-05 -17.86832 0 958600 -17.86832 -17.86832 7.6307928e-06 -2.4682068e-06 2.149983e-05 3.8607548e-06 -17.86832 0 958700 -17.86832 -17.86832 1.6193932e-07 2.4538065e-07 3.2894001e-07 -8.8502692e-08 -17.86832 0 958706 -17.86832 -17.86832 8.5127507e-08 -2.6643982e-07 -2.495535e-07 7.7137583e-07 -17.86832 0 Loop time of 2.56499 on 1 procs for 1138 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8680591489 -17.8683202751 -17.8683202751 Force two-norm initial, final = 0.0844343 4.01397e-09 Force max component initial, final = 0.0732772 3.27482e-09 Final line search alpha, max atom move = 0.5 1.63741e-09 Iterations, force evaluations = 1138 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4158 | 2.4158 | 2.4158 | 0.0 | 94.18 Neigh | 0.014694 | 0.014694 | 0.014694 | 0.0 | 0.57 Comm | 0.032469 | 0.032469 | 0.032469 | 0.0 | 1.27 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.01 Modify | 0.0014544 | 0.0014544 | 0.0014544 | 0.0 | 0.06 Other | | 0.1003 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 958706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958706 -17.874522 -17.874522 -8.1323055 5.3672865 -8.8809455 -20.883258 -17.874522 0 958800 -17.874864 -17.874864 0.00719237 0.020855023 0.019062305 -0.018340218 -17.874864 0 958900 -17.874864 -17.874864 0.021086152 0.046884437 0.02000054 -0.0036265199 -17.874864 0 959000 -17.874864 -17.874864 0.040043505 0.024247082 0.048502244 0.047381189 -17.874864 0 959100 -17.874864 -17.874864 0.00023117978 0.010980534 -0.01221815 0.0019311559 -17.874864 0 959200 -17.874864 -17.874864 -0.0030609323 -0.0034360832 -0.0035239698 -0.0022227439 -17.874864 0 959300 -17.874864 -17.874864 -0.00041853902 -0.0061420894 0.0039791902 0.00090728219 -17.874864 0 959400 -17.874864 -17.874864 -8.0929472e-05 0.00039003645 -0.00093747785 0.00030465299 -17.874864 0 959458 -17.874864 -17.874864 0.00085623222 0.0010948326 0.00078369833 0.00069016571 -17.874864 0 Loop time of 1.69382 on 1 procs for 752 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8745224641 -17.8748644628 -17.8748644628 Force two-norm initial, final = 0.100338 6.53494e-06 Force max component initial, final = 0.0886352 4.64504e-06 Final line search alpha, max atom move = 1 4.64504e-06 Iterations, force evaluations = 752 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5841 | 1.5841 | 1.5841 | 0.0 | 93.52 Neigh | 0.02066 | 0.02066 | 0.02066 | 0.0 | 1.22 Comm | 0.022143 | 0.022143 | 0.022143 | 0.0 | 1.31 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00099564 | 0.00099564 | 0.00099564 | 0.0 | 0.06 Other | | 0.06577 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 44 Dangerous builds = 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 : 959458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959458 -17.880789 -17.880789 -6.9776857 8.1408576 -10.240715 -18.8332 -17.880789 0 959500 -17.881058 -17.881058 -0.52107937 -1.2099927 0.62061479 -0.97386022 -17.881058 0 959600 -17.881081 -17.881081 -0.60633462 -1.7769834 -0.10215131 0.060130871 -17.881081 0 959700 -17.881086 -17.881086 0.046305783 -0.02657949 0.12947833 0.036018507 -17.881086 0 959800 -17.881086 -17.881086 0.00048903033 -0.052614804 0.02363198 0.030449914 -17.881086 0 959900 -17.881086 -17.881086 2.1412649e-05 9.8108608e-05 0.0025097947 -0.0025436654 -17.881086 0 959972 -17.881086 -17.881086 4.8420625e-05 2.397824e-06 -0.0002495099 0.00039237395 -17.881086 0 Loop time of 1.17205 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 = -17.8807886835 -17.8810864232 -17.8810864232 Force two-norm initial, final = 0.098534 2.21427e-06 Force max component initial, final = 0.0799136 1.66503e-06 Final line search alpha, max atom move = 1 1.66503e-06 Iterations, force evaluations = 514 1027 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.093 | 1.093 | 1.093 | 0.0 | 93.26 Neigh | 0.017168 | 0.017168 | 0.017168 | 0.0 | 1.46 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 1.27 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.05 Other | | 0.04621 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 38 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 959972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959972 -17.885471 -17.885471 -5.1075285 8.9123478 -10.364688 -13.870245 -17.885471 0 960000 -17.885621 -17.885621 -1.6392883 -3.8587853 -0.94256669 -0.1165128 -17.885621 0 960100 -17.885637 -17.885637 -0.044371946 -0.18162687 -0.030351306 0.078862337 -17.885637 0 960200 -17.885637 -17.885637 0.0074007954 -0.03962747 0.042112949 0.019716908 -17.885637 0 960300 -17.885637 -17.885637 -0.010375984 -0.071034397 0.0127775 0.027128947 -17.885637 0 960400 -17.885637 -17.885637 -0.0063897002 -0.0088560006 0.0011111145 -0.011424215 -17.885637 0 960500 -17.885637 -17.885637 -0.00089785955 -0.0029723331 -0.0043491364 0.0046278909 -17.885637 0 960600 -17.885637 -17.885637 -0.0018178854 -0.0004899754 -0.0028245478 -0.0021391328 -17.885637 0 960700 -17.885637 -17.885637 6.7386654e-05 -6.3734345e-05 -2.8974297e-05 0.0002948686 -17.885637 0 960759 -17.885637 -17.885637 -7.0350166e-05 -0.00017150622 -8.7082214e-05 4.7537941e-05 -17.885637 0 Loop time of 1.79553 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 = -17.8854710678 -17.8856373607 -17.8856373607 Force two-norm initial, final = 0.0834155 8.5511e-07 Force max component initial, final = 0.0588419 7.27304e-07 Final line search alpha, max atom move = 1 7.27304e-07 Iterations, force evaluations = 787 1573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6919 | 1.6919 | 1.6919 | 0.0 | 94.23 Neigh | 0.0091972 | 0.0091972 | 0.0091972 | 0.0 | 0.51 Comm | 0.022121 | 0.022121 | 0.022121 | 0.0 | 1.23 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.02 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.06 Other | | 0.07089 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960759 -17.886895 -17.886895 -1.4056198 10.998288 -11.258355 -3.9567928 -17.886895 0 960800 -17.886919 -17.886919 0.035177641 0.23235217 0.052757611 -0.17957686 -17.886919 0 960900 -17.88692 -17.88692 -0.12167096 -0.28274763 -0.032645638 -0.049619601 -17.88692 0 961000 -17.88692 -17.88692 8.9348828e-05 0.010829152 0.035522883 -0.046083988 -17.88692 0 961100 -17.88692 -17.88692 0.003408455 0.025492322 -0.036434264 0.021167307 -17.88692 0 961200 -17.88692 -17.88692 -0.00050177043 0.00013458837 0.0014556138 -0.0030955135 -17.88692 0 961300 -17.88692 -17.88692 -0.0012519128 -0.0012725893 -0.00074095453 -0.0017421946 -17.88692 0 961337 -17.88692 -17.88692 -0.00048088065 -0.00045957358 -0.00057107068 -0.00041199767 -17.88692 0 Loop time of 1.27943 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 = -17.8868954755 -17.8869199989 -17.8869199989 Force two-norm initial, final = 0.068916 3.65154e-06 Force max component initial, final = 0.0477541 2.42277e-06 Final line search alpha, max atom move = 1 2.42277e-06 Iterations, force evaluations = 578 1155 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.209 | 1.209 | 1.209 | 0.0 | 94.50 Neigh | 0.002867 | 0.002867 | 0.002867 | 0.0 | 0.22 Comm | 0.015527 | 0.015527 | 0.015527 | 0.0 | 1.21 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00078106 | 0.00078106 | 0.00078106 | 0.0 | 0.06 Other | | 0.0511 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961337 -17.883418 -17.883418 4.088984 11.74647 -10.35195 10.872432 -17.883418 0 961400 -17.883517 -17.883517 -1.0061989 -0.30529094 -1.2421367 -1.4711692 -17.883517 0 961500 -17.883519 -17.883519 0.026612138 0.017134996 0.016003542 0.046697874 -17.883519 0 961600 -17.883519 -17.883519 0.0014690346 -0.027973919 -0.01690775 0.049288772 -17.883519 0 961700 -17.883519 -17.883519 0.00040470137 0.0014926022 0.0011082998 -0.0013867979 -17.883519 0 961800 -17.883519 -17.883519 -0.00063923254 -0.0010343683 -0.0015260566 0.00064272722 -17.883519 0 961900 -17.883519 -17.883519 0.00014728043 0.00053358889 0.00012407691 -0.00021582451 -17.883519 0 961940 -17.883519 -17.883519 -0.0004189098 -0.00037434027 -0.00063574923 -0.00024663989 -17.883519 0 Loop time of 1.37069 on 1 procs for 603 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8834184231 -17.8835191604 -17.8835191604 Force two-norm initial, final = 0.08136 3.67252e-06 Force max component initial, final = 0.0498225 2.69749e-06 Final line search alpha, max atom move = 1 2.69749e-06 Iterations, force evaluations = 603 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.292 | 1.292 | 1.292 | 0.0 | 94.26 Neigh | 0.0071826 | 0.0071826 | 0.0071826 | 0.0 | 0.52 Comm | 0.016558 | 0.016558 | 0.016558 | 0.0 | 1.21 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.06 Other | | 0.0541 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 961940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961940 -17.874546 -17.874546 10.383111 11.365293 -8.5028906 28.286932 -17.874546 0 962000 -17.875107 -17.875107 1.1457463 3.0314318 2.1731295 -1.7673224 -17.875107 0 962100 -17.875127 -17.875127 -0.18620893 -0.013064108 -0.1586239 -0.38693878 -17.875127 0 962200 -17.875128 -17.875128 0.03600487 0.026634051 0.28017915 -0.19879859 -17.875128 0 962300 -17.875129 -17.875129 0.15946715 0.14381263 0.18086485 0.15372398 -17.875129 0 962400 -17.875129 -17.875129 0.0066956001 0.01036854 -0.042397029 0.052115289 -17.875129 0 962500 -17.875129 -17.875129 -0.00049148862 0.02385763 -0.0097676257 -0.015564471 -17.875129 0 962600 -17.875129 -17.875129 -0.0013674401 0.015643838 -0.034664342 0.014918184 -17.875129 0 962700 -17.875129 -17.875129 -0.0016609539 -0.0043358278 -0.0015543462 0.00090731231 -17.875129 0 962800 -17.875129 -17.875129 -0.00015682027 0.00034494015 0.00071976703 -0.001535168 -17.875129 0 962900 -17.875129 -17.875129 -0.0010423565 -0.00070597189 -0.0033250028 0.00090390525 -17.875129 0 963000 -17.875129 -17.875129 5.3825349e-05 0.00072112755 -0.00053157967 -2.8071825e-05 -17.875129 0 963100 -17.875129 -17.875129 -2.1864398e-06 1.2270152e-05 -7.6345693e-06 -1.1194902e-05 -17.875129 0 963144 -17.875129 -17.875129 4.8595101e-06 4.9324703e-06 6.8180506e-06 2.8280093e-06 -17.875129 0 Loop time of 2.7228 on 1 procs for 1204 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.874545594 -17.875129416 -17.875129416 Force two-norm initial, final = 0.136306 4.05546e-08 Force max component initial, final = 0.119992 2.89358e-08 Final line search alpha, max atom move = 1 2.89358e-08 Iterations, force evaluations = 1204 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5614 | 2.5614 | 2.5614 | 0.0 | 94.07 Neigh | 0.019548 | 0.019548 | 0.019548 | 0.0 | 0.72 Comm | 0.033313 | 0.033313 | 0.033313 | 0.0 | 1.22 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.01 Modify | 0.0015414 | 0.0015414 | 0.0015414 | 0.0 | 0.06 Other | | 0.1067 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 963144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963144 -17.861451 -17.861451 16.610665 10.920136 -6.190882 45.102741 -17.861451 0 963200 -17.862768 -17.862768 -2.9788561 -7.5098262 -0.3546938 -1.0720484 -17.862768 0 963300 -17.86281 -17.86281 0.17825016 0.56532766 -0.4917543 0.46117712 -17.86281 0 963400 -17.862811 -17.862811 -1.2565968e-05 -0.02563608 0.088625139 -0.063026757 -17.862811 0 963500 -17.862811 -17.862811 -0.0036210952 -0.0040544892 -0.0033946945 -0.0034141018 -17.862811 0 963600 -17.862811 -17.862811 0.0034879264 0.0029106803 0.0031766963 0.0043764026 -17.862811 0 963700 -17.862811 -17.862811 2.0480949e-05 0.00026131421 5.2551395e-05 -0.00025242275 -17.862811 0 963766 -17.862811 -17.862811 0.00017034283 5.1249924e-05 0.00021132198 0.0002484566 -17.862811 0 Loop time of 1.40789 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 = -17.8614511724 -17.8628107592 -17.8628107592 Force two-norm initial, final = 0.202003 1.403e-06 Force max component initial, final = 0.19138 1.05416e-06 Final line search alpha, max atom move = 1 1.05416e-06 Iterations, force evaluations = 622 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3112 | 1.3112 | 1.3112 | 0.0 | 93.13 Neigh | 0.023371 | 0.023371 | 0.023371 | 0.0 | 1.66 Comm | 0.017989 | 0.017989 | 0.017989 | 0.0 | 1.28 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00079036 | 0.00079036 | 0.00079036 | 0.0 | 0.06 Other | | 0.05443 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 963766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963766 -17.846506 -17.846506 19.132752 7.0141729 -4.0767781 54.46086 -17.846506 0 963800 -17.848305 -17.848305 -6.1954894 -9.6143589 -5.7036288 -3.2684805 -17.848305 0 963900 -17.848422 -17.848422 -0.15133343 -0.59378911 -0.18532745 0.32511628 -17.848422 0 964000 -17.848423 -17.848423 -0.035541809 0.010252995 0.0076311419 -0.12450957 -17.848423 0 964100 -17.848423 -17.848423 -0.001501909 -0.001980659 -0.0018226544 -0.00070241357 -17.848423 0 964129 -17.848423 -17.848423 -0.00065430197 -0.000686567 -0.00064078229 -0.00063555662 -17.848423 0 Loop time of 0.822904 on 1 procs for 363 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8465063216 -17.8484230177 -17.8484230177 Force two-norm initial, final = 0.237932 7.13641e-06 Force max component initial, final = 0.231202 2.91652e-06 Final line search alpha, max atom move = 1 2.91652e-06 Iterations, force evaluations = 363 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75747 | 0.75747 | 0.75747 | 0.0 | 92.05 Neigh | 0.022582 | 0.022582 | 0.022582 | 0.0 | 2.74 Comm | 0.011105 | 0.011105 | 0.011105 | 0.0 | 1.35 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.05 Other | | 0.03127 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 964129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964129 -17.831275 -17.831275 19.206884 2.5537641 -2.9162985 57.983186 -17.831275 0 964200 -17.833344 -17.833344 0.52515785 0.48019794 1.1899147 -0.09463906 -17.833344 0 964300 -17.833397 -17.833397 0.24286912 0.082448099 0.32578774 0.32037153 -17.833397 0 964400 -17.833399 -17.833399 -0.082709856 -0.0009599666 -0.028088211 -0.21908139 -17.833399 0 964500 -17.8334 -17.8334 -0.03276918 -0.090665167 -0.022731327 0.015088952 -17.8334 0 964600 -17.8334 -17.8334 -0.0012937216 0.0044988646 -0.009059342 0.00067931257 -17.8334 0 964683 -17.8334 -17.8334 7.7707157e-05 0.00041911825 -0.00039352398 0.0002075272 -17.8334 0 Loop time of 1.24412 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 = -17.8312752992 -17.8334000808 -17.8334000808 Force two-norm initial, final = 0.251297 2.64797e-06 Force max component initial, final = 0.246291 1.78152e-06 Final line search alpha, max atom move = 1 1.78152e-06 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.152 | 1.152 | 1.152 | 0.0 | 92.60 Neigh | 0.026003 | 0.026003 | 0.026003 | 0.0 | 2.09 Comm | 0.01647 | 0.01647 | 0.01647 | 0.0 | 1.32 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.06 Other | | 0.04873 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 964683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964683 -17.816898 -17.816898 20.23805 1.4858456 -0.72259506 59.9509 -17.816898 0 964700 -17.818715 -17.818715 11.816358 16.977093 7.3807059 11.091276 -17.818715 0 964800 -17.819045 -17.819045 0.421277 0.080359816 1.5093599 -0.3258887 -17.819045 0 964900 -17.819046 -17.819046 -0.073677727 -0.033434872 0.015022534 -0.20262084 -17.819046 0 965000 -17.819047 -17.819047 -0.0087265481 -0.070655409 0.010349993 0.034125771 -17.819047 0 965100 -17.819047 -17.819047 0.031445835 0.021456319 0.035642133 0.037239053 -17.819047 0 965200 -17.819047 -17.819047 0.0011606016 0.0020608594 0.0022660993 -0.0008451539 -17.819047 0 965300 -17.819047 -17.819047 0.0087911706 0.004435217 0.021338164 0.00060013098 -17.819047 0 965400 -17.819047 -17.819047 -0.0074795873 -0.016868709 -0.013294145 0.0077240916 -17.819047 0 965500 -17.819047 -17.819047 0.0064819906 0.0060879858 -0.0015154497 0.014873436 -17.819047 0 965600 -17.819047 -17.819047 0.00093707667 0.0012513762 0.0015498625 9.9913659e-06 -17.819047 0 965640 -17.819047 -17.819047 -0.0012671175 -0.0012144132 -3.2724696e-06 -0.0025836668 -17.819047 0 Loop time of 2.1734 on 1 procs for 957 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8168975078 -17.8190468031 -17.8190468031 Force two-norm initial, final = 0.25913 1.2286e-05 Force max component initial, final = 0.254799 1.09803e-05 Final line search alpha, max atom move = 1 1.09803e-05 Iterations, force evaluations = 957 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0356 | 2.0356 | 2.0356 | 0.0 | 93.66 Neigh | 0.023338 | 0.023338 | 0.023338 | 0.0 | 1.07 Comm | 0.027409 | 0.027409 | 0.027409 | 0.0 | 1.26 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0012999 | 0.0012999 | 0.0012999 | 0.0 | 0.06 Other | | 0.08548 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965640 -17.804184 -17.804184 18.238432 0.16849157 -0.82150846 55.368314 -17.804184 0 965700 -17.80597 -17.80597 -5.2342635 -6.5045103 -1.7524719 -7.4458082 -17.80597 0 965800 -17.806023 -17.806023 -0.18049917 -0.19839792 -0.017740793 -0.32535878 -17.806023 0 965900 -17.806023 -17.806023 0.0084015419 0.0012923787 -0.035512561 0.059424808 -17.806023 0 966000 -17.806023 -17.806023 -2.3922605e-05 0.0022649345 0.018858141 -0.021194843 -17.806023 0 966100 -17.806023 -17.806023 0.012051728 0.003357465 0.012748398 0.020049322 -17.806023 0 966200 -17.806023 -17.806023 -0.00032811875 -0.0033858109 -0.0011674093 0.0035688639 -17.806023 0 966300 -17.806023 -17.806023 0.0046744212 0.0064447967 0.0035841733 0.0039942936 -17.806023 0 966400 -17.806023 -17.806023 0.0025223888 0.0012235415 0.0015010173 0.0048426075 -17.806023 0 966500 -17.806023 -17.806023 0.0014554671 0.001848158 0.0015780417 0.00094020145 -17.806023 0 966600 -17.806023 -17.806023 0.00023809324 0.00060701356 0.0004936329 -0.00038636674 -17.806023 0 966697 -17.806023 -17.806023 -2.4131254e-07 -3.1625877e-06 2.5014435e-06 -6.2793455e-08 -17.806023 0 Loop time of 2.35896 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8041837983 -17.8060231561 -17.8060231561 Force two-norm initial, final = 0.239382 2.11472e-07 Force max component initial, final = 0.235473 4.05081e-08 Final line search alpha, max atom move = 0.5 2.02541e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2045 | 2.2045 | 2.2045 | 0.0 | 93.45 Neigh | 0.030004 | 0.030004 | 0.030004 | 0.0 | 1.27 Comm | 0.030196 | 0.030196 | 0.030196 | 0.0 | 1.28 Output | 0.00023556 | 0.00023556 | 0.00023556 | 0.0 | 0.01 Modify | 0.001312 | 0.001312 | 0.001312 | 0.0 | 0.06 Other | | 0.09274 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966697 -17.793047 -17.793047 15.451111 -1.9571417 -0.66402611 48.974502 -17.793047 0 966700 -17.793149 -17.793149 9.0221902 5.1827275 4.3178629 17.56598 -17.793149 0 966800 -17.794519 -17.794519 -0.89958645 -0.52704843 -0.37166567 -1.8000452 -17.794519 0 966900 -17.794536 -17.794536 -0.043406228 0.11697889 -0.043824258 -0.20337332 -17.794536 0 967000 -17.794536 -17.794536 -0.091960257 -0.08919651 -0.12957821 -0.057106053 -17.794536 0 967100 -17.794537 -17.794537 0.060005465 0.026888846 0.073660346 0.079467202 -17.794537 0 967200 -17.794537 -17.794537 -0.00076350551 -0.0075532193 0.010758 -0.0054952967 -17.794537 0 967300 -17.794537 -17.794537 0.00020791443 -0.0055884776 0.003314992 0.0028972289 -17.794537 0 967400 -17.794537 -17.794537 0.031483917 0.044156623 0.029630257 0.020664869 -17.794537 0 967500 -17.794537 -17.794537 -0.0016314105 -0.00091020073 -0.0018458687 -0.002138162 -17.794537 0 967600 -17.794537 -17.794537 8.7465559e-05 -0.00013488997 9.6480218e-05 0.00030080643 -17.794537 0 967700 -17.794537 -17.794537 5.9134179e-06 4.2603465e-06 5.8410417e-05 -4.493051e-05 -17.794537 0 967708 -17.794537 -17.794537 4.9018678e-05 2.3712826e-05 7.9184018e-05 4.4159189e-05 -17.794537 0 Loop time of 2.29129 on 1 procs for 1011 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7930469665 -17.7945368093 -17.7945368093 Force two-norm initial, final = 0.212024 3.99303e-07 Force max component initial, final = 0.208406 3.37126e-07 Final line search alpha, max atom move = 1 3.37126e-07 Iterations, force evaluations = 1011 2021 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1464 | 2.1464 | 2.1464 | 0.0 | 93.68 Neigh | 0.02287 | 0.02287 | 0.02287 | 0.0 | 1.00 Comm | 0.029032 | 0.029032 | 0.029032 | 0.0 | 1.27 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Modify | 0.0013371 | 0.0013371 | 0.0013371 | 0.0 | 0.06 Other | | 0.0914 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 967708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967708 -17.795868 -17.795868 -1.670388 -0.4018869 0.61081459 -5.2200918 -17.795868 0 967800 -17.795886 -17.795886 0.13779072 0.33651259 0.21738362 -0.14052405 -17.795886 0 967900 -17.795887 -17.795887 -0.0025853693 -0.11138572 -0.04920994 0.15283955 -17.795887 0 968000 -17.795887 -17.795887 -0.062802602 -0.068603836 0.00083977242 -0.12064374 -17.795887 0 968100 -17.795887 -17.795887 -0.0087832045 -0.0090059865 -0.014984022 -0.0023596054 -17.795887 0 968200 -17.795887 -17.795887 -0.00015011614 -0.00086691119 -0.00021928262 0.00063584538 -17.795887 0 968300 -17.795887 -17.795887 4.8403569e-06 8.1969689e-06 -3.4406362e-05 4.0730464e-05 -17.795887 0 968400 -17.795887 -17.795887 7.876008e-07 8.9449478e-09 1.0982688e-06 1.2555886e-06 -17.795887 0 968473 -17.795887 -17.795887 5.274643e-08 -6.3829413e-07 6.0175487e-07 1.9477855e-07 -17.795887 0 Loop time of 1.66711 on 1 procs for 765 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7958681727 -17.7958871905 -17.7958871905 Force two-norm initial, final = 0.022783 3.85308e-09 Force max component initial, final = 0.0222259 2.71754e-09 Final line search alpha, max atom move = 1 2.71754e-09 Iterations, force evaluations = 765 1529 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5745 | 1.5745 | 1.5745 | 0.0 | 94.44 Neigh | 0.0025539 | 0.0025539 | 0.0025539 | 0.0 | 0.15 Comm | 0.020612 | 0.020612 | 0.020612 | 0.0 | 1.24 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.06 Other | | 0.06833 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 968473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 968473 -17.784831 -17.784831 13.233139 -2.6207856 -0.34420064 42.664404 -17.784831 0 968500 -17.785828 -17.785828 -4.107084 4.6143176 -11.088285 -5.8472843 -17.785828 0 968600 -17.78596 -17.78596 -0.66758559 -0.17858718 -0.89509496 -0.92907463 -17.78596 0 968700 -17.785962 -17.785962 -0.03524968 -0.021355337 -0.055041549 -0.029352155 -17.785962 0 968800 -17.785962 -17.785962 -0.0017153993 -0.0041782154 -0.00048690812 -0.00048107433 -17.785962 0 968900 -17.785962 -17.785962 0.000491975 0.0032643158 0.001421715 -0.0032101057 -17.785962 0 969000 -17.785962 -17.785962 0.0015999041 0.0016677705 0.0018352189 0.001296723 -17.785962 0 969100 -17.785962 -17.785962 0.00015587642 3.9858761e-05 0.00013573699 0.0002920335 -17.785962 0 969194 -17.785962 -17.785962 6.0468103e-08 -5.7788269e-07 3.5278276e-07 4.0650424e-07 -17.785962 0 Loop time of 1.6394 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7848311467 -17.7859619489 -17.7859619489 Force two-norm initial, final = 0.18492 7.58757e-09 Force max component initial, final = 0.181643 2.46171e-09 Final line search alpha, max atom move = 0.5 1.23086e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5315 | 1.5315 | 1.5315 | 0.0 | 93.42 Neigh | 0.020238 | 0.020238 | 0.020238 | 0.0 | 1.23 Comm | 0.021112 | 0.021112 | 0.021112 | 0.0 | 1.29 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.0009079 | 0.0009079 | 0.0009079 | 0.0 | 0.06 Other | | 0.06554 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 44 Dangerous builds = 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 : 969194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969194 -17.776796 -17.776796 11.036569 -2.8550368 -0.26820872 36.232952 -17.776796 0 969200 -17.77735 -17.77735 -7.2376006 -11.767287 -12.753339 2.8078239 -17.77735 0 969300 -17.777603 -17.777603 0.01969065 -0.040581484 0.29072933 -0.1910759 -17.777603 0 969400 -17.777615 -17.777615 -0.00037772919 -0.0029473766 0.0036722687 -0.0018580796 -17.777615 0 969500 -17.777615 -17.777615 0.0018924179 0.0039044811 0.00411642 -0.0023436473 -17.777615 0 969568 -17.777615 -17.777615 0.0004331101 -9.6398265e-05 0.00065448927 0.00074123929 -17.777615 0 Loop time of 0.836989 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 = -17.7767958922 -17.7776153713 -17.7776153713 Force two-norm initial, final = 0.157265 5.17636e-06 Force max component initial, final = 0.154338 3.15734e-06 Final line search alpha, max atom move = 1 3.15734e-06 Iterations, force evaluations = 374 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76508 | 0.76508 | 0.76508 | 0.0 | 91.41 Neigh | 0.025061 | 0.025061 | 0.025061 | 0.0 | 2.99 Comm | 0.012209 | 0.012209 | 0.012209 | 0.0 | 1.46 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.06 Other | | 0.03404 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 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 : 969568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969568 -17.770176 -17.770176 9.6950882 -2.1224247 0.17399441 31.033695 -17.770176 0 969600 -17.770705 -17.770705 -4.6138298 -7.8688245 -3.7362615 -2.2364035 -17.770705 0 969700 -17.770763 -17.770763 -0.10549321 -0.13700775 -0.044879996 -0.1345919 -17.770763 0 969800 -17.770765 -17.770765 -0.0011455502 -0.0064273996 0.0022545845 0.00073616442 -17.770765 0 969900 -17.770766 -17.770766 -0.0079405375 -0.011129602 -0.005380666 -0.0073113443 -17.770766 0 970000 -17.770766 -17.770766 0.0025030442 0.00045524273 0.0027014811 0.0043524086 -17.770766 0 970100 -17.770766 -17.770766 -0.00027687275 -0.00035500664 3.4545592e-05 -0.0005101572 -17.770766 0 970200 -17.770766 -17.770766 0.00030080216 -0.00012974377 0.00021938592 0.00081276432 -17.770766 0 970225 -17.770766 -17.770766 5.4532098e-06 7.6236176e-05 -2.911687e-05 -3.0759676e-05 -17.770766 0 Loop time of 1.51514 on 1 procs for 657 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7701761684 -17.7707658263 -17.7707658263 Force two-norm initial, final = 0.13452 3.86759e-07 Force max component initial, final = 0.132246 3.25002e-07 Final line search alpha, max atom move = 1 3.25002e-07 Iterations, force evaluations = 657 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4185 | 1.4185 | 1.4185 | 0.0 | 93.62 Neigh | 0.015989 | 0.015989 | 0.015989 | 0.0 | 1.06 Comm | 0.018986 | 0.018986 | 0.018986 | 0.0 | 1.25 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.01 Modify | 0.00084352 | 0.00084352 | 0.00084352 | 0.0 | 0.06 Other | | 0.06066 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 36 Dangerous builds = 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 : 970225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970225 -17.764948 -17.764948 7.6729881 -1.8960859 0.16059008 24.75446 -17.764948 0 970300 -17.765317 -17.765317 -0.28326949 -0.22475339 -0.19902788 -0.42602719 -17.765317 0 970400 -17.765324 -17.765324 -0.29443168 -0.4171537 -0.25394318 -0.21219817 -17.765324 0 970500 -17.765326 -17.765326 -0.10943971 -0.022815921 -0.09029149 -0.21521173 -17.765326 0 970600 -17.765327 -17.765327 0.14795641 0.18235962 0.2724652 -0.010955588 -17.765327 0 970700 -17.765328 -17.765328 0.0028352669 0.0015107653 0.0065973817 0.00039765375 -17.765328 0 970800 -17.765328 -17.765328 0.0011745154 -0.0023550701 0.002781494 0.0030971222 -17.765328 0 970900 -17.765328 -17.765328 0.00093633605 0.0013317292 0.0015015016 -2.4222684e-05 -17.765328 0 970915 -17.765328 -17.765328 -0.00047576524 -0.00044020319 -0.00014120085 -0.00084589166 -17.765328 0 Loop time of 1.56235 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 = -17.7649476502 -17.7653277488 -17.7653277488 Force two-norm initial, final = 0.107376 4.14755e-06 Force max component initial, final = 0.105527 3.606e-06 Final line search alpha, max atom move = 1 3.606e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4639 | 1.4639 | 1.4639 | 0.0 | 93.70 Neigh | 0.014797 | 0.014797 | 0.014797 | 0.0 | 0.95 Comm | 0.019825 | 0.019825 | 0.019825 | 0.0 | 1.27 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.00088954 | 0.00088954 | 0.00088954 | 0.0 | 0.06 Other | | 0.06274 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 970915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970915 -17.761005 -17.761005 5.7589496 -1.5418087 0.12741815 18.69124 -17.761005 0 971000 -17.761222 -17.761222 0.063883414 0.050738367 0.071073265 0.069838611 -17.761222 0 971100 -17.761225 -17.761225 0.13355263 -0.035040796 0.15352748 0.28217121 -17.761225 0 971200 -17.761225 -17.761225 0.054828436 0.05978257 0.0077315874 0.09697115 -17.761225 0 971300 -17.761225 -17.761225 0.010582239 0.016705651 0.023492894 -0.0084518293 -17.761225 0 971400 -17.761225 -17.761225 -0.018612547 -0.017276344 -0.020011119 -0.018550179 -17.761225 0 971500 -17.761225 -17.761225 0.00052907701 0.00057558559 0.00029163555 0.00072000989 -17.761225 0 971600 -17.761225 -17.761225 -0.0025289487 -0.0026513871 -0.0022995872 -0.0026358719 -17.761225 0 971643 -17.761225 -17.761225 -4.0564426e-05 -5.5819314e-05 -3.1623504e-05 -3.425046e-05 -17.761225 0 Loop time of 1.68092 on 1 procs for 728 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7610054743 -17.7612254081 -17.7612254081 Force two-norm initial, final = 0.0811205 4.12875e-07 Force max component initial, final = 0.0797039 2.38086e-07 Final line search alpha, max atom move = 1 2.38086e-07 Iterations, force evaluations = 728 1453 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5797 | 1.5797 | 1.5797 | 0.0 | 93.98 Neigh | 0.01217 | 0.01217 | 0.01217 | 0.0 | 0.72 Comm | 0.020856 | 0.020856 | 0.020856 | 0.0 | 1.24 Output | 0.0001626 | 0.0001626 | 0.0001626 | 0.0 | 0.01 Modify | 0.00094032 | 0.00094032 | 0.00094032 | 0.0 | 0.06 Other | | 0.06713 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971643 -17.758289 -17.758289 3.9466077 -1.1067275 0.084093276 12.862457 -17.758289 0 971700 -17.758392 -17.758392 -0.011339036 -0.19734575 0.15705921 0.0062694289 -17.758392 0 971800 -17.758393 -17.758393 -0.015727055 -0.0537933 -0.075637104 0.082249239 -17.758393 0 971900 -17.758394 -17.758394 0.00043829985 -0.011740807 0.038069932 -0.025014226 -17.758394 0 972000 -17.758394 -17.758394 0.0074325071 0.01613746 0.018027377 -0.011867316 -17.758394 0 972100 -17.758395 -17.758395 -0.0038240768 0.0080604367 -0.013308837 -0.0062238304 -17.758395 0 972200 -17.758395 -17.758395 -0.00039108933 -0.00025734441 0.00010838181 -0.0010243054 -17.758395 0 972300 -17.758395 -17.758395 -0.00012874969 -0.00012655241 -0.00013530191 -0.00012439475 -17.758395 0 972400 -17.758395 -17.758395 3.4925656e-07 -1.1545613e-05 -8.3942112e-07 1.3432803e-05 -17.758395 0 972413 -17.758395 -17.758395 -7.9619646e-07 1.382842e-06 -4.6661883e-06 8.9475693e-07 -17.758395 0 Loop time of 1.7445 on 1 procs for 770 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7582887484 -17.7583945653 -17.7583945653 Force two-norm initial, final = 0.0558439 2.20925e-08 Force max component initial, final = 0.0548613 1.99053e-08 Final line search alpha, max atom move = 1 1.99053e-08 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6446 | 1.6446 | 1.6446 | 0.0 | 94.27 Neigh | 0.0070751 | 0.0070751 | 0.0070751 | 0.0 | 0.41 Comm | 0.0216 | 0.0216 | 0.0216 | 0.0 | 1.24 Output | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.05 Other | | 0.07012 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 972413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 972413 -17.756754 -17.756754 2.2198243 -0.62906062 0.035948878 7.2525846 -17.756754 0 972500 -17.756788 -17.756788 0.032454626 0.025066903 0.03507556 0.037221414 -17.756788 0 972600 -17.756788 -17.756788 0.031842395 0.030205895 0.065417519 -9.6227532e-05 -17.756788 0 972700 -17.756788 -17.756788 -0.00075369289 -0.0010780724 -0.0015728542 0.00038984797 -17.756788 0 972800 -17.756788 -17.756788 3.5647254e-05 4.4886523e-05 2.3690968e-05 3.8364271e-05 -17.756788 0 972900 -17.756788 -17.756788 1.0075449e-05 0.00012987271 -9.4746232e-05 -4.9001341e-06 -17.756788 0 973000 -17.756788 -17.756788 -1.7113228e-06 -1.9232115e-06 -1.805885e-06 -1.4048718e-06 -17.756788 0 973100 -17.756788 -17.756788 4.230916e-07 -2.0350133e-06 7.722826e-07 2.5320055e-06 -17.756788 0 973200 -17.756788 -17.756788 -2.6553894e-09 -2.3649009e-08 4.5840543e-09 1.1098787e-08 -17.756788 0 973300 -17.756788 -17.756788 -2.2565829e-10 3.9210891e-09 -1.1778728e-09 -3.4201912e-09 -17.756788 0 973323 -17.756788 -17.756788 -2.4408675e-11 -2.5514544e-11 -1.679433e-10 1.2023182e-10 -17.756788 0 Loop time of 2.0379 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7567536741 -17.75678789 -17.75678789 Force two-norm initial, final = 0.0314913 1.30149e-12 Force max component initial, final = 0.030939 7.16495e-13 Final line search alpha, max atom move = 1 7.16495e-13 Iterations, force evaluations = 910 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9233 | 1.9233 | 1.9233 | 0.0 | 94.38 Neigh | 0.003274 | 0.003274 | 0.003274 | 0.0 | 0.16 Comm | 0.02546 | 0.02546 | 0.02546 | 0.0 | 1.25 Output | 0.00039721 | 0.00039721 | 0.00039721 | 0.0 | 0.02 Modify | 0.0012178 | 0.0012178 | 0.0012178 | 0.0 | 0.06 Other | | 0.08428 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 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 : 973323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973323 -17.756375 -17.756375 0.5610782 -0.1374737 -0.0137792 1.8344875 -17.756375 0 973400 -17.756377 -17.756377 0.016843569 0.032721863 0.038705842 -0.020896997 -17.756377 0 973500 -17.756377 -17.756377 0.0046338398 0.01169111 0.013445767 -0.011235359 -17.756377 0 973600 -17.756377 -17.756377 2.1500614e-05 2.0452334e-05 4.4242459e-05 -1.9295246e-07 -17.756377 0 973629 -17.756377 -17.756377 -7.7798136e-05 -0.00028250262 -7.3258322e-05 0.00012236653 -17.756377 0 Loop time of 0.71 on 1 procs for 306 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7563752484 -17.7563774772 -17.7563774772 Force two-norm initial, final = 0.00795864 1.35467e-06 Force max component initial, final = 0.00782653 1.20528e-06 Final line search alpha, max atom move = 1 1.20528e-06 Iterations, force evaluations = 306 611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67007 | 0.67007 | 0.67007 | 0.0 | 94.38 Neigh | 0.001802 | 0.001802 | 0.001802 | 0.0 | 0.25 Comm | 0.0085869 | 0.0085869 | 0.0085869 | 0.0 | 1.21 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.05 Other | | 0.0291 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973629 -17.757148 -17.757148 -1.0482585 0.34392556 -0.063218838 -3.4254822 -17.757148 0 973700 -17.757155 -17.757155 0.0096445023 0.1503346 -0.077546682 -0.043854415 -17.757155 0 973800 -17.757156 -17.757156 -0.041308002 0.033371604 0.026604331 -0.18389994 -17.757156 0 973900 -17.757156 -17.757156 0.015930965 -0.014314281 -0.032525388 0.094632563 -17.757156 0 974000 -17.757156 -17.757156 0.046036998 0.035591069 0.083012049 0.019507876 -17.757156 0 974100 -17.757156 -17.757156 0.00021897513 -0.0018504172 0.0026257388 -0.00011839622 -17.757156 0 974200 -17.757156 -17.757156 -0.011649078 -0.020134913 -0.01238111 -0.0024312119 -17.757156 0 974300 -17.757156 -17.757156 -0.00052844029 -0.0013852941 -0.00084555563 0.00064552884 -17.757156 0 974400 -17.757156 -17.757156 0.00037834952 0.00033482465 0.00047220431 0.00032801961 -17.757156 0 974500 -17.757156 -17.757156 -2.3346887e-06 -1.4331111e-05 -9.017167e-06 1.6344212e-05 -17.757156 0 974541 -17.757156 -17.757156 -8.9509468e-06 -2.6783774e-05 -1.452972e-05 1.4460654e-05 -17.757156 0 Loop time of 2.12131 on 1 procs for 912 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7571479659 -17.7571558771 -17.7571558771 Force two-norm initial, final = 0.0148949 1.64065e-07 Force max component initial, final = 0.0146146 1.14265e-07 Final line search alpha, max atom move = 1 1.14265e-07 Iterations, force evaluations = 912 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0077 | 2.0077 | 2.0077 | 0.0 | 94.64 Neigh | 0.0017757 | 0.0017757 | 0.0017757 | 0.0 | 0.08 Comm | 0.025641 | 0.025641 | 0.025641 | 0.0 | 1.21 Output | 0.00021768 | 0.00021768 | 0.00021768 | 0.0 | 0.01 Modify | 0.0011115 | 0.0011115 | 0.0011115 | 0.0 | 0.05 Other | | 0.08485 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3758 ave 3758 max 3758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974541 -17.759086 -17.759086 -2.6259241 0.79463313 -0.11060949 -8.5617959 -17.759086 0 974600 -17.759135 -17.759135 0.016322284 -0.25346387 0.51581505 -0.21338432 -17.759135 0 974700 -17.759136 -17.759136 0.023950257 0.018778392 0.043417893 0.0096544862 -17.759136 0 974800 -17.759136 -17.759136 0.018236924 0.028984526 -0.011571006 0.037297253 -17.759136 0 974900 -17.759136 -17.759136 0.00040410303 -0.0026437959 0.0046977956 -0.00084169067 -17.759136 0 975000 -17.759136 -17.759136 5.1662869e-05 0.00035734385 3.410194e-07 -0.00020269627 -17.759136 0 975019 -17.759136 -17.759136 0.000102564 -1.5326474e-05 0.0001579199 0.00016509858 -17.759136 0 Loop time of 1.12142 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7590859281 -17.7591363063 -17.7591363063 Force two-norm initial, final = 0.0371991 1.28504e-06 Force max component initial, final = 0.0365266 7.04348e-07 Final line search alpha, max atom move = 1 7.04348e-07 Iterations, force evaluations = 478 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0545 | 1.0545 | 1.0545 | 0.0 | 94.03 Neigh | 0.0061502 | 0.0061502 | 0.0061502 | 0.0 | 0.55 Comm | 0.014454 | 0.014454 | 0.014454 | 0.0 | 1.29 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.0006516 | 0.0006516 | 0.0006516 | 0.0 | 0.06 Other | | 0.04557 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 975019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975019 -17.762222 -17.762222 -4.1884017 1.1929387 -0.15404953 -13.604094 -17.762222 0 975100 -17.762347 -17.762347 0.20550208 0.061201462 0.69207909 -0.13677431 -17.762347 0 975200 -17.76235 -17.76235 0.21031798 0.67004678 -0.015821334 -0.023271518 -17.76235 0 975300 -17.762352 -17.762352 0.039286568 -0.029076654 0.0072821069 0.13965425 -17.762352 0 975400 -17.762352 -17.762352 -0.020444869 -0.046225905 0.016260581 -0.031369283 -17.762352 0 975500 -17.762352 -17.762352 0.0086023451 0.02245474 0.0047900239 -0.0014377285 -17.762352 0 975600 -17.762352 -17.762352 -0.023648177 -0.031957863 -0.025712938 -0.013273729 -17.762352 0 975700 -17.762352 -17.762352 0.0047332383 0.0047881209 0.0064514439 0.0029601501 -17.762352 0 975800 -17.762352 -17.762352 -0.00016578779 0.00042236553 0.00017683957 -0.0010965685 -17.762352 0 975900 -17.762352 -17.762352 -0.0025521948 -0.001878167 -0.0032442483 -0.0025341691 -17.762352 0 976000 -17.762352 -17.762352 -0.00037147764 -0.00037869938 -0.0013445695 0.00060883598 -17.762352 0 976100 -17.762352 -17.762352 -0.00015329197 -7.5438257e-05 -5.5827037e-05 -0.00032861062 -17.762352 0 976200 -17.762352 -17.762352 -6.6392644e-06 -4.5212991e-05 2.9086627e-06 2.2386535e-05 -17.762352 0 976202 -17.762352 -17.762352 4.8802141e-06 8.5801154e-06 5.8790333e-06 1.8149367e-07 -17.762352 0 Loop time of 2.68843 on 1 procs for 1183 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7622224559 -17.7623521961 -17.7623521961 Force two-norm initial, final = 0.0590771 5.68792e-08 Force max component initial, final = 0.0580316 3.65933e-08 Final line search alpha, max atom move = 1 3.65933e-08 Iterations, force evaluations = 1183 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.531 | 2.531 | 2.531 | 0.0 | 94.14 Neigh | 0.012503 | 0.012503 | 0.012503 | 0.0 | 0.47 Comm | 0.03415 | 0.03415 | 0.03415 | 0.0 | 1.27 Output | 0.00026321 | 0.00026321 | 0.00026321 | 0.0 | 0.01 Modify | 0.0015125 | 0.0015125 | 0.0015125 | 0.0 | 0.06 Other | | 0.109 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976202 -17.766609 -17.766609 -5.749654 1.5165052 -0.19088001 -18.574587 -17.766609 0 976300 -17.766848 -17.766848 0.38735503 0.6162706 0.09131924 0.45447524 -17.766848 0 976400 -17.766852 -17.766852 -0.1107219 -0.32043493 -0.23994398 0.22821322 -17.766852 0 976500 -17.766853 -17.766853 -0.052334935 -0.21011929 0.14060071 -0.087486222 -17.766853 0 976600 -17.766856 -17.766856 0.039194386 0.0025448338 0.059780946 0.055257378 -17.766856 0 976700 -17.766856 -17.766856 0.00056524582 0.00081327099 0.00058045967 0.00030200679 -17.766856 0 976800 -17.766856 -17.766856 0.00023046678 0.00097391866 -7.7115918e-05 -0.00020540242 -17.766856 0 976900 -17.766856 -17.766856 9.5927225e-05 0.00017580016 5.3043363e-06 0.00010667718 -17.766856 0 976908 -17.766856 -17.766856 -3.5553214e-09 -9.9206999e-08 3.1007063e-07 -2.215296e-07 -17.766856 0 Loop time of 1.62594 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7666089175 -17.7668557753 -17.7668557753 Force two-norm initial, final = 0.0806164 3.56975e-08 Force max component initial, final = 0.0792198 9.09997e-09 Final line search alpha, max atom move = 0.5 4.54998e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5209 | 1.5209 | 1.5209 | 0.0 | 93.54 Neigh | 0.017344 | 0.017344 | 0.017344 | 0.0 | 1.07 Comm | 0.021466 | 0.021466 | 0.021466 | 0.0 | 1.32 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00098157 | 0.00098157 | 0.00098157 | 0.0 | 0.06 Other | | 0.06509 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 976908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976908 -17.772312 -17.772312 -7.3185913 1.7388414 -0.21528686 -23.479328 -17.772312 0 977000 -17.772704 -17.772704 -0.36214366 -1.2369057 -0.51713646 0.6676112 -17.772704 0 977100 -17.772714 -17.772714 -0.1278652 -0.27542643 0.12721743 -0.23538659 -17.772714 0 977200 -17.772715 -17.772715 0.014263506 -0.038058522 0.037484818 0.043364221 -17.772715 0 977300 -17.772715 -17.772715 0.00058927781 0.0042704877 0.0028062212 -0.0053088754 -17.772715 0 977400 -17.772715 -17.772715 0.003650193 0.0078592194 0.0030489379 4.2421646e-05 -17.772715 0 977500 -17.772715 -17.772715 0.00074221868 0.0058356559 -0.0032068628 -0.00040213706 -17.772715 0 977600 -17.772715 -17.772715 -0.00013345632 0.0031321807 -0.0024873519 -0.0010451977 -17.772715 0 977700 -17.772715 -17.772715 -0.00012654733 0.00019447048 -0.00073693965 0.00016282717 -17.772715 0 977800 -17.772715 -17.772715 6.7354958e-07 2.6974321e-06 -2.9991227e-06 2.3223393e-06 -17.772715 0 977853 -17.772715 -17.772715 1.8464922e-06 -1.1773689e-06 1.6241559e-05 -9.5247139e-06 -17.772715 0 Loop time of 2.16433 on 1 procs for 945 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7723119119 -17.7727148242 -17.7727148242 Force two-norm initial, final = 0.101836 8.05764e-08 Force max component initial, final = 0.100113 6.92318e-08 Final line search alpha, max atom move = 1 6.92318e-08 Iterations, force evaluations = 945 1887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0231 | 2.0231 | 2.0231 | 0.0 | 93.48 Neigh | 0.024472 | 0.024472 | 0.024472 | 0.0 | 1.13 Comm | 0.028481 | 0.028481 | 0.028481 | 0.0 | 1.32 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.01 Modify | 0.0011983 | 0.0011983 | 0.0011983 | 0.0 | 0.06 Other | | 0.0868 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977853 -17.77945 -17.77945 -8.1685737 2.800055 -0.10305663 -27.202719 -17.77945 0 977900 -17.779989 -17.779989 5.8227109 6.2697002 6.3488184 4.8496142 -17.779989 0 978000 -17.780022 -17.780022 0.34512591 0.66641611 0.064391617 0.30456999 -17.780022 0 978100 -17.780023 -17.780023 0.042008096 0.043973848 0.032333506 0.049716933 -17.780023 0 978200 -17.780024 -17.780024 0.08667749 0.03282565 0.14474395 0.082462864 -17.780024 0 978300 -17.780025 -17.780025 0.0044168366 0.014068645 -0.016234213 0.015416078 -17.780025 0 978400 -17.780025 -17.780025 -0.017889405 -0.0066305711 -0.021496845 -0.025540801 -17.780025 0 978500 -17.780025 -17.780025 0.0081643068 0.0031935779 0.039530025 -0.018230682 -17.780025 0 978600 -17.780025 -17.780025 -0.008160185 0.0015269862 -0.00086598015 -0.025141561 -17.780025 0 978700 -17.780025 -17.780025 -0.0036319604 -0.0079394344 -0.0060291444 0.0030726977 -17.780025 0 978800 -17.780025 -17.780025 0.00058083506 0.0004413581 0.00045251586 0.00084863122 -17.780025 0 978833 -17.780025 -17.780025 -0.00056959076 -0.0004356901 -0.00042300047 -0.00085008171 -17.780025 0 Loop time of 2.20097 on 1 procs for 980 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7794503536 -17.7800247068 -17.7800247068 Force two-norm initial, final = 0.118363 4.46016e-06 Force max component initial, final = 0.115951 3.6235e-06 Final line search alpha, max atom move = 1 3.6235e-06 Iterations, force evaluations = 980 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0605 | 2.0605 | 2.0605 | 0.0 | 93.62 Neigh | 0.021617 | 0.021617 | 0.021617 | 0.0 | 0.98 Comm | 0.028892 | 0.028892 | 0.028892 | 0.0 | 1.31 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.001235 | 0.001235 | 0.001235 | 0.0 | 0.06 Other | | 0.08849 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 978833 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978833 -17.788049 -17.788049 -9.7356207 2.7525298 -0.1261618 -31.83323 -17.788049 0 978900 -17.788849 -17.788849 0.34491631 0.11807698 0.088488461 0.8281835 -17.788849 0 979000 -17.78888 -17.78888 -0.0087652773 -0.024026091 -0.020538937 0.018269196 -17.78888 0 979100 -17.78888 -17.78888 -0.047136303 -0.0038766003 -0.05924216 -0.078290148 -17.78888 0 979200 -17.78888 -17.78888 -0.1021883 -0.089666101 -0.081528935 -0.13536987 -17.78888 0 979300 -17.78888 -17.78888 0.0070518295 0.024084065 0.016509484 -0.01943806 -17.78888 0 979400 -17.78888 -17.78888 -0.0017649966 -0.0021879975 0.0045530084 -0.0076600006 -17.78888 0 979500 -17.78888 -17.78888 0.00075260182 0.00027850257 0.0006087306 0.0013705723 -17.78888 0 979600 -17.78888 -17.78888 4.3653828e-05 -1.6183656e-05 -1.0664286e-05 0.00015780942 -17.78888 0 979620 -17.78888 -17.78888 6.8000553e-05 -0.00042712621 0.00033796153 0.00029316634 -17.78888 0 Loop time of 1.76998 on 1 procs for 787 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7880494991 -17.7888800208 -17.7888800208 Force two-norm initial, final = 0.13827 2.64471e-06 Force max component initial, final = 0.135639 1.81902e-06 Final line search alpha, max atom move = 1 1.81902e-06 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6512 | 1.6512 | 1.6512 | 0.0 | 93.29 Neigh | 0.022699 | 0.022699 | 0.022699 | 0.0 | 1.28 Comm | 0.02334 | 0.02334 | 0.02334 | 0.0 | 1.32 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0010204 | 0.0010204 | 0.0010204 | 0.0 | 0.06 Other | | 0.07154 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979620 -17.798247 -17.798247 -11.301006 2.4259394 -0.032563295 -36.296395 -17.798247 0 979700 -17.79927 -17.79927 1.107684 -2.1764333 1.2745185 4.2249669 -17.79927 0 979800 -17.799307 -17.799307 -0.003426464 -0.004795557 -0.004924788 -0.0005590471 -17.799307 0 979900 -17.799308 -17.799308 0.0023543479 0.0023779056 0.0021312685 0.0025538698 -17.799308 0 980000 -17.799308 -17.799308 0.0019761171 0.0012631272 -0.0014581786 0.0061234027 -17.799308 0 980090 -17.799308 -17.799308 -1.8307726e-05 0.001071283 0.00015776207 -0.0012839683 -17.799308 0 Loop time of 1.09748 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 = -17.7982466911 -17.7993079086 -17.7993079086 Force two-norm initial, final = 0.157391 7.16133e-06 Force max component initial, final = 0.154585 5.46853e-06 Final line search alpha, max atom move = 1 5.46853e-06 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0022 | 1.0022 | 1.0022 | 0.0 | 91.32 Neigh | 0.035169 | 0.035169 | 0.035169 | 0.0 | 3.20 Comm | 0.0157 | 0.0157 | 0.0157 | 0.0 | 1.43 Output | 7.9393e-05 | 7.9393e-05 | 7.9393e-05 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.05 Other | | 0.04374 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 980090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980090 -17.80999 -17.80999 -13.869345 0.3712982 0.22801724 -42.207352 -17.80999 0 980100 -17.810933 -17.810933 -19.01488 -13.493507 -13.491994 -30.059139 -17.810933 0 980200 -17.811364 -17.811364 2.1448192 -0.69047712 3.6358626 3.4890722 -17.811364 0 980300 -17.811383 -17.811383 -0.060474491 0.15340747 -0.17304116 -0.16178978 -17.811383 0 980400 -17.811383 -17.811383 0.0061022477 0.030895155 -0.0010342839 -0.011554129 -17.811383 0 980500 -17.811384 -17.811384 0.074456355 0.057955456 0.092162212 0.073251396 -17.811384 0 980600 -17.811384 -17.811384 -0.024840808 -0.031588821 -0.028906168 -0.014027435 -17.811384 0 980700 -17.811384 -17.811384 0.015972056 0.024575284 0.024725904 -0.0013850204 -17.811384 0 980800 -17.811384 -17.811384 0.00076449807 0.016694376 -0.006628173 -0.0077727085 -17.811384 0 980900 -17.811384 -17.811384 -0.00024848334 -0.012113297 0.014648271 -0.003280424 -17.811384 0 981000 -17.811384 -17.811384 -0.0095920195 -0.014713114 -0.0052776969 -0.0087852472 -17.811384 0 981100 -17.811384 -17.811384 -0.00031754238 -0.0044700624 2.1703678e-05 0.0034957316 -17.811384 0 981200 -17.811384 -17.811384 -0.0018456883 -0.0010641828 -0.0016429523 -0.0028299298 -17.811384 0 981300 -17.811384 -17.811384 0.00072849302 0.0007827794 0.00044010487 0.0009625948 -17.811384 0 981400 -17.811384 -17.811384 -0.0003519098 -0.00049005204 -0.00016038009 -0.00040529727 -17.811384 0 981500 -17.811384 -17.811384 -1.1471589e-05 -6.9801014e-06 -1.8517791e-05 -8.916875e-06 -17.811384 0 981505 -17.811384 -17.811384 -2.8510183e-08 2.3061536e-06 1.3301935e-07 -2.5247035e-06 -17.811384 0 Loop time of 3.1748 on 1 procs for 1415 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8099903621 -17.8113839627 -17.8113839627 Force two-norm initial, final = 0.182384 1.04573e-07 Force max component initial, final = 0.179671 2.71332e-08 Final line search alpha, max atom move = 0.5 1.35666e-08 Iterations, force evaluations = 1415 2826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9742 | 2.9742 | 2.9742 | 0.0 | 93.68 Neigh | 0.027318 | 0.027318 | 0.027318 | 0.0 | 0.86 Comm | 0.041038 | 0.041038 | 0.041038 | 0.0 | 1.29 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.01 Modify | 0.0019071 | 0.0019071 | 0.0019071 | 0.0 | 0.06 Other | | 0.13 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 981505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981505 -17.823374 -17.823374 -15.930004 -2.3967367 0.27707998 -45.670355 -17.823374 0 981600 -17.825036 -17.825036 -0.15465292 -0.57896316 0.18536704 -0.070362645 -17.825036 0 981700 -17.825047 -17.825047 -0.075120367 0.00040863679 -0.2059242 -0.019845538 -17.825047 0 981800 -17.825047 -17.825047 0.0063010956 -0.0073105553 0.014081975 0.012131867 -17.825047 0 981900 -17.825047 -17.825047 -1.2606715e-05 -1.7377944e-05 -0.00018471188 0.00016426968 -17.825047 0 982000 -17.825047 -17.825047 -3.2247428e-05 -3.4076584e-05 -0.00010068683 3.8021129e-05 -17.825047 0 982084 -17.825047 -17.825047 -1.8054486e-06 -3.0594851e-06 1.7300266e-06 -4.0868874e-06 -17.825047 0 Loop time of 1.35547 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 = -17.8233743896 -17.8250467993 -17.8250467993 Force two-norm initial, final = 0.197584 2.40544e-08 Force max component initial, final = 0.1943 1.73875e-08 Final line search alpha, max atom move = 1 1.73875e-08 Iterations, force evaluations = 579 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2501 | 1.2501 | 1.2501 | 0.0 | 92.22 Neigh | 0.032098 | 0.032098 | 0.032098 | 0.0 | 2.37 Comm | 0.018648 | 0.018648 | 0.018648 | 0.0 | 1.38 Output | 0.0001204 | 0.0001204 | 0.0001204 | 0.0 | 0.01 Modify | 0.00076461 | 0.00076461 | 0.00076461 | 0.0 | 0.06 Other | | 0.05378 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 66 Dangerous builds = 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 : 982084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982084 -17.837939 -17.837939 -15.265907 -1.0886896 1.2124594 -45.921491 -17.837939 0 982100 -17.839431 -17.839431 0.31204015 7.1232847 -2.363215 -3.8239493 -17.839431 0 982200 -17.839693 -17.839693 -0.010930244 0.001719663 -0.01864873 -0.015861664 -17.839693 0 982300 -17.839695 -17.839695 -0.012925084 -0.0035238932 -0.0053718763 -0.029879484 -17.839695 0 982400 -17.839695 -17.839695 0.00094128804 -0.00010548216 -0.00051431649 0.0034436628 -17.839695 0 982500 -17.839695 -17.839695 -0.0054057799 -0.0013714757 -0.011831638 -0.0030142261 -17.839695 0 982600 -17.839695 -17.839695 3.0552658e-05 9.5688784e-05 -2.4327265e-05 2.0296455e-05 -17.839695 0 982615 -17.839695 -17.839695 -1.6586179e-05 -3.1278299e-05 -6.5896227e-06 -1.1890616e-05 -17.839695 0 Loop time of 1.26769 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 = -17.8379386572 -17.8396953733 -17.8396953733 Force two-norm initial, final = 0.198609 1.70116e-07 Force max component initial, final = 0.195242 1.32888e-07 Final line search alpha, max atom move = 1 1.32888e-07 Iterations, force evaluations = 531 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1749 | 1.1749 | 1.1749 | 0.0 | 92.68 Neigh | 0.024471 | 0.024471 | 0.024471 | 0.0 | 1.93 Comm | 0.01665 | 0.01665 | 0.01665 | 0.0 | 1.31 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.06 Other | | 0.0508 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 49 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 : 982615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982615 -17.852693 -17.852693 -15.547778 -3.8115007 2.0635707 -44.895405 -17.852693 0 982700 -17.854368 -17.854368 -0.68134993 -2.3705924 -0.66846972 0.99501238 -17.854368 0 982800 -17.854398 -17.854398 0.57974637 0.9849657 0.63375602 0.1205174 -17.854398 0 982900 -17.854399 -17.854399 0.074873699 -0.018869005 -0.00682285 0.25031295 -17.854399 0 983000 -17.854401 -17.854401 0.041060467 0.03188061 0.041767763 0.049533027 -17.854401 0 983100 -17.854401 -17.854401 -0.017195015 0.029819657 0.063222523 -0.14462722 -17.854401 0 983200 -17.854401 -17.854401 0.00096808325 -0.0032711464 0.00012093137 0.0060544648 -17.854401 0 983300 -17.854401 -17.854401 0.0017609751 0.00082676038 0.0012461488 0.0032100162 -17.854401 0 983304 -17.854401 -17.854401 0.00080558309 0.0018749152 0.00099093251 -0.00044909848 -17.854401 0 Loop time of 1.54153 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8526929483 -17.8544009316 -17.8544009316 Force two-norm initial, final = 0.194923 9.22555e-06 Force max component initial, final = 0.190765 7.96129e-06 Final line search alpha, max atom move = 1 7.96129e-06 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4307 | 1.4307 | 1.4307 | 0.0 | 92.81 Neigh | 0.027547 | 0.027547 | 0.027547 | 0.0 | 1.79 Comm | 0.020663 | 0.020663 | 0.020663 | 0.0 | 1.34 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00088334 | 0.00088334 | 0.00088334 | 0.0 | 0.06 Other | | 0.06157 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 983304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983304 -17.866378 -17.866378 -14.528401 -6.304424 2.8784578 -40.159235 -17.866378 0 983400 -17.867727 -17.867727 -0.55335201 -0.80754278 0.13351818 -0.98603144 -17.867727 0 983500 -17.867754 -17.867754 0.059284878 0.16199191 0.057560076 -0.041697351 -17.867754 0 983600 -17.867754 -17.867754 0.02444152 -0.028086696 0.047434354 0.053976901 -17.867754 0 983700 -17.867754 -17.867754 -0.0020902951 -0.0053989781 -0.01139356 0.010521653 -17.867754 0 983800 -17.867754 -17.867754 -0.0025064536 0.0037069646 -0.0059290435 -0.0052972818 -17.867754 0 983900 -17.867754 -17.867754 0.0015765554 0.0081983479 0.00012294385 -0.0035916255 -17.867754 0 984000 -17.867754 -17.867754 0.019229347 0.034281877 0.013729672 0.0096764926 -17.867754 0 984100 -17.867754 -17.867754 -0.002538012 0.00036671451 -0.0009418808 -0.0070388697 -17.867754 0 984200 -17.867754 -17.867754 -0.0041794928 -0.0049118405 -0.0041825887 -0.0034440491 -17.867754 0 984300 -17.867754 -17.867754 -0.0011425658 -0.0025818924 -0.0025358824 0.0016900775 -17.867754 0 984400 -17.867754 -17.867754 0.00023615378 0.00030826844 0.00032200611 7.8186782e-05 -17.867754 0 984500 -17.867754 -17.867754 8.7916421e-05 7.4746196e-05 7.1721436e-05 0.00011728163 -17.867754 0 984600 -17.867754 -17.867754 8.9738475e-06 -6.5354761e-06 -8.8456343e-06 4.2302653e-05 -17.867754 0 984700 -17.867754 -17.867754 -4.1808671e-08 -9.2459642e-08 -1.0215632e-07 6.9189953e-08 -17.867754 0 984710 -17.867754 -17.867754 -3.671663e-08 -3.4153158e-08 -3.383504e-08 -4.2161693e-08 -17.867754 0 Loop time of 3.26945 on 1 procs for 1406 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8663782119 -17.8677543673 -17.8677543673 Force two-norm initial, final = 0.176061 3.74707e-10 Force max component initial, final = 0.170542 1.79063e-10 Final line search alpha, max atom move = 0.5 8.95317e-11 Iterations, force evaluations = 1406 2809 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.055 | 3.055 | 3.055 | 0.0 | 93.44 Neigh | 0.040348 | 0.040348 | 0.040348 | 0.0 | 1.23 Comm | 0.041818 | 0.041818 | 0.041818 | 0.0 | 1.28 Output | 0.00036383 | 0.00036383 | 0.00036383 | 0.0 | 0.01 Modify | 0.0018208 | 0.0018208 | 0.0018208 | 0.0 | 0.06 Other | | 0.1301 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 984710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984710 -17.877176 -17.877176 -12.174459 -8.1910095 5.6249036 -33.95727 -17.877176 0 984800 -17.878025 -17.878025 -0.025553539 0.019737743 -0.01999715 -0.07640121 -17.878025 0 984900 -17.878031 -17.878031 -0.08745229 -0.15277003 0.060848186 -0.17043502 -17.878031 0 985000 -17.878032 -17.878032 0.0042474978 0.017800402 -0.0023920563 -0.0026658528 -17.878032 0 985100 -17.878032 -17.878032 0.014294598 0.021948394 0.0058496316 0.015085768 -17.878032 0 985200 -17.878032 -17.878032 -0.0054953664 -0.010823707 -0.0016327225 -0.0040296699 -17.878032 0 985280 -17.878032 -17.878032 -0.00010325857 -0.00024910656 -5.7707847e-05 -2.9613168e-06 -17.878032 0 Loop time of 1.3089 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.877175729 -17.8780315999 -17.8780315999 Force two-norm initial, final = 0.152297 1.13894e-06 Force max component initial, final = 0.144132 1.05694e-06 Final line search alpha, max atom move = 1 1.05694e-06 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2205 | 1.2205 | 1.2205 | 0.0 | 93.25 Neigh | 0.01907 | 0.01907 | 0.01907 | 0.0 | 1.46 Comm | 0.016861 | 0.016861 | 0.016861 | 0.0 | 1.29 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00074744 | 0.00074744 | 0.00074744 | 0.0 | 0.06 Other | | 0.05159 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 41 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 : 985280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985280 -17.88344 -17.88344 -6.3314628 -9.9300291 8.0226114 -17.086971 -17.88344 0 985300 -17.883632 -17.883632 0.13181208 4.343661 1.9232688 -5.8714935 -17.883632 0 985400 -17.883685 -17.883685 -0.068828355 0.041209241 -0.089835094 -0.15785921 -17.883685 0 985500 -17.883685 -17.883685 0.012163541 -0.048837769 0.081834348 0.0034940436 -17.883685 0 985600 -17.883685 -17.883685 0.009807104 0.0082536476 0.0065367478 0.014630917 -17.883685 0 985700 -17.883685 -17.883685 -0.0033561757 -0.0063229478 -0.00091259313 -0.0028329861 -17.883685 0 985800 -17.883685 -17.883685 -0.00048844411 -0.001005141 -0.00040352165 -5.6669647e-05 -17.883685 0 985900 -17.883685 -17.883685 -0.0015657956 -0.0012817581 -0.00046661835 -0.0029490104 -17.883685 0 986000 -17.883685 -17.883685 -5.8701133e-05 0.00086315414 0.00029972794 -0.0013389855 -17.883685 0 986055 -17.883685 -17.883685 -7.0598806e-05 -0.00010222844 -0.00034320764 0.00023363966 -17.883685 0 Loop time of 1.72037 on 1 procs for 775 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8834395056 -17.8836852711 -17.8836852711 Force two-norm initial, final = 0.0915937 1.83715e-06 Force max component initial, final = 0.0724972 1.4556e-06 Final line search alpha, max atom move = 1 1.4556e-06 Iterations, force evaluations = 775 1547 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6029 | 1.6029 | 1.6029 | 0.0 | 93.17 Neigh | 0.022779 | 0.022779 | 0.022779 | 0.0 | 1.32 Comm | 0.022909 | 0.022909 | 0.022909 | 0.0 | 1.33 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.06 Other | | 0.07052 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 50 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986055 -17.884326 -17.884326 -0.81095893 -10.659594 10.080509 -1.8537916 -17.884326 0 986100 -17.884338 -17.884338 0.24035667 0.13398793 0.19399707 0.393085 -17.884338 0 986200 -17.884338 -17.884338 -0.004428853 -0.0072130333 -0.012437569 0.0063640435 -17.884338 0 986300 -17.884338 -17.884338 -0.004034308 -0.0035786561 -0.0064631656 -0.0020611024 -17.884338 0 986400 -17.884338 -17.884338 -0.0024832984 -0.00063745231 0.0021989808 -0.0090114237 -17.884338 0 986500 -17.884338 -17.884338 0.00023662059 0.0003363685 0.0001963073 0.00017718597 -17.884338 0 986600 -17.884338 -17.884338 -3.2564914e-07 -9.7488016e-07 -5.6886168e-07 5.6679441e-07 -17.884338 0 986700 -17.884338 -17.884338 7.9858668e-07 1.2245151e-06 1.1430759e-06 2.8169005e-08 -17.884338 0 986800 -17.884338 -17.884338 -4.3090366e-09 -1.0770817e-08 -1.9556029e-09 -2.006903e-10 -17.884338 0 986891 -17.884338 -17.884338 1.4478521e-11 1.793576e-09 -4.8126389e-10 -1.2688765e-09 -17.884338 0 Loop time of 1.88167 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 = -17.8843255816 -17.8843383385 -17.8843383385 Force two-norm initial, final = 0.0627491 1.09066e-11 Force max component initial, final = 0.0452181 7.60993e-12 Final line search alpha, max atom move = 1 7.60993e-12 Iterations, force evaluations = 836 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.779 | 1.779 | 1.779 | 0.0 | 94.55 Neigh | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.05 Comm | 0.022866 | 0.022866 | 0.022866 | 0.0 | 1.22 Output | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.01 Modify | 0.0010538 | 0.0010538 | 0.0010538 | 0.0 | 0.06 Other | | 0.07751 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986891 -17.880804 -17.880804 4.4045226 -9.350628 11.215316 11.34888 -17.880804 0 986900 -17.880881 -17.880881 0.54669296 0.92068645 0.13753622 0.5818562 -17.880881 0 987000 -17.880909 -17.880909 0.22802141 0.43057844 0.2646176 -0.011131825 -17.880909 0 987100 -17.88091 -17.88091 -0.012861404 -0.18403055 0.06248338 0.082962953 -17.88091 0 987200 -17.88091 -17.88091 -0.041347985 0.065504182 -0.084392586 -0.10515555 -17.88091 0 987300 -17.880911 -17.880911 -0.00037176432 0.0045066222 -0.0075897972 0.0019678821 -17.880911 0 987400 -17.880911 -17.880911 0.00075596396 -0.00078997526 -7.6783771e-05 0.0031346509 -17.880911 0 987500 -17.880911 -17.880911 6.8580204e-05 3.2987259e-05 2.2368504e-05 0.00015038485 -17.880911 0 987530 -17.880911 -17.880911 -1.3650707e-05 -5.3192686e-05 -4.9213605e-05 6.145417e-05 -17.880911 0 Loop time of 1.45982 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 = -17.8808039962 -17.8809108447 -17.8809108447 Force two-norm initial, final = 0.0790173 4.36629e-07 Force max component initial, final = 0.0481409 2.60675e-07 Final line search alpha, max atom move = 1 2.60675e-07 Iterations, force evaluations = 639 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3741 | 1.3741 | 1.3741 | 0.0 | 94.13 Neigh | 0.0070941 | 0.0070941 | 0.0070941 | 0.0 | 0.49 Comm | 0.018244 | 0.018244 | 0.018244 | 0.0 | 1.25 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.01 Modify | 0.00089955 | 0.00089955 | 0.00089955 | 0.0 | 0.06 Other | | 0.05927 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 987530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987530 -17.874754 -17.874754 7.145722 -9.3549007 11.189253 19.602813 -17.874754 0 987600 -17.875037 -17.875037 -0.51771553 -0.35276254 -0.6299775 -0.57040656 -17.875037 0 987700 -17.875042 -17.875042 -0.18799091 -0.26936952 -0.28558093 -0.0090222876 -17.875042 0 987800 -17.875043 -17.875043 -0.012514924 -0.010121227 -0.063962912 0.036539367 -17.875043 0 987900 -17.875043 -17.875043 0.014277957 -0.015705852 -0.022786199 0.081325923 -17.875043 0 988000 -17.875043 -17.875043 -0.040258733 -0.041029246 -0.04553477 -0.034212182 -17.875043 0 988100 -17.875043 -17.875043 0.0022285391 0.017530884 0.026174205 -0.037019472 -17.875043 0 988200 -17.875043 -17.875043 0.0072683271 0.0062059674 0.0054766799 0.010122334 -17.875043 0 988300 -17.875043 -17.875043 -0.0004142549 0.0017134221 -0.0025941356 -0.00036205128 -17.875043 0 988340 -17.875043 -17.875043 0.00047251847 -0.00029609752 -0.00057898849 0.0022926414 -17.875043 0 Loop time of 1.8998 on 1 procs for 810 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8747537715 -17.8750427552 -17.8750427552 Force two-norm initial, final = 0.104927 1.03844e-05 Force max component initial, final = 0.0831638 9.72582e-06 Final line search alpha, max atom move = 1 9.72582e-06 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7895 | 1.7895 | 1.7895 | 0.0 | 94.19 Neigh | 0.011731 | 0.011731 | 0.011731 | 0.0 | 0.62 Comm | 0.022656 | 0.022656 | 0.022656 | 0.0 | 1.19 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.00099468 | 0.00099468 | 0.00099468 | 0.0 | 0.05 Other | | 0.07478 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 988340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988340 -17.867832 -17.867832 8.0636359 -8.1411876 9.4274298 22.904666 -17.867832 0 988400 -17.868202 -17.868202 0.28597842 0.92264597 -0.089509546 0.024798829 -17.868202 0 988500 -17.868211 -17.868211 0.011077614 -0.18847553 -0.027362556 0.24907093 -17.868211 0 988600 -17.868212 -17.868212 -0.0073447472 0.024219021 0.034062272 -0.080315534 -17.868212 0 988700 -17.868212 -17.868212 -0.0012429909 0.048657574 -0.063092097 0.010705551 -17.868212 0 988800 -17.868212 -17.868212 0.0010619869 0.0001714247 -0.0015198969 0.004534433 -17.868212 0 988834 -17.868212 -17.868212 0.00072992726 0.00090195776 0.0007878718 0.00049995222 -17.868212 0 Loop time of 1.17825 on 1 procs for 494 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.867832322 -17.8682119129 -17.8682119129 Force two-norm initial, final = 0.112233 6.21185e-06 Force max component initial, final = 0.0971914 3.82883e-06 Final line search alpha, max atom move = 1 3.82883e-06 Iterations, force evaluations = 494 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1069 | 1.1069 | 1.1069 | 0.0 | 93.94 Neigh | 0.012813 | 0.012813 | 0.012813 | 0.0 | 1.09 Comm | 0.013782 | 0.013782 | 0.013782 | 0.0 | 1.17 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00058389 | 0.00058389 | 0.00058389 | 0.0 | 0.05 Other | | 0.04406 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 988834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988834 -17.861183 -17.861183 9.4208855 -6.4017003 8.6940011 25.970356 -17.861183 0 988900 -17.861577 -17.861577 2.030814 1.008933 2.027866 3.0556429 -17.861577 0 989000 -17.861584 -17.861584 0.096944714 -0.0086164131 0.07557029 0.22388027 -17.861584 0 989100 -17.861585 -17.861585 0.048014187 0.022751366 0.13511627 -0.013825071 -17.861585 0 989200 -17.861586 -17.861586 -0.17750842 -0.021356697 -0.49914192 -0.012026629 -17.861586 0 989300 -17.861587 -17.861587 -0.0051985517 -0.0050348962 -0.0042469256 -0.0063138333 -17.861587 0 989400 -17.861587 -17.861587 -0.00056383459 -0.00019978824 -0.00053759508 -0.00095412045 -17.861587 0 989500 -17.861587 -17.861587 1.9945713e-05 -2.9001439e-05 0.00021677443 -0.00012793585 -17.861587 0 989540 -17.861587 -17.861587 -1.0980475e-09 -6.4325062e-08 4.0160852e-08 2.0870068e-08 -17.861587 0 Loop time of 1.57879 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.861183398 -17.861586728 -17.861586728 Force two-norm initial, final = 0.120843 1.62412e-08 Force max component initial, final = 0.110226 3.98548e-09 Final line search alpha, max atom move = 0.5 1.99274e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4799 | 1.4799 | 1.4799 | 0.0 | 93.74 Neigh | 0.016571 | 0.016571 | 0.016571 | 0.0 | 1.05 Comm | 0.019383 | 0.019383 | 0.019383 | 0.0 | 1.23 Output | 0.00016451 | 0.00016451 | 0.00016451 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.05 Other | | 0.06195 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 36 Dangerous builds = 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 : 989540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989540 -17.855533 -17.855533 7.1796208 -4.8908796 6.8869415 19.5428 -17.855533 0 989600 -17.85579 -17.85579 -0.34182354 -0.21930711 -0.47763441 -0.3285291 -17.85579 0 989700 -17.855797 -17.855797 -0.06930923 -0.35042495 0.013469129 0.12902813 -17.855797 0 989800 -17.855802 -17.855802 0.094763098 0.0086251179 0.26266141 0.013002766 -17.855802 0 989900 -17.855804 -17.855804 0.024779921 0.020255459 0.020293044 0.033791259 -17.855804 0 990000 -17.855805 -17.855805 0.0043660242 0.013275386 0.0052321302 -0.0054094437 -17.855805 0 990100 -17.855805 -17.855805 -8.3254915e-05 0.0012265926 -0.00060625377 -0.0008701036 -17.855805 0 990200 -17.855805 -17.855805 -0.00051193296 -0.00029219538 -0.00062877693 -0.00061482657 -17.855805 0 990300 -17.855805 -17.855805 -0.00066814135 -0.00041705222 -0.0012176109 -0.0003697609 -17.855805 0 990376 -17.855805 -17.855805 6.0784834e-05 0.00027315773 -0.00012986521 3.9061983e-05 -17.855805 0 Loop time of 1.91284 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.855533343 -17.8558046565 -17.8558046565 Force two-norm initial, final = 0.0917666 1.3851e-06 Force max component initial, final = 0.0829683 1.16003e-06 Final line search alpha, max atom move = 1 1.16003e-06 Iterations, force evaluations = 836 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7998 | 1.7998 | 1.7998 | 0.0 | 94.09 Neigh | 0.010989 | 0.010989 | 0.010989 | 0.0 | 0.57 Comm | 0.023666 | 0.023666 | 0.023666 | 0.0 | 1.24 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.0011463 | 0.0011463 | 0.0011463 | 0.0 | 0.06 Other | | 0.07702 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 990376 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990376 -17.851123 -17.851123 5.1979453 -4.125383 4.6793071 15.039912 -17.851123 0 990400 -17.851265 -17.851265 -0.07916367 -0.27712954 -0.15322846 0.19286699 -17.851265 0 990500 -17.851281 -17.851281 -0.048333551 0.31212803 -0.11743135 -0.33969733 -17.851281 0 990600 -17.851284 -17.851284 0.0058912333 0.010536974 0.0059084414 0.001228284 -17.851284 0 990700 -17.851284 -17.851284 0.0090436695 0.003227514 0.011465641 0.012437853 -17.851284 0 990800 -17.851284 -17.851284 -0.0026123923 -0.0029046941 -0.0010138529 -0.0039186299 -17.851284 0 990900 -17.851284 -17.851284 0.0012180478 0.00022451168 0.0011037226 0.0023259091 -17.851284 0 991000 -17.851284 -17.851284 -0.00015775519 4.6369462e-05 -0.00021567811 -0.00030395692 -17.851284 0 991082 -17.851284 -17.851284 -3.2325435e-08 -1.6659818e-06 1.790037e-06 -2.2103142e-07 -17.851284 0 Loop time of 1.60488 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8511228805 -17.8512838363 -17.8512838363 Force two-norm initial, final = 0.0701929 7.51471e-08 Force max component initial, final = 0.0638653 1.88529e-08 Final line search alpha, max atom move = 0.5 9.42645e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5061 | 1.5061 | 1.5061 | 0.0 | 93.84 Neigh | 0.013242 | 0.013242 | 0.013242 | 0.0 | 0.83 Comm | 0.019933 | 0.019933 | 0.019933 | 0.0 | 1.24 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00095248 | 0.00095248 | 0.00095248 | 0.0 | 0.06 Other | | 0.06452 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 28 Dangerous builds = 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 : 991082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991082 -17.848146 -17.848146 3.7137512 -2.2009342 3.2586243 10.083564 -17.848146 0 991100 -17.84821 -17.84821 0.0028734829 -1.4644876 -0.28506426 1.7581723 -17.84821 0 991200 -17.848219 -17.848219 -0.22749482 -0.14214977 -0.092127777 -0.44820692 -17.848219 0 991300 -17.848219 -17.848219 -0.021570572 -0.064637226 -0.024875231 0.02480074 -17.848219 0 991400 -17.848219 -17.848219 0.014006332 0.006828892 0.0078531285 0.027336976 -17.848219 0 991500 -17.848219 -17.848219 0.00026984903 0.0009751067 0.00047074513 -0.00063630474 -17.848219 0 991600 -17.848219 -17.848219 -0.0022573825 -0.0013018603 -0.0019299344 -0.0035403527 -17.848219 0 991700 -17.848219 -17.848219 3.0547088e-06 -2.1174191e-05 5.0725897e-06 2.5265728e-05 -17.848219 0 991717 -17.848219 -17.848219 0.00013041858 0.00017465672 0.00010817958 0.00010841944 -17.848219 0 Loop time of 1.44821 on 1 procs for 635 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8481464187 -17.8482190222 -17.8482190222 Force two-norm initial, final = 0.0466669 9.90509e-07 Force max component initial, final = 0.0428257 7.41891e-07 Final line search alpha, max atom move = 1 7.41891e-07 Iterations, force evaluations = 635 1267 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3645 | 1.3645 | 1.3645 | 0.0 | 94.22 Neigh | 0.005949 | 0.005949 | 0.005949 | 0.0 | 0.41 Comm | 0.017934 | 0.017934 | 0.017934 | 0.0 | 1.24 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00080109 | 0.00080109 | 0.00080109 | 0.0 | 0.06 Other | | 0.05886 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 991717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991717 -17.846681 -17.846681 2.1274255 -0.41969463 1.9757214 4.8262496 -17.846681 0 991800 -17.846697 -17.846697 0.13452642 0.15346988 0.079510502 0.17059888 -17.846697 0 991900 -17.846697 -17.846697 0.01318776 0.0043205464 0.0077666947 0.027476038 -17.846697 0 992000 -17.846697 -17.846697 0.0050088477 0.0083346324 0.004102058 0.0025898527 -17.846697 0 992093 -17.846697 -17.846697 -0.0011747095 -0.0025867924 -0.0014899024 0.00055256636 -17.846697 0 Loop time of 0.843736 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 = -17.8466807897 -17.8466974134 -17.8466974134 Force two-norm initial, final = 0.0225459 1.29066e-05 Force max component initial, final = 0.0204999 1.09884e-05 Final line search alpha, max atom move = 1 1.09884e-05 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79485 | 0.79485 | 0.79485 | 0.0 | 94.21 Neigh | 0.0032718 | 0.0032718 | 0.0032718 | 0.0 | 0.39 Comm | 0.010555 | 0.010555 | 0.010555 | 0.0 | 1.25 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00045419 | 0.00045419 | 0.00045419 | 0.0 | 0.05 Other | | 0.03453 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992093 -17.846779 -17.846779 -0.60738328 -0.31751012 -0.63242928 -0.87221044 -17.846779 0 992100 -17.846779 -17.846779 -0.81926407 -0.23233715 -0.7793288 -1.4461262 -17.846779 0 992200 -17.84678 -17.84678 0.048911445 0.04583243 0.13368455 -0.032782648 -17.84678 0 992300 -17.84678 -17.84678 -0.014260421 -0.096055531 -0.068581811 0.12185608 -17.84678 0 992400 -17.84678 -17.84678 0.025990891 0.021038678 0.025882906 0.031051087 -17.84678 0 992500 -17.84678 -17.84678 -0.00084835181 -0.0026078289 -0.00080570877 0.00086848225 -17.84678 0 992567 -17.84678 -17.84678 -0.00011170316 -4.916073e-05 -8.2766256e-05 -0.0002031825 -17.84678 0 Loop time of 1.07882 on 1 procs for 474 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8467785073 -17.8467801482 -17.8467801482 Force two-norm initial, final = 0.00483331 1.07026e-06 Force max component initial, final = 0.00370503 8.63075e-07 Final line search alpha, max atom move = 1 8.63075e-07 Iterations, force evaluations = 474 947 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0204 | 1.0204 | 1.0204 | 0.0 | 94.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013176 | 0.013176 | 0.013176 | 0.0 | 1.22 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00066662 | 0.00066662 | 0.00066662 | 0.0 | 0.06 Other | | 0.04446 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992567 -17.848562 -17.848562 -1.4687345 2.1630457 -1.477587 -5.0916622 -17.848562 0 992600 -17.848584 -17.848584 -0.30491132 -0.0036940361 -1.0250444 0.11400444 -17.848584 0 992700 -17.848586 -17.848586 -0.11462566 -0.060440122 -0.19986359 -0.083573272 -17.848586 0 992800 -17.848586 -17.848586 0.016779797 0.020943832 0.011025166 0.018370393 -17.848586 0 992900 -17.848586 -17.848586 0.0050913052 -0.0075863663 0.031781748 -0.0089214656 -17.848586 0 993000 -17.848586 -17.848586 3.7149528e-05 2.8435788e-05 -0.00041901068 0.00050202347 -17.848586 0 993044 -17.848586 -17.848586 0.00036525224 0.0004334117 0.00019577864 0.00046656637 -17.848586 0 Loop time of 1.05278 on 1 procs for 477 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8485620133 -17.8485858178 -17.8485858178 Force two-norm initial, final = 0.0247757 2.91712e-06 Force max component initial, final = 0.0216278 1.98187e-06 Final line search alpha, max atom move = 1 1.98187e-06 Iterations, force evaluations = 477 953 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99331 | 0.99331 | 0.99331 | 0.0 | 94.35 Neigh | 0.0034242 | 0.0034242 | 0.0034242 | 0.0 | 0.33 Comm | 0.013293 | 0.013293 | 0.013293 | 0.0 | 1.26 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.05 Other | | 0.04208 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993044 -17.851821 -17.851821 -4.00622 2.5171881 -3.4945383 -11.04131 -17.851821 0 993100 -17.851912 -17.851912 0.055008771 0.1461876 0.15516581 -0.1363271 -17.851912 0 993200 -17.851915 -17.851915 0.013079908 -0.071259765 0.054819559 0.05567993 -17.851915 0 993300 -17.851915 -17.851915 -0.00013723119 2.1465156e-05 -0.00012345458 -0.00030970415 -17.851915 0 993399 -17.851915 -17.851915 5.0382665e-08 -2.9621724e-07 7.9905839e-07 -3.5169315e-07 -17.851915 0 Loop time of 0.810822 on 1 procs for 355 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8518205902 -17.8519145278 -17.8519145278 Force two-norm initial, final = 0.0511165 1.54153e-07 Force max component initial, final = 0.0468977 3.2818e-08 Final line search alpha, max atom move = 0.5 1.6409e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75803 | 0.75803 | 0.75803 | 0.0 | 93.49 Neigh | 0.007771 | 0.007771 | 0.007771 | 0.0 | 0.96 Comm | 0.011088 | 0.011088 | 0.011088 | 0.0 | 1.37 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.06 Other | | 0.03338 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 15 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993399 -17.856472 -17.856472 -5.2233313 4.2917949 -4.7118996 -15.249889 -17.856472 0 993400 -17.856481 -17.856481 2.4236171 5.1123576 1.826041 0.33245274 -17.856481 0 993500 -17.856655 -17.856655 0.10847173 0.15949485 0.16046764 0.005452682 -17.856655 0 993600 -17.856656 -17.856656 0.045186971 0.040419664 0.06648778 0.028653469 -17.856656 0 993700 -17.856656 -17.856656 0.00585077 -0.003677418 0.0051817608 0.016047967 -17.856656 0 993791 -17.856656 -17.856656 0.00036402385 0.00033042065 0.00037894312 0.00038270778 -17.856656 0 Loop time of 0.872337 on 1 procs for 392 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8564724657 -17.8566555788 -17.8566555788 Force two-norm initial, final = 0.0712662 5.32508e-06 Force max component initial, final = 0.0647649 1.62539e-06 Final line search alpha, max atom move = 1 1.62539e-06 Iterations, force evaluations = 392 779 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81546 | 0.81546 | 0.81546 | 0.0 | 93.48 Neigh | 0.010365 | 0.010365 | 0.010365 | 0.0 | 1.19 Comm | 0.011551 | 0.011551 | 0.011551 | 0.0 | 1.32 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.05 Other | | 0.03442 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 993791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993791 -17.862317 -17.862317 -6.111369 5.7833129 -6.3215775 -17.795843 -17.862317 0 993800 -17.862499 -17.862499 -0.72408738 -0.55521734 -0.60224505 -1.0147997 -17.862499 0 993900 -17.862586 -17.862586 -0.017653155 0.072862456 -0.14150686 0.015684934 -17.862586 0 994000 -17.862586 -17.862586 -0.0064865055 -0.051245592 0.031933849 -0.00014777344 -17.862586 0 994100 -17.862586 -17.862586 -0.020383196 -0.0013078875 -0.045314862 -0.014526839 -17.862586 0 994200 -17.862586 -17.862586 0.00026607333 -0.00077750207 0.00086155117 0.0007141709 -17.862586 0 994300 -17.862586 -17.862586 -6.920078e-05 -0.00048483842 0.00029623668 -1.9000593e-05 -17.862586 0 994400 -17.862586 -17.862586 0.00014506098 0.00024916393 8.7815344e-05 9.8203683e-05 -17.862586 0 994497 -17.862586 -17.862586 5.2188194e-11 -4.6131249e-07 -2.01844e-07 6.6331306e-07 -17.862586 0 Loop time of 1.61612 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8623174429 -17.8625862209 -17.8625862209 Force two-norm initial, final = 0.0852045 3.7134e-08 Force max component initial, final = 0.0755641 8.17671e-09 Final line search alpha, max atom move = 0.5 4.08836e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5137 | 1.5137 | 1.5137 | 0.0 | 93.66 Neigh | 0.015197 | 0.015197 | 0.015197 | 0.0 | 0.94 Comm | 0.021318 | 0.021318 | 0.021318 | 0.0 | 1.32 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.06 Other | | 0.06481 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 994497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994497 -17.868877 -17.868877 -7.9163269 5.08452 -7.2795205 -21.55398 -17.868877 0 994500 -17.868901 -17.868901 2.0098712 -4.6700852 4.0163099 6.683389 -17.868901 0 994600 -17.869252 -17.869252 0.013147576 0.0339456 -0.086764604 0.092261731 -17.869252 0 994700 -17.869254 -17.869254 0.0083096306 -0.0027406377 0.0018238111 0.025845718 -17.869254 0 994800 -17.869254 -17.869254 -0.045813256 -0.058508077 -0.10336049 0.024428794 -17.869254 0 994900 -17.869254 -17.869254 0.0016472676 0.0014729777 0.0085039204 -0.0050350952 -17.869254 0 995000 -17.869254 -17.869254 -0.0038397496 0.0054977887 -0.020095296 0.0030782581 -17.869254 0 995100 -17.869254 -17.869254 0.00052040961 -0.00096663556 0.0023380006 0.00018986376 -17.869254 0 995200 -17.869254 -17.869254 -3.2677007e-05 -4.7645844e-06 -4.9535799e-05 -4.3730639e-05 -17.869254 0 995207 -17.869254 -17.869254 0.00043761227 0.00026045293 0.00053147617 0.0005209077 -17.869254 0 Loop time of 1.62282 on 1 procs for 710 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8688774649 -17.8692542085 -17.8692542085 Force two-norm initial, final = 0.100405 3.35696e-06 Force max component initial, final = 0.091503 2.25581e-06 Final line search alpha, max atom move = 1 2.25581e-06 Iterations, force evaluations = 710 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5217 | 1.5217 | 1.5217 | 0.0 | 93.77 Neigh | 0.013947 | 0.013947 | 0.013947 | 0.0 | 0.86 Comm | 0.021043 | 0.021043 | 0.021043 | 0.0 | 1.30 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00094199 | 0.00094199 | 0.00094199 | 0.0 | 0.06 Other | | 0.06502 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 30 Dangerous builds = 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 : 995207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995207 -17.875557 -17.875557 -7.0302322 7.7118254 -8.6419086 -20.160614 -17.875557 0 995300 -17.875885 -17.875885 -0.49715778 -0.08239567 -0.75841299 -0.65066468 -17.875885 0 995400 -17.875892 -17.875892 -0.15654549 -0.1293743 -0.32076215 -0.019500013 -17.875892 0 995500 -17.875893 -17.875893 -0.10675048 -0.25442283 0.052717104 -0.11854572 -17.875893 0 995600 -17.875894 -17.875894 0.0011755643 -0.030937104 0.0015325957 0.032931202 -17.875894 0 995700 -17.875894 -17.875894 -0.019353499 0.038303506 -0.023912123 -0.072451879 -17.875894 0 995800 -17.875894 -17.875894 0.0032201099 -0.0014532049 0.003812482 0.0073010526 -17.875894 0 995900 -17.875894 -17.875894 -0.00046432553 0.0002672647 -0.00042808879 -0.0012321525 -17.875894 0 996000 -17.875894 -17.875894 -3.2706829e-06 -8.2923105e-06 -2.2872536e-05 2.1352798e-05 -17.875894 0 996006 -17.875894 -17.875894 2.9038408e-05 3.5881376e-05 3.9085296e-05 1.2148553e-05 -17.875894 0 Loop time of 1.8483 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8755569407 -17.8758936015 -17.8758936015 Force two-norm initial, final = 0.100052 2.34757e-07 Force max component initial, final = 0.085563 1.65862e-07 Final line search alpha, max atom move = 1 1.65862e-07 Iterations, force evaluations = 799 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7302 | 1.7302 | 1.7302 | 0.0 | 93.61 Neigh | 0.017042 | 0.017042 | 0.017042 | 0.0 | 0.92 Comm | 0.023905 | 0.023905 | 0.023905 | 0.0 | 1.29 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.0011141 | 0.0011141 | 0.0011141 | 0.0 | 0.06 Other | | 0.07589 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 996006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996006 -17.880908 -17.880908 -6.2068064 7.8825296 -10.28233 -16.220619 -17.880908 0 996100 -17.881129 -17.881129 -0.1535318 0.055403729 -0.33625759 -0.17974154 -17.881129 0 996200 -17.88113 -17.88113 -0.0040878144 -0.048238714 -0.0078326959 0.043807966 -17.88113 0 996300 -17.88113 -17.88113 -0.022734871 -0.055714271 0.0036636606 -0.016154004 -17.88113 0 996400 -17.88113 -17.88113 0.0085631746 0.019996132 0.0052898916 0.00040350022 -17.88113 0 996500 -17.88113 -17.88113 0.0044448436 0.0053138466 0.00020093125 0.007819753 -17.88113 0 996600 -17.88113 -17.88113 -0.00012203186 1.3790612e-05 -0.0010009492 0.00062106297 -17.88113 0 996675 -17.88113 -17.88113 0.00047220379 0.00040778738 0.0006686693 0.00034015468 -17.88113 0 Loop time of 1.54508 on 1 procs for 669 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8809076459 -17.8811301486 -17.8811301486 Force two-norm initial, final = 0.0891002 3.77491e-06 Force max component initial, final = 0.068826 2.83718e-06 Final line search alpha, max atom move = 1 2.83718e-06 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.45 | 1.45 | 1.45 | 0.0 | 93.84 Neigh | 0.011167 | 0.011167 | 0.011167 | 0.0 | 0.72 Comm | 0.019763 | 0.019763 | 0.019763 | 0.0 | 1.28 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00088978 | 0.00088978 | 0.00088978 | 0.0 | 0.06 Other | | 0.06314 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 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 : 996675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996675 -17.88335 -17.88335 -2.5053834 10.072126 -10.465777 -7.1224993 -17.88335 0 996700 -17.883397 -17.883397 -0.14222226 -0.17284527 -0.11277206 -0.14104946 -17.883397 0 996800 -17.883401 -17.883401 -0.16002966 0.23567722 -0.45859446 -0.25717174 -17.883401 0 996900 -17.883402 -17.883402 0.0099250406 -0.01202599 0.018341341 0.023459771 -17.883402 0 997000 -17.883402 -17.883402 0.015204637 0.018434853 0.046056688 -0.018877629 -17.883402 0 997100 -17.883402 -17.883402 -0.00044091198 -0.0012025506 -0.0012127037 0.0010925183 -17.883402 0 997137 -17.883402 -17.883402 0.00019960281 0.00037769936 0.00037694583 -0.00015583674 -17.883402 0 Loop time of 1.02938 on 1 procs for 462 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8833503893 -17.883401629 -17.883401629 Force two-norm initial, final = 0.0688854 3.20161e-06 Force max component initial, final = 0.044399 1.6018e-06 Final line search alpha, max atom move = 1 1.6018e-06 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96745 | 0.96745 | 0.96745 | 0.0 | 93.98 Neigh | 0.0054696 | 0.0054696 | 0.0054696 | 0.0 | 0.53 Comm | 0.01316 | 0.01316 | 0.01316 | 0.0 | 1.28 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.06 Other | | 0.0426 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 14 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997137 -17.881155 -17.881155 2.6651943 10.803902 -9.719938 6.9116184 -17.881155 0 997200 -17.8812 -17.8812 -0.002350272 -0.0011034006 0.0041403965 -0.010087812 -17.8812 0 997300 -17.881201 -17.881201 -0.007853084 -0.024598092 0.007271512 -0.0062326722 -17.881201 0 997400 -17.881201 -17.881201 -0.010675897 -0.027982427 -0.0092870712 0.0052418065 -17.881201 0 997500 -17.881201 -17.881201 -0.00014373779 0.0090830866 -0.0080335476 -0.0014807523 -17.881201 0 997600 -17.881201 -17.881201 -0.00025448768 0.00019161555 -0.00025373215 -0.00070134643 -17.881201 0 Loop time of 1.04834 on 1 procs for 463 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8811548617 -17.8812006635 -17.8812006635 Force two-norm initial, final = 0.0685065 3.41075e-06 Force max component initial, final = 0.04583 2.97505e-06 Final line search alpha, max atom move = 1 2.97505e-06 Iterations, force evaluations = 463 924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9883 | 0.9883 | 0.9883 | 0.0 | 94.27 Neigh | 0.0052795 | 0.0052795 | 0.0052795 | 0.0 | 0.50 Comm | 0.012579 | 0.012579 | 0.012579 | 0.0 | 1.20 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00052857 | 0.00052857 | 0.00052857 | 0.0 | 0.05 Other | | 0.04156 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 997600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997600 -17.873567 -17.873567 8.862283 10.551271 -8.0583461 24.093924 -17.873567 0 997700 -17.873993 -17.873993 0.20192425 1.4325187 -0.098542656 -0.72820332 -17.873993 0 997800 -17.873995 -17.873995 0.0029572763 0.0029045119 0.015213868 -0.0092465506 -17.873995 0 997900 -17.873995 -17.873995 0.011474536 0.022229904 -0.0048101145 0.017003818 -17.873995 0 998000 -17.873995 -17.873995 -0.00075632477 0.0067241417 -0.0022159183 -0.0067771977 -17.873995 0 998098 -17.873995 -17.873995 -3.5575806e-05 -0.00057305703 8.0185539e-05 0.00038614407 -17.873995 0 Loop time of 1.11924 on 1 procs for 498 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8735666015 -17.8739946199 -17.8739946199 Force two-norm initial, final = 0.11841 3.67404e-06 Force max component initial, final = 0.102214 2.43143e-06 Final line search alpha, max atom move = 1 2.43143e-06 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0401 | 1.0401 | 1.0401 | 0.0 | 92.93 Neigh | 0.018165 | 0.018165 | 0.018165 | 0.0 | 1.62 Comm | 0.014882 | 0.014882 | 0.014882 | 0.0 | 1.33 Output | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.06 Other | | 0.04537 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 40 Dangerous builds = 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 : 998098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998098 -17.861506 -17.861506 16.020612 10.673264 -4.9989751 42.387547 -17.861506 0 998100 -17.861572 -17.861572 -1.0364433 0.6404996 1.3307194 -5.0805489 -17.861572 0 998200 -17.862676 -17.862676 0.29383035 -1.8595089 4.3744869 -1.6334869 -17.862676 0 998300 -17.862682 -17.862682 0.30611734 0.20057653 0.078503107 0.63927238 -17.862682 0 998400 -17.862683 -17.862683 -0.022821112 0.04204699 -0.061229592 -0.049280733 -17.862683 0 998500 -17.862683 -17.862683 -0.017093711 -0.049925867 0.048536415 -0.049891679 -17.862683 0 998600 -17.862683 -17.862683 -0.015322506 -0.0036736029 -0.029164632 -0.013129284 -17.862683 0 998700 -17.862683 -17.862683 0.030650141 0.057120764 0.0001011895 0.034728471 -17.862683 0 998800 -17.862683 -17.862683 -0.00069069923 0.00044323639 -0.0018858115 -0.0006295226 -17.862683 0 998899 -17.862683 -17.862683 -1.9189611e-05 3.7742862e-06 1.2433235e-05 -7.3776356e-05 -17.862683 0 Loop time of 1.83573 on 1 procs for 801 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8615055679 -17.8626834271 -17.8626834271 Force two-norm initial, final = 0.189715 4.70442e-07 Force max component initial, final = 0.179866 3.13034e-07 Final line search alpha, max atom move = 1 3.13034e-07 Iterations, force evaluations = 801 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7158 | 1.7158 | 1.7158 | 0.0 | 93.47 Neigh | 0.02138 | 0.02138 | 0.02138 | 0.0 | 1.16 Comm | 0.02363 | 0.02363 | 0.02363 | 0.0 | 1.29 Output | 0.00034738 | 0.00034738 | 0.00034738 | 0.0 | 0.02 Modify | 0.0010245 | 0.0010245 | 0.0010245 | 0.0 | 0.06 Other | | 0.07353 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 998899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998899 -17.847189 -17.847189 17.806523 6.0236959 -3.4591827 50.855055 -17.847189 0 998900 -17.847269 -17.847269 -9.9964992 -11.265408 -13.83521 -4.8888789 -17.847269 0 999000 -17.84888 -17.84888 -0.30527249 -0.83931916 -0.094479227 0.01798092 -17.84888 0 999100 -17.848911 -17.848911 0.52773571 1.2623131 0.36823595 -0.047341915 -17.848911 0 999200 -17.848913 -17.848913 -0.0053890373 0.060152558 -0.048325646 -0.027994024 -17.848913 0 999300 -17.848913 -17.848913 -0.00071689564 -0.0055350562 -0.01035136 0.013735729 -17.848913 0 999400 -17.848913 -17.848913 0.00013745328 0.00023238791 0.00048999523 -0.0003100233 -17.848913 0 999500 -17.848913 -17.848913 -0.00033222396 -0.00045973215 -0.0007310215 0.00019408177 -17.848913 0 999503 -17.848913 -17.848913 -3.4696775e-05 -9.5818786e-05 -8.5910777e-05 7.7639238e-05 -17.848913 0 Loop time of 1.39674 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 = -17.8471891237 -17.8489133549 -17.8489133549 Force two-norm initial, final = 0.221926 6.78227e-07 Force max component initial, final = 0.215894 4.07027e-07 Final line search alpha, max atom move = 1 4.07027e-07 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2961 | 1.2961 | 1.2961 | 0.0 | 92.79 Neigh | 0.025063 | 0.025063 | 0.025063 | 0.0 | 1.79 Comm | 0.018669 | 0.018669 | 0.018669 | 0.0 | 1.34 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.06 Other | | 0.05599 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 999503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999503 -17.832322 -17.832322 18.569677 2.2730623 -2.7113265 56.147294 -17.832322 0 999600 -17.8343 -17.8343 0.07527973 0.11577121 0.071505577 0.0385624 -17.8343 0 999700 -17.834327 -17.834327 0.084235871 -0.038408019 0.26584134 0.02527429 -17.834327 0 999800 -17.834327 -17.834327 0.13295726 0.15904785 -0.039695338 0.27951926 -17.834327 0 999900 -17.834327 -17.834327 0.010663945 -0.030766493 0.0048980539 0.057860274 -17.834327 0 1000000 -17.834327 -17.834327 0.0079321185 0.0085038805 0.020243219 -0.0049507443 -17.834327 0 1000100 -17.834327 -17.834327 -0.037607979 -0.033832206 -0.040099681 -0.038892049 -17.834327 0 1000200 -17.834327 -17.834327 0.0061936804 0.0080057787 -0.007377721 0.017952983 -17.834327 0 1000300 -17.834327 -17.834327 -0.0033356765 -0.0038601838 -0.0043098239 -0.0018370217 -17.834327 0 1000400 -17.834327 -17.834327 -5.9266974e-05 -0.00014319048 -0.00013262647 9.801603e-05 -17.834327 0 1000427 -17.834327 -17.834327 -0.00038060671 -0.00093671131 -0.0010179369 0.00081282811 -17.834327 0 Loop time of 2.09006 on 1 procs for 924 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8323215708 -17.8343274561 -17.8343274561 Force two-norm initial, final = 0.24329 6.83116e-06 Force max component initial, final = 0.238489 4.32605e-06 Final line search alpha, max atom move = 1 4.32605e-06 Iterations, force evaluations = 924 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9576 | 1.9576 | 1.9576 | 0.0 | 93.66 Neigh | 0.021706 | 0.021706 | 0.021706 | 0.0 | 1.04 Comm | 0.026341 | 0.026341 | 0.026341 | 0.0 | 1.26 Output | 0.0001874 | 0.0001874 | 0.0001874 | 0.0 | 0.01 Modify | 0.001179 | 0.001179 | 0.001179 | 0.0 | 0.06 Other | | 0.08303 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1000427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000427 -17.818083 -17.818083 19.897458 2.6359489 -1.0801197 58.136543 -17.818083 0 1000500 -17.820094 -17.820094 4.304299 7.2205502 1.6871384 4.0052085 -17.820094 0 1000600 -17.820148 -17.820148 -0.17633195 0.18557373 -0.36420054 -0.35036904 -17.820148 0 1000700 -17.820148 -17.820148 -0.0025428294 0.012477221 0.010696378 -0.030802088 -17.820148 0 1000800 -17.820148 -17.820148 0.016132078 0.014663097 0.022787987 0.010945151 -17.820148 0 1000900 -17.820148 -17.820148 0.001312547 -0.0051537738 0.017417213 -0.0083257981 -17.820148 0 1001000 -17.820148 -17.820148 5.9958624e-06 -0.0009343657 0.0018905189 -0.00093816563 -17.820148 0 1001034 -17.820148 -17.820148 4.2736738e-05 -0.00121281 0.00042003416 0.00092098605 -17.820148 0 Loop time of 1.39601 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 = -17.8180826793 -17.8201484535 -17.8201484535 Force two-norm initial, final = 0.251591 6.77236e-06 Force max component initial, final = 0.247076 5.15816e-06 Final line search alpha, max atom move = 1 5.15816e-06 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2871 | 1.2871 | 1.2871 | 0.0 | 92.20 Neigh | 0.031725 | 0.031725 | 0.031725 | 0.0 | 2.27 Comm | 0.019312 | 0.019312 | 0.019312 | 0.0 | 1.38 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.06 Other | | 0.05686 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 73 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001034 -17.805402 -17.805402 18.055434 0.094166125 -0.66933057 54.741468 -17.805402 0 1001100 -17.807145 -17.807145 -2.1259874 2.6603214 -2.5112299 -6.5270537 -17.807145 0 1001200 -17.807204 -17.807204 0.078724 0.77221694 -0.22123584 -0.31480911 -17.807204 0 1001300 -17.807207 -17.807207 0.14076058 0.25213426 0.13628888 0.033858598 -17.807207 0 1001400 -17.807208 -17.807208 0.0163965 -0.00021554904 0.012507622 0.036897426 -17.807208 0 1001500 -17.807208 -17.807208 0.0058441709 0.0082432976 0.00090397974 0.0083852354 -17.807208 0 1001600 -17.807208 -17.807208 -0.0012874379 -0.0014868704 -0.0021295109 -0.00024593239 -17.807208 0 1001661 -17.807208 -17.807208 -1.6705293e-07 1.5453472e-05 -7.2851456e-06 -8.6694857e-06 -17.807208 0 Loop time of 1.46902 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.8054024085 -17.8072083185 -17.8072083185 Force two-norm initial, final = 0.236662 1.09398e-07 Force max component initial, final = 0.232796 6.57634e-08 Final line search alpha, max atom move = 0.5 3.28817e-08 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3545 | 1.3545 | 1.3545 | 0.0 | 92.20 Neigh | 0.033655 | 0.033655 | 0.033655 | 0.0 | 2.29 Comm | 0.020382 | 0.020382 | 0.020382 | 0.0 | 1.39 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.06 Other | | 0.05954 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 76 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001661 -17.794289 -17.794289 15.721211 -2.0387874 -0.32815244 49.530572 -17.794289 0 1001700 -17.795678 -17.795678 0.37718867 0.040426559 1.4015665 -0.31042709 -17.795678 0 1001800 -17.795761 -17.795761 0.086451418 0.036175567 0.044352611 0.17882608 -17.795761 0 1001900 -17.795761 -17.795761 -0.077622424 -0.12439555 -0.078444294 -0.030027424 -17.795761 0 1002000 -17.795762 -17.795762 0.045816844 0.07269676 -0.022192473 0.086946244 -17.795762 0 1002100 -17.795762 -17.795762 0.032100421 0.055918199 0.036339095 0.0040439692 -17.795762 0 1002200 -17.795762 -17.795762 0.00034334118 0.0032598179 0.01072337 -0.012953165 -17.795762 0 1002300 -17.795762 -17.795762 -0.0092190995 -0.011950315 0.002946715 -0.018653699 -17.795762 0 1002400 -17.795762 -17.795762 -0.00010601056 -0.00010011201 -0.00021055841 -7.3612561e-06 -17.795762 0 1002500 -17.795762 -17.795762 -0.00032764857 -9.558145e-05 -0.00039881725 -0.00048854701 -17.795762 0 1002519 -17.795762 -17.795762 0.00026999401 0.00014612133 0.00055841593 0.00010544477 -17.795762 0 Loop time of 1.96229 on 1 procs for 858 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7942893309 -17.7957619016 -17.7957619016 Force two-norm initial, final = 0.214316 2.50641e-06 Force max component initial, final = 0.210763 2.37732e-06 Final line search alpha, max atom move = 1 2.37732e-06 Iterations, force evaluations = 858 1713 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.831 | 1.831 | 1.831 | 0.0 | 93.31 Neigh | 0.024657 | 0.024657 | 0.024657 | 0.0 | 1.26 Comm | 0.025453 | 0.025453 | 0.025453 | 0.0 | 1.30 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.01 Modify | 0.0011046 | 0.0011046 | 0.0011046 | 0.0 | 0.06 Other | | 0.07992 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1002519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002519 -17.797522 -17.797522 -2.214665 -0.52322936 0.78913781 -6.9099034 -17.797522 0 1002600 -17.797555 -17.797555 -0.14511708 -0.073211445 0.23360473 -0.59574452 -17.797555 0 1002700 -17.797555 -17.797555 -0.011766876 -0.0012724347 -0.011844849 -0.022183345 -17.797555 0 1002800 -17.797555 -17.797555 -0.0014016898 -0.0017613278 -0.00051713316 -0.0019266084 -17.797555 0 1002879 -17.797555 -17.797555 7.3017905e-08 2.0586315e-05 -1.4561142e-05 -5.8061199e-06 -17.797555 0 Loop time of 0.831958 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.7975215933 -17.7975551999 -17.7975551999 Force two-norm initial, final = 0.0301466 1.28679e-07 Force max component initial, final = 0.029419 8.76392e-08 Final line search alpha, max atom move = 0.5 4.38196e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78102 | 0.78102 | 0.78102 | 0.0 | 93.88 Neigh | 0.0056915 | 0.0056915 | 0.0056915 | 0.0 | 0.68 Comm | 0.010632 | 0.010632 | 0.010632 | 0.0 | 1.28 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00050926 | 0.00050926 | 0.00050926 | 0.0 | 0.06 Other | | 0.03405 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1002879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002879 -17.786496 -17.786496 13.936318 -1.971717 0.24127372 43.539398 -17.786496 0 1002900 -17.787477 -17.787477 6.4049683 3.5388315 14.984733 0.69134011 -17.787477 0 1003000 -17.787633 -17.787633 -0.0091631293 -0.022507182 -0.00547436 0.00049215427 -17.787633 0 1003100 -17.787639 -17.787639 0.024682151 0.070511011 0.0089581548 -0.0054227133 -17.787639 0 1003200 -17.787639 -17.787639 0.025808171 0.013061356 0.064803862 -0.00044070449 -17.787639 0 1003300 -17.787639 -17.787639 0.020563228 -0.016945363 0.034182018 0.044453029 -17.787639 0 1003400 -17.787639 -17.787639 0.00042059767 0.002583068 -0.00013039093 -0.001190884 -17.787639 0 1003500 -17.787639 -17.787639 7.4848195e-05 -0.00018265676 3.1386399e-06 0.0004040627 -17.787639 0 1003585 -17.787639 -17.787639 5.1971818e-09 -4.0580813e-06 4.1076716e-06 -3.3998717e-08 -17.787639 0 Loop time of 1.61981 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7864957559 -17.7876392965 -17.7876392965 Force two-norm initial, final = 0.188438 2.7542e-08 Force max component initial, final = 0.185353 1.74946e-08 Final line search alpha, max atom move = 0.5 8.74732e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5021 | 1.5021 | 1.5021 | 0.0 | 92.73 Neigh | 0.029347 | 0.029347 | 0.029347 | 0.0 | 1.81 Comm | 0.021454 | 0.021454 | 0.021454 | 0.0 | 1.32 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.06 Other | | 0.06581 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 62 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003585 -17.778437 -17.778437 11.030682 -2.8985817 -0.14367213 36.134299 -17.778437 0 1003600 -17.779124 -17.779124 7.0180416 9.6016219 12.389555 -0.93705169 -17.779124 0 1003700 -17.779251 -17.779251 -0.83638596 -0.69994305 -1.3141931 -0.49502176 -17.779251 0 1003800 -17.779253 -17.779253 0.060224722 0.083634361 0.044961964 0.052077841 -17.779253 0 1003900 -17.779253 -17.779253 -0.010073112 -0.0036427535 -0.027010331 0.00043374826 -17.779253 0 1004000 -17.779253 -17.779253 0.010878139 0.016498301 -0.0091105027 0.025246619 -17.779253 0 1004100 -17.779253 -17.779253 0.00025528366 0.00032213106 0.00039849599 4.5223929e-05 -17.779253 0 1004200 -17.779253 -17.779253 3.3632613e-06 2.0868048e-05 0.00010460219 -0.00011538045 -17.779253 0 1004300 -17.779253 -17.779253 -2.2509338e-07 -2.3151001e-07 -2.6636484e-07 -1.7740531e-07 -17.779253 0 1004301 -17.779253 -17.779253 -2.2509338e-07 -2.3151001e-07 -2.6636484e-07 -1.7740531e-07 -17.779253 0 Loop time of 1.63749 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7784369063 -17.7792531703 -17.7792531703 Force two-norm initial, final = 0.156845 7.19257e-09 Force max component initial, final = 0.153905 1.50295e-09 Final line search alpha, max atom move = 0.5 7.51473e-10 Iterations, force evaluations = 716 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5288 | 1.5288 | 1.5288 | 0.0 | 93.36 Neigh | 0.02018 | 0.02018 | 0.02018 | 0.0 | 1.23 Comm | 0.021495 | 0.021495 | 0.021495 | 0.0 | 1.31 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.00092673 | 0.00092673 | 0.00092673 | 0.0 | 0.06 Other | | 0.06593 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1004301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004301 -17.771797 -17.771797 9.6917495 -2.1675828 0.2793 30.963531 -17.771797 0 1004400 -17.772378 -17.772378 0.16985705 -1.1708443 0.23529724 1.4451182 -17.772378 0 1004500 -17.772385 -17.772385 0.035727709 0.041827097 0.013772426 0.051583605 -17.772385 0 1004600 -17.772385 -17.772385 -0.00055627333 -0.00050979784 -0.0014807345 0.00032171231 -17.772385 0 1004700 -17.772385 -17.772385 -0.0016137155 -0.0050153792 -0.0013730932 0.0015473259 -17.772385 0 1004800 -17.772385 -17.772385 -0.0012716463 -0.00021255557 -0.0011922847 -0.0024100986 -17.772385 0 1004900 -17.772385 -17.772385 0.00032704343 0.00030445089 0.00085910546 -0.00018242606 -17.772385 0 1005000 -17.772385 -17.772385 9.4710633e-05 5.5473077e-05 1.137614e-05 0.00021728268 -17.772385 0 1005017 -17.772385 -17.772385 4.9496972e-05 8.3531447e-05 7.3421598e-05 -8.4621277e-06 -17.772385 0 Loop time of 1.61692 on 1 procs for 716 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7717966674 -17.7723846742 -17.7723846742 Force two-norm initial, final = 0.13423 6.4387e-07 Force max component initial, final = 0.131935 3.56072e-07 Final line search alpha, max atom move = 0.5 1.78036e-07 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5115 | 1.5115 | 1.5115 | 0.0 | 93.48 Neigh | 0.018269 | 0.018269 | 0.018269 | 0.0 | 1.13 Comm | 0.020739 | 0.020739 | 0.020739 | 0.0 | 1.28 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00096273 | 0.00096273 | 0.00096273 | 0.0 | 0.06 Other | | 0.06533 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1005017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005017 -17.766549 -17.766549 7.6755408 -1.9288413 0.2432872 24.712177 -17.766549 0 1005100 -17.766918 -17.766918 -0.069432035 0.074823859 -0.71381019 0.43069022 -17.766918 0 1005200 -17.766928 -17.766928 0.035020754 0.044800913 0.050014373 0.010246975 -17.766928 0 1005300 -17.766928 -17.766928 -0.006971928 -0.0065231615 -0.00743376 -0.0069588625 -17.766928 0 1005400 -17.766928 -17.766928 -0.0012197685 0.0017088635 -0.0041996819 -0.001168487 -17.766928 0 1005500 -17.766928 -17.766928 0.00027776258 -3.4214172e-05 0.0005514171 0.00031608481 -17.766928 0 1005503 -17.766928 -17.766928 1.5191395e-05 -2.6031587e-05 1.320551e-05 5.8400262e-05 -17.766928 0 Loop time of 1.11255 on 1 procs for 486 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7665489849 -17.7669283841 -17.7669283841 Force two-norm initial, final = 0.107204 3.46039e-07 Force max component initial, final = 0.105337 2.48936e-07 Final line search alpha, max atom move = 1 2.48936e-07 Iterations, force evaluations = 486 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0367 | 1.0367 | 1.0367 | 0.0 | 93.18 Neigh | 0.016202 | 0.016202 | 0.016202 | 0.0 | 1.46 Comm | 0.014471 | 0.014471 | 0.014471 | 0.0 | 1.30 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.05 Other | | 0.04452 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1005503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005503 -17.762593 -17.762593 5.7608704 -1.563351 0.18864167 18.65732 -17.762593 0 1005600 -17.762803 -17.762803 -0.1936934 -0.61336025 0.7991844 -0.76690434 -17.762803 0 1005700 -17.762813 -17.762813 -0.028383774 -0.017836672 -0.024661839 -0.04265281 -17.762813 0 1005800 -17.762813 -17.762813 0.0064365834 0.001453348 0.01747398 0.00038242208 -17.762813 0 1005900 -17.762813 -17.762813 0.0071096062 0.029409764 0.012319499 -0.020400444 -17.762813 0 1006000 -17.762813 -17.762813 0.00025693909 0.00095863093 -0.00030808475 0.00012027109 -17.762813 0 1006100 -17.762813 -17.762813 0.0010442563 0.0010721269 0.00063615275 0.0014244894 -17.762813 0 1006200 -17.762813 -17.762813 6.3496853e-07 1.4021204e-06 1.75426e-06 -1.2514748e-06 -17.762813 0 1006209 -17.762813 -17.762813 3.4511356e-10 1.0776905e-06 -1.1123528e-06 3.5697585e-08 -17.762813 0 Loop time of 1.58225 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.76259329 -17.7628127268 -17.7628127268 Force two-norm initial, final = 0.0809816 1.27605e-08 Force max component initial, final = 0.0795521 4.74391e-09 Final line search alpha, max atom move = 0.5 2.37195e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4856 | 1.4856 | 1.4856 | 0.0 | 93.89 Neigh | 0.011678 | 0.011678 | 0.011678 | 0.0 | 0.74 Comm | 0.019968 | 0.019968 | 0.019968 | 0.0 | 1.26 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00088811 | 0.00088811 | 0.00088811 | 0.0 | 0.06 Other | | 0.06398 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 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 : 1006209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006209 -17.75987 -17.75987 3.9435093 -1.1191615 0.12530589 12.824383 -17.75987 0 1006300 -17.759974 -17.759974 -0.043459425 -0.10644988 -0.077546421 0.053618029 -17.759974 0 1006400 -17.759976 -17.759976 -0.020080178 -0.049663509 0.019537048 -0.030114073 -17.759976 0 1006500 -17.759976 -17.759976 -0.0055150128 -0.015079734 0.0038224361 -0.0052877402 -17.759976 0 1006600 -17.759976 -17.759976 0.00061046412 0.0051264942 -0.0038709836 0.00057588167 -17.759976 0 1006700 -17.759976 -17.759976 0.00024685927 -0.001155127 0.0022438281 -0.00034812328 -17.759976 0 1006800 -17.759976 -17.759976 9.8293441e-05 0.00080781265 -0.00028552798 -0.00022740435 -17.759976 0 1006900 -17.759976 -17.759976 0.00037102925 0.00030337586 3.2672498e-05 0.00077703941 -17.759976 0 1006975 -17.759976 -17.759976 0.0016912367 0.0014797735 0.0019718131 0.0016221235 -17.759976 0 Loop time of 1.70855 on 1 procs for 766 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7598703861 -17.7599757227 -17.7599757227 Force two-norm initial, final = 0.055684 1.25975e-05 Force max component initial, final = 0.054694 8.41072e-06 Final line search alpha, max atom move = 1 8.41072e-06 Iterations, force evaluations = 766 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6108 | 1.6108 | 1.6108 | 0.0 | 94.28 Neigh | 0.0061026 | 0.0061026 | 0.0061026 | 0.0 | 0.36 Comm | 0.021238 | 0.021238 | 0.021238 | 0.0 | 1.24 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.06 Other | | 0.06917 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1006975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006975 -17.758337 -17.758337 2.2120039 -0.63166103 0.060565598 7.2071072 -17.758337 0 1007000 -17.758369 -17.758369 -0.65148771 -0.56841162 -0.65363676 -0.73241474 -17.758369 0 1007100 -17.758371 -17.758371 0.011636463 -0.004040933 0.026641221 0.012309101 -17.758371 0 1007200 -17.758371 -17.758371 0.045678243 0.090671519 0.049692051 -0.0033288401 -17.758371 0 1007300 -17.758371 -17.758371 0.0057714561 0.0091447423 0.0097082578 -0.0015386317 -17.758371 0 1007400 -17.758371 -17.758371 0.0042913472 -0.0031789684 -0.0038959256 0.019948936 -17.758371 0 1007500 -17.758371 -17.758371 -0.0018352455 -0.0024945732 -0.0022622005 -0.00074896278 -17.758371 0 1007577 -17.758371 -17.758371 4.6104982e-06 4.1974401e-05 3.3957071e-05 -6.2099977e-05 -17.758371 0 Loop time of 1.33015 on 1 procs for 602 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 = -17.7583374498 -17.7583712737 -17.7583712737 Force two-norm initial, final = 0.0312959 4.69281e-07 Force max component initial, final = 0.0307422 2.6489e-07 Final line search alpha, max atom move = 1 2.6489e-07 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2531 | 1.2531 | 1.2531 | 0.0 | 94.21 Neigh | 0.0045757 | 0.0045757 | 0.0045757 | 0.0 | 0.34 Comm | 0.016636 | 0.016636 | 0.016636 | 0.0 | 1.25 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.0007515 | 0.0007515 | 0.0007515 | 0.0 | 0.06 Other | | 0.05494 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1007577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007577 -17.75797 -17.75797 0.54435448 -0.13388053 -0.0086218282 1.7755658 -17.75797 0 1007600 -17.757972 -17.757972 -0.026554295 -0.044749085 -0.029423218 -0.0054905829 -17.757972 0 1007700 -17.757972 -17.757972 -0.015184645 0.0025170957 -0.052571337 0.0045003048 -17.757972 0 1007800 -17.757972 -17.757972 -0.0077685864 -0.019038945 -0.019145705 0.014878891 -17.757972 0 1007900 -17.757972 -17.757972 -0.0024276674 -0.0040954758 0.0040553808 -0.0072429071 -17.757972 0 1008000 -17.757972 -17.757972 -1.3357714e-05 -0.00099240524 0.0012169144 -0.00026458228 -17.757972 0 1008100 -17.757972 -17.757972 0.00012917382 0.00051601989 -0.00034130203 0.00021280359 -17.757972 0 1008200 -17.757972 -17.757972 -0.00014495801 -0.0003319809 7.7007703e-05 -0.00017990082 -17.757972 0 1008230 -17.757972 -17.757972 -5.3241587e-05 -0.00013458231 6.0551407e-05 -8.5693855e-05 -17.757972 0 Loop time of 1.43565 on 1 procs for 653 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7579700597 -17.7579721506 -17.7579721506 Force two-norm initial, final = 0.00770301 7.62282e-07 Force max component initial, final = 0.00757445 5.74133e-07 Final line search alpha, max atom move = 1 5.74133e-07 Iterations, force evaluations = 653 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.356 | 1.356 | 1.356 | 0.0 | 94.45 Neigh | 0.0017474 | 0.0017474 | 0.0017474 | 0.0 | 0.12 Comm | 0.018089 | 0.018089 | 0.018089 | 0.0 | 1.26 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00084519 | 0.00084519 | 0.00084519 | 0.0 | 0.06 Other | | 0.05883 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008230 -17.758763 -17.758763 -1.0723557 0.35470834 -0.074766624 -3.4970089 -17.758763 0 1008300 -17.758771 -17.758771 -0.0058090508 0.002048343 -0.024072258 0.0045967627 -17.758771 0 1008400 -17.758771 -17.758771 -0.0063873223 -0.01209036 0.018150092 -0.025221699 -17.758771 0 1008500 -17.758771 -17.758771 0.00017907073 0.00016246341 -5.1652008e-05 0.00042640079 -17.758771 0 1008585 -17.758771 -17.758771 -6.6244353e-08 -5.299763e-07 -2.0183409e-07 5.3307733e-07 -17.758771 0 Loop time of 0.808569 on 1 procs for 355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7587629919 -17.7587712452 -17.7587712452 Force two-norm initial, final = 0.0152077 1.41532e-07 Force max component initial, final = 0.0149184 3.41466e-08 Final line search alpha, max atom move = 0.5 1.70733e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76438 | 0.76438 | 0.76438 | 0.0 | 94.54 Neigh | 0.0017619 | 0.0017619 | 0.0017619 | 0.0 | 0.22 Comm | 0.0098419 | 0.0098419 | 0.0098419 | 0.0 | 1.22 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00040889 | 0.00040889 | 0.00040889 | 0.0 | 0.05 Other | | 0.03211 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1008585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008585 -17.76073 -17.76073 -2.6570758 0.81205943 -0.13866208 -8.6446247 -17.76073 0 1008600 -17.760772 -17.760772 -2.096971 -2.1042128 -2.7274672 -1.459233 -17.760772 0 1008700 -17.76078 -17.76078 0.015281882 0.41819967 -0.18358333 -0.1887707 -17.76078 0 1008800 -17.760782 -17.760782 0.11924917 0.12344152 0.11058236 0.12372364 -17.760782 0 1008900 -17.760782 -17.760782 0.022272965 0.0078169154 0.072517951 -0.013515972 -17.760782 0 1009000 -17.760782 -17.760782 -9.7346642e-05 -0.00037205574 -0.004732751 0.0048127669 -17.760782 0 1009100 -17.760782 -17.760782 -0.0098821624 -0.014278153 -0.0067822662 -0.0085860682 -17.760782 0 1009200 -17.760782 -17.760782 3.0307552e-05 -0.00011359856 0.0010052037 -0.00080068252 -17.760782 0 1009273 -17.760782 -17.760782 5.2045324e-05 -7.7304181e-05 -0.0001043477 0.00033778785 -17.760782 0 Loop time of 1.53769 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 = -17.7607304083 -17.7607818279 -17.7607818279 Force two-norm initial, final = 0.0375631 1.56097e-06 Force max component initial, final = 0.0368765 1.44094e-06 Final line search alpha, max atom move = 1 1.44094e-06 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4451 | 1.4451 | 1.4451 | 0.0 | 93.98 Neigh | 0.007777 | 0.007777 | 0.007777 | 0.0 | 0.51 Comm | 0.02031 | 0.02031 | 0.02031 | 0.0 | 1.32 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00099158 | 0.00099158 | 0.00099158 | 0.0 | 0.06 Other | | 0.06335 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 1009273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009273 -17.763905 -17.763905 -4.2256866 1.2169336 -0.19860323 -13.69539 -17.763905 0 1009300 -17.764021 -17.764021 0.050152646 0.13125268 0.17246037 -0.15325511 -17.764021 0 1009400 -17.764033 -17.764033 0.10191802 0.025796133 0.22037764 0.059580293 -17.764033 0 1009500 -17.764034 -17.764034 0.03405521 0.026156343 0.098293313 -0.022284025 -17.764034 0 1009600 -17.764035 -17.764035 0.13303455 0.17521045 0.14674263 0.077150563 -17.764035 0 1009700 -17.764037 -17.764037 0.0051343915 0.0079076146 0.0045991116 0.0028964484 -17.764037 0 1009800 -17.764037 -17.764037 0.00027263012 -0.0018167893 -0.00035829475 0.0029929744 -17.764037 0 1009900 -17.764037 -17.764037 -6.8879428e-05 -0.00012390885 -4.865186e-05 -3.4077573e-05 -17.764037 0 1009979 -17.764037 -17.764037 -1.3105118e-09 -3.1168085e-08 2.5180297e-08 2.0562533e-09 -17.764037 0 Loop time of 1.59056 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7639053347 -17.7640369778 -17.7640369778 Force two-norm initial, final = 0.0594799 2.68403e-09 Force max component initial, final = 0.0584155 5.86433e-10 Final line search alpha, max atom move = 0.5 2.93216e-10 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4962 | 1.4962 | 1.4962 | 0.0 | 94.07 Neigh | 0.0087709 | 0.0087709 | 0.0087709 | 0.0 | 0.55 Comm | 0.020477 | 0.020477 | 0.020477 | 0.0 | 1.29 Output | 0.00017238 | 0.00017238 | 0.00017238 | 0.0 | 0.01 Modify | 0.0009172 | 0.0009172 | 0.0009172 | 0.0 | 0.06 Other | | 0.06401 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1009979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009979 -17.768338 -17.768338 -5.7910598 1.5472757 -0.25144784 -18.669007 -17.768338 0 1010000 -17.768549 -17.768549 -1.8856989 -4.8619183 -0.67541988 -0.11975849 -17.768549 0 1010100 -17.768576 -17.768576 0.34856606 0.027329553 0.83872462 0.17964401 -17.768576 0 1010200 -17.768585 -17.768585 -0.043549929 -0.026656421 0.12643877 -0.23043213 -17.768585 0 1010300 -17.768586 -17.768586 -0.075232882 -0.07555896 -0.14893914 -0.0012005455 -17.768586 0 1010400 -17.768588 -17.768588 -0.048358268 -0.0014284687 -0.11451126 -0.029135074 -17.768588 0 1010500 -17.768588 -17.768588 -0.0022074906 -0.0051770604 -0.0074512085 0.006005797 -17.768588 0 1010600 -17.768588 -17.768588 -0.0014418085 -0.0031164579 -0.00087266987 -0.00033629762 -17.768588 0 1010695 -17.768588 -17.768588 -6.8969509e-06 -2.6083963e-05 -1.3769657e-05 1.9162767e-05 -17.768588 0 Loop time of 1.60377 on 1 procs for 716 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7683381508 -17.7685878427 -17.7685878427 Force two-norm initial, final = 0.0810345 3.54968e-07 Force max component initial, final = 0.0796149 1.11205e-07 Final line search alpha, max atom move = 0.5 5.56027e-08 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5022 | 1.5022 | 1.5022 | 0.0 | 93.67 Neigh | 0.015444 | 0.015444 | 0.015444 | 0.0 | 0.96 Comm | 0.021157 | 0.021157 | 0.021157 | 0.0 | 1.32 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00094318 | 0.00094318 | 0.00094318 | 0.0 | 0.06 Other | | 0.06382 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 32 Dangerous builds = 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 : 1010695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010695 -17.774093 -17.774093 -7.3608071 1.7765657 -0.29230419 -23.566683 -17.774093 0 1010700 -17.774343 -17.774343 -12.306084 -7.0210582 -7.4313826 -22.465811 -17.774343 0 1010800 -17.774497 -17.774497 1.5089739 2.4938558 0.2809757 1.7520903 -17.774497 0 1010900 -17.7745 -17.7745 -0.029172123 -0.042473586 0.0024952899 -0.047538073 -17.7745 0 1011000 -17.7745 -17.7745 -0.024631624 -0.0018990697 -0.033039956 -0.038955846 -17.7745 0 1011100 -17.7745 -17.7745 -0.0027965114 -0.0085455804 0.02305574 -0.022899694 -17.7745 0 1011200 -17.7745 -17.7745 -0.0020527555 -0.0080032701 -0.0037320594 0.005577063 -17.7745 0 1011300 -17.7745 -17.7745 0.0028978416 0.0052517142 0.0033060117 0.0001357987 -17.7745 0 1011400 -17.7745 -17.7745 -0.00064494222 -0.0006797144 -0.00061991242 -0.00063519983 -17.7745 0 1011500 -17.7745 -17.7745 0.002023727 -0.00013123333 0.0071307252 -0.00092831073 -17.7745 0 1011600 -17.7745 -17.7745 0.0012948894 0.0020081937 -0.00036117881 0.0022376534 -17.7745 0 1011700 -17.7745 -17.7745 0.0015200429 0.00086379702 0.0019491566 0.001747175 -17.7745 0 1011729 -17.7745 -17.7745 -6.5186283e-05 -8.6874696e-05 -0.00017758736 6.8903209e-05 -17.7745 0 Loop time of 2.3323 on 1 procs for 1034 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7740932922 -17.7744997516 -17.7744997516 Force two-norm initial, final = 0.102225 2.14007e-06 Force max component initial, final = 0.100476 7.56917e-07 Final line search alpha, max atom move = 1 7.56917e-07 Iterations, force evaluations = 1034 2065 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1869 | 2.1869 | 2.1869 | 0.0 | 93.77 Neigh | 0.019013 | 0.019013 | 0.019013 | 0.0 | 0.82 Comm | 0.030781 | 0.030781 | 0.030781 | 0.0 | 1.32 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0013704 | 0.0013704 | 0.0013704 | 0.0 | 0.06 Other | | 0.09397 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1011729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1011729 -17.781298 -17.781298 -8.2117077 2.8350569 -0.1898041 -27.280376 -17.781298 0 1011800 -17.781849 -17.781849 0.28604491 2.907462 -2.6251738 0.57584652 -17.781849 0 1011900 -17.781875 -17.781875 0.35135053 -0.31095993 0.76551803 0.5994935 -17.781875 0 1012000 -17.781876 -17.781876 0.025471317 -0.023462116 0.059627876 0.040248189 -17.781876 0 1012100 -17.781876 -17.781876 -0.049749768 -0.047859299 -0.054971882 -0.046418123 -17.781876 0 1012200 -17.781876 -17.781876 -6.6769311e-05 -0.001338914 -0.00080823262 0.0019468387 -17.781876 0 1012300 -17.781876 -17.781876 0.021955554 0.009594521 0.037634179 0.018637962 -17.781876 0 1012400 -17.781876 -17.781876 0.0012658663 0.0011375181 -0.0019509792 0.0046110602 -17.781876 0 1012500 -17.781876 -17.781876 -0.00068747353 -0.0014824495 -0.0015650418 0.00098507072 -17.781876 0 1012600 -17.781876 -17.781876 0.0014723641 0.0021645274 0.0020944528 0.00015811195 -17.781876 0 1012700 -17.781876 -17.781876 -0.0013825854 -0.0010059085 -0.0010299021 -0.0021119455 -17.781876 0 1012800 -17.781876 -17.781876 0.00012687117 0.00013428446 0.00014916384 9.7165221e-05 -17.781876 0 1012882 -17.781876 -17.781876 -8.7195112e-05 -9.6102009e-05 -0.00011524611 -5.023722e-05 -17.781876 0 Loop time of 2.67881 on 1 procs for 1153 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7812980003 -17.7818761158 -17.7818761158 Force two-norm initial, final = 0.118709 6.80701e-07 Force max component initial, final = 0.116271 4.91029e-07 Final line search alpha, max atom move = 1 4.91029e-07 Iterations, force evaluations = 1153 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5021 | 2.5021 | 2.5021 | 0.0 | 93.40 Neigh | 0.032578 | 0.032578 | 0.032578 | 0.0 | 1.22 Comm | 0.035535 | 0.035535 | 0.035535 | 0.0 | 1.33 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.0014522 | 0.0014522 | 0.0014522 | 0.0 | 0.05 Other | | 0.1069 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1012882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012882 -17.789943 -17.789943 -10.505806 1.7544045 -0.3030637 -32.968759 -17.789943 0 1012900 -17.790652 -17.790652 -2.2880497 -0.30252036 -3.9928698 -2.5687591 -17.790652 0 1013000 -17.790772 -17.790772 0.068617509 -0.37769302 -0.21860209 0.80214763 -17.790772 0 1013100 -17.790775 -17.790775 -0.051758266 -0.094702492 -0.06258505 0.0020127447 -17.790775 0 1013200 -17.790775 -17.790775 0.088630534 0.10358194 0.11697033 0.04533933 -17.790775 0 1013300 -17.790775 -17.790775 0.0005297792 0.0032715836 0.0083958756 -0.010078122 -17.790775 0 1013400 -17.790775 -17.790775 -0.0060519152 -0.011499367 -0.0020175777 -0.0046388005 -17.790775 0 1013500 -17.790775 -17.790775 1.8979986e-05 0.00047377773 -0.00021060489 -0.00020623288 -17.790775 0 1013598 -17.790775 -17.790775 -0.00014170265 -0.00021525926 -0.00023166476 2.1816077e-05 -17.790775 0 Loop time of 1.64642 on 1 procs for 716 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7899428362 -17.7907752569 -17.7907752569 Force two-norm initial, final = 0.142774 1.81998e-06 Force max component initial, final = 0.140464 9.8661e-07 Final line search alpha, max atom move = 1 9.8661e-07 Iterations, force evaluations = 716 1431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5303 | 1.5303 | 1.5303 | 0.0 | 92.95 Neigh | 0.027554 | 0.027554 | 0.027554 | 0.0 | 1.67 Comm | 0.021629 | 0.021629 | 0.021629 | 0.0 | 1.31 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0009346 | 0.0009346 | 0.0009346 | 0.0 | 0.06 Other | | 0.06588 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1013598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013598 -17.800146 -17.800146 -11.282991 2.5056887 -0.16385584 -36.190806 -17.800146 0 1013600 -17.800193 -17.800193 -3.2855757 -4.1386646 -4.2719449 -1.4461177 -17.800193 0 1013700 -17.801199 -17.801199 0.31291864 0.082905534 0.3849445 0.47090588 -17.801199 0 1013800 -17.801201 -17.801201 -0.0011832142 -0.19581783 0.048147202 0.14412099 -17.801201 0 1013900 -17.801202 -17.801202 -0.035495006 0.042599991 -0.045810403 -0.10327461 -17.801202 0 1014000 -17.801202 -17.801202 -0.03020829 -0.10749078 -0.065631872 0.08249778 -17.801202 0 1014100 -17.801202 -17.801202 -0.03453172 -0.029318809 -0.05198163 -0.022294721 -17.801202 0 1014200 -17.801202 -17.801202 0.020631795 0.033876956 0.012691487 0.015326942 -17.801202 0 1014300 -17.801202 -17.801202 -0.0008280008 -0.0008543912 -0.0011674179 -0.00046219333 -17.801202 0 1014400 -17.801202 -17.801202 -7.3504059e-05 0.00014754102 -4.3301766e-05 -0.00032475143 -17.801202 0 1014443 -17.801202 -17.801202 -0.00064629329 0.00020365619 -0.00014219973 -0.0020003363 -17.801202 0 Loop time of 1.95269 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8001455458 -17.8012024578 -17.8012024578 Force two-norm initial, final = 0.156958 8.74069e-06 Force max component initial, final = 0.154121 8.51881e-06 Final line search alpha, max atom move = 1 8.51881e-06 Iterations, force evaluations = 845 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.819 | 1.819 | 1.819 | 0.0 | 93.15 Neigh | 0.026683 | 0.026683 | 0.026683 | 0.0 | 1.37 Comm | 0.02577 | 0.02577 | 0.02577 | 0.0 | 1.32 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.001096 | 0.001096 | 0.001096 | 0.0 | 0.06 Other | | 0.07992 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1014443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014443 -17.811899 -17.811899 -13.817234 0.4062374 0.09725116 -41.955191 -17.811899 0 1014500 -17.813189 -17.813189 -0.45254435 -1.4582023 -0.64557144 0.74614071 -17.813189 0 1014600 -17.813276 -17.813276 -0.0083294873 0.0069708459 -0.0035001175 -0.02845919 -17.813276 0 1014700 -17.813276 -17.813276 0.0065435196 0.0084328608 -0.06517653 0.076374228 -17.813276 0 1014800 -17.813276 -17.813276 0.017036833 0.016460554 0.017839806 0.016810138 -17.813276 0 1014900 -17.813276 -17.813276 -0.00044905349 -0.00060280142 -0.0006466971 -9.7661936e-05 -17.813276 0 1015000 -17.813276 -17.813276 0.0002109427 0.0001634378 0.00015012263 0.00031926766 -17.813276 0 1015100 -17.813276 -17.813276 3.6185596e-05 0.00012379545 0.0001562957 -0.00017153436 -17.813276 0 1015149 -17.813276 -17.813276 -1.4655083e-09 1.6370991e-06 -1.6470323e-06 5.5367024e-09 -17.813276 0 Loop time of 1.59081 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8118989693 -17.8132764001 -17.8132764001 Force two-norm initial, final = 0.181288 2.21793e-08 Force max component initial, final = 0.178582 7.00693e-09 Final line search alpha, max atom move = 0.5 3.50347e-09 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4744 | 1.4744 | 1.4744 | 0.0 | 92.68 Neigh | 0.029454 | 0.029454 | 0.029454 | 0.0 | 1.85 Comm | 0.021405 | 0.021405 | 0.021405 | 0.0 | 1.35 Output | 0.00014472 | 0.00014472 | 0.00014472 | 0.0 | 0.01 Modify | 0.00088787 | 0.00088787 | 0.00088787 | 0.0 | 0.06 Other | | 0.06448 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1015149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015149 -17.825156 -17.825156 -15.752094 -2.308165 0.12484185 -45.07296 -17.825156 0 1015200 -17.826664 -17.826664 -0.28690549 -1.4203406 0.9997802 -0.44015608 -17.826664 0 1015300 -17.826769 -17.826769 -0.39606643 -0.27801329 -0.24084875 -0.66933725 -17.826769 0 1015400 -17.826771 -17.826771 0.35583874 0.36217899 0.42626295 0.27907428 -17.826771 0 1015500 -17.826774 -17.826774 -0.11014804 -0.14627504 -0.14972462 -0.034444444 -17.826774 0 1015600 -17.826779 -17.826779 0.010624464 0.056779537 -0.0064193468 -0.018486797 -17.826779 0 1015700 -17.826779 -17.826779 -0.016823082 -0.037910181 -0.067209025 0.054649961 -17.826779 0 1015800 -17.826779 -17.826779 0.033862927 0.035147308 0.008477477 0.057963996 -17.826779 0 1015900 -17.826779 -17.826779 0.0018298338 0.015457827 -0.0054217805 -0.004546545 -17.826779 0 1015974 -17.826779 -17.826779 0.00023817075 0.00064570132 0.00019269523 -0.00012388431 -17.826779 0 Loop time of 1.87198 on 1 procs for 825 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8251555011 -17.8267788939 -17.8267788939 Force two-norm initial, final = 0.194981 3.81184e-06 Force max component initial, final = 0.191742 2.74491e-06 Final line search alpha, max atom move = 1 2.74491e-06 Iterations, force evaluations = 825 1649 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7352 | 1.7352 | 1.7352 | 0.0 | 92.69 Neigh | 0.034169 | 0.034169 | 0.034169 | 0.0 | 1.83 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 1.37 Output | 0.00017691 | 0.00017691 | 0.00017691 | 0.0 | 0.01 Modify | 0.0011809 | 0.0011809 | 0.0011809 | 0.0 | 0.06 Other | | 0.07568 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 71 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015974 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015974 -17.839387 -17.839387 -15.641407 -2.6942248 0.84167327 -45.07167 -17.839387 0 1016000 -17.840871 -17.840871 -0.63992677 0.46333863 0.56029052 -2.9434094 -17.840871 0 1016100 -17.841072 -17.841072 -0.59290459 -0.77618264 -0.012093494 -0.99043763 -17.841072 0 1016200 -17.841076 -17.841076 0.014254187 -0.046324291 0.030488899 0.058597952 -17.841076 0 1016300 -17.841077 -17.841077 -0.043282557 -0.03020163 -0.023510757 -0.076135283 -17.841077 0 1016400 -17.841077 -17.841077 0.060671872 0.028846229 0.092806851 0.060362536 -17.841077 0 1016500 -17.841077 -17.841077 -0.011049437 -0.021975047 -0.011015374 -0.00015788968 -17.841077 0 1016600 -17.841077 -17.841077 0.00048418858 0.0009005741 0.0015477454 -0.00099575377 -17.841077 0 1016637 -17.841077 -17.841077 -0.00060909657 -0.00032953055 -0.00082935762 -0.00066840154 -17.841077 0 Loop time of 1.50156 on 1 procs for 663 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8393868361 -17.8410768373 -17.8410768373 Force two-norm initial, final = 0.195185 4.88891e-06 Force max component initial, final = 0.191617 3.52393e-06 Final line search alpha, max atom move = 1 3.52393e-06 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.388 | 1.388 | 1.388 | 0.0 | 92.44 Neigh | 0.032984 | 0.032984 | 0.032984 | 0.0 | 2.20 Comm | 0.020474 | 0.020474 | 0.020474 | 0.0 | 1.36 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00077486 | 0.00077486 | 0.00077486 | 0.0 | 0.05 Other | | 0.05919 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016637 -17.853582 -17.853582 -14.921975 -3.1028729 1.3805994 -43.04365 -17.853582 0 1016700 -17.855096 -17.855096 -0.14785672 -0.034765039 -0.10147335 -0.30733177 -17.855096 0 1016800 -17.855143 -17.855143 0.17789579 -0.22782411 0.59330942 0.16820206 -17.855143 0 1016900 -17.855144 -17.855144 -0.053619825 -0.2664695 -0.047505189 0.15311522 -17.855144 0 1017000 -17.855146 -17.855146 -0.00038004278 -0.0040429803 -0.041583408 0.04448626 -17.855146 0 1017100 -17.855146 -17.855146 -0.011817213 -0.048934414 -0.0048134379 0.018296212 -17.855146 0 1017200 -17.855146 -17.855146 -0.0015922849 -4.2454332e-05 -0.032450069 0.027715668 -17.855146 0 1017300 -17.855146 -17.855146 0.023467467 0.01769701 0.023869171 0.02883622 -17.855146 0 1017400 -17.855146 -17.855146 -0.0048614837 -0.010578488 0.0024811116 -0.0064870745 -17.855146 0 1017500 -17.855146 -17.855146 -0.0047614864 0.0052522375 -0.0058052024 -0.013731494 -17.855146 0 1017600 -17.855146 -17.855146 -0.00060048257 -0.00076291511 -0.002165719 0.0011271864 -17.855146 0 1017700 -17.855146 -17.855146 0.00011092706 0.00014825379 -0.00021956778 0.00040409518 -17.855146 0 1017800 -17.855146 -17.855146 -1.2990618e-05 -9.3858704e-06 -1.4109944e-05 -1.5476038e-05 -17.855146 0 1017900 -17.855146 -17.855146 1.013675e-07 1.1700225e-07 1.8248481e-07 4.615438e-09 -17.855146 0 1018000 -17.855146 -17.855146 -3.0123877e-09 -1.6831485e-10 -1.4674454e-08 5.8056056e-09 -17.855146 0 1018068 -17.855146 -17.855146 -1.510894e-09 -3.0840134e-09 -2.8967979e-09 1.4481292e-09 -17.855146 0 Loop time of 3.22415 on 1 procs for 1431 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.853582493 -17.8551459423 -17.8551459423 Force two-norm initial, final = 0.186604 1.92533e-11 Force max component initial, final = 0.182885 1.30948e-11 Final line search alpha, max atom move = 1 1.30948e-11 Iterations, force evaluations = 1431 2859 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0308 | 3.0308 | 3.0308 | 0.0 | 94.00 Neigh | 0.020886 | 0.020886 | 0.020886 | 0.0 | 0.65 Comm | 0.04014 | 0.04014 | 0.04014 | 0.0 | 1.24 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.01 Modify | 0.0017974 | 0.0017974 | 0.0017974 | 0.0 | 0.06 Other | | 0.1301 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1018068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018068 -17.866279 -17.866279 -13.137504 -5.7044886 3.4091658 -37.11719 -17.866279 0 1018100 -17.867349 -17.867349 0.64121304 -1.3473514 1.4317126 1.8392779 -17.867349 0 1018200 -17.867439 -17.867439 0.067919574 0.35915643 -0.096892308 -0.058505399 -17.867439 0 1018300 -17.867445 -17.867445 0.0018317119 -0.01369154 -0.0034144746 0.02260115 -17.867445 0 1018400 -17.867445 -17.867445 0.0011052676 -0.02593894 0.016984883 0.01226986 -17.867445 0 1018500 -17.867445 -17.867445 -0.0011369447 -0.00039773586 -0.0023696019 -0.00064349618 -17.867445 0 1018600 -17.867445 -17.867445 -0.0050359946 -0.0076166851 -0.0029654125 -0.0045258861 -17.867445 0 1018673 -17.867445 -17.867445 0.00016311289 -0.00072672611 0.0014899836 -0.00027391879 -17.867445 0 Loop time of 1.38062 on 1 procs for 605 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8662791752 -17.8674451576 -17.8674451576 Force two-norm initial, final = 0.162897 7.16496e-06 Force max component initial, final = 0.157618 6.32398e-06 Final line search alpha, max atom move = 1 6.32398e-06 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2763 | 1.2763 | 1.2763 | 0.0 | 92.44 Neigh | 0.030591 | 0.030591 | 0.030591 | 0.0 | 2.22 Comm | 0.01853 | 0.01853 | 0.01853 | 0.0 | 1.34 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00080395 | 0.00080395 | 0.00080395 | 0.0 | 0.06 Other | | 0.05426 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 66 Dangerous builds = 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 : 1018673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018673 -17.875624 -17.875624 -9.5974371 -7.7138187 5.433204 -26.511697 -17.875624 0 1018700 -17.876199 -17.876199 0.026860482 -0.047508219 -0.72222564 0.8503153 -17.876199 0 1018800 -17.876262 -17.876262 -0.20646166 -0.38708843 -0.099192338 -0.13310422 -17.876262 0 1018900 -17.876264 -17.876264 -0.015034659 0.027035358 -0.051528482 -0.020610852 -17.876264 0 1019000 -17.876264 -17.876264 -0.0023405065 -0.0054568968 0.00055495277 -0.0021195754 -17.876264 0 1019100 -17.876264 -17.876264 0.00053632529 -0.00076141955 -0.0026407795 0.0050111749 -17.876264 0 1019200 -17.876264 -17.876264 0.00040196611 0.00040979181 0.00018393896 0.00061216757 -17.876264 0 1019272 -17.876264 -17.876264 3.0997864e-05 4.5689502e-05 4.9096449e-05 -1.7923609e-06 -17.876264 0 Loop time of 1.3837 on 1 procs for 599 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.875624106 -17.8762635516 -17.8762635516 Force two-norm initial, final = 0.121396 3.15153e-07 Force max component initial, final = 0.112531 2.08293e-07 Final line search alpha, max atom move = 1 2.08293e-07 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2853 | 1.2853 | 1.2853 | 0.0 | 92.89 Neigh | 0.023812 | 0.023812 | 0.023812 | 0.0 | 1.72 Comm | 0.018336 | 0.018336 | 0.018336 | 0.0 | 1.33 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.01 Modify | 0.0007813 | 0.0007813 | 0.0007813 | 0.0 | 0.06 Other | | 0.05531 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1019272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019272 -17.880157 -17.880157 -4.589888 -9.2287582 7.6873575 -12.228263 -17.880157 0 1019300 -17.880263 -17.880263 -1.6914248 -2.1659568 -0.24951245 -2.6588052 -17.880263 0 1019400 -17.880283 -17.880283 0.0018017141 -0.0081271545 0.017359475 -0.0038271781 -17.880283 0 1019500 -17.880283 -17.880283 0.015390048 -0.0024128045 0.078163364 -0.029580415 -17.880283 0 1019600 -17.880283 -17.880283 -0.011855453 -0.00017309263 -0.002524576 -0.03286869 -17.880283 0 1019700 -17.880283 -17.880283 0.0026574408 0.0036022881 0.0042441814 0.00012585287 -17.880283 0 1019800 -17.880283 -17.880283 0.0031333432 -0.00028998443 0.0050391764 0.0046508378 -17.880283 0 1019900 -17.880283 -17.880283 -4.6853909e-07 7.017013e-07 -4.2896701e-06 2.1823515e-06 -17.880283 0 1019965 -17.880283 -17.880283 -4.2475432e-07 -6.7612849e-07 2.492246e-07 -8.4735907e-07 -17.880283 0 Loop time of 1.56733 on 1 procs for 693 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8801567874 -17.880282775 -17.880282775 Force two-norm initial, final = 0.0734258 5.454e-09 Force max component initial, final = 0.0518858 3.59556e-09 Final line search alpha, max atom move = 1 3.59556e-09 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4719 | 1.4719 | 1.4719 | 0.0 | 93.91 Neigh | 0.010658 | 0.010658 | 0.010658 | 0.0 | 0.68 Comm | 0.019928 | 0.019928 | 0.019928 | 0.0 | 1.27 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.00091076 | 0.00091076 | 0.00091076 | 0.0 | 0.06 Other | | 0.06375 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1019965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019965 -17.879438 -17.879438 0.88851091 -9.7813295 9.5057969 2.9410653 -17.879438 0 1020000 -17.879453 -17.879453 -0.065705634 -0.15067162 -0.15742904 0.11098376 -17.879453 0 1020100 -17.879454 -17.879454 -0.0098491046 -0.0054712699 -0.0045660549 -0.019509989 -17.879454 0 1020200 -17.879454 -17.879454 -0.01644675 0.018349319 -0.018683495 -0.049006073 -17.879454 0 1020300 -17.879454 -17.879454 -0.015597538 -0.014567215 -0.015717457 -0.016507943 -17.879454 0 1020400 -17.879454 -17.879454 0.00071592818 -0.0010384543 -0.00077590012 0.003962139 -17.879454 0 1020500 -17.879454 -17.879454 0.00011366264 8.9299702e-05 0.0003040673 -5.2379097e-05 -17.879454 0 1020600 -17.879454 -17.879454 -1.6644375e-05 -2.073625e-05 -1.1326723e-05 -1.7870154e-05 -17.879454 0 1020643 -17.879454 -17.879454 1.2877078e-06 4.1250019e-06 2.3489181e-06 -2.6107966e-06 -17.879454 0 Loop time of 1.53058 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 = -17.8794382261 -17.8794537507 -17.8794537507 Force two-norm initial, final = 0.0592462 2.41545e-08 Force max component initial, final = 0.0414974 1.75047e-08 Final line search alpha, max atom move = 1 1.75047e-08 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4469 | 1.4469 | 1.4469 | 0.0 | 94.53 Neigh | 0.001004 | 0.001004 | 0.001004 | 0.0 | 0.07 Comm | 0.0188 | 0.0188 | 0.0188 | 0.0 | 1.23 Output | 0.00017524 | 0.00017524 | 0.00017524 | 0.0 | 0.01 Modify | 0.00090814 | 0.00090814 | 0.00090814 | 0.0 | 0.06 Other | | 0.06283 | | | 4.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 2 Dangerous builds = 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 : 1020643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020643 -17.874758 -17.874758 5.7435499 -8.4323145 10.386874 15.27609 -17.874758 0 1020700 -17.874925 -17.874925 0.81983959 1.016033 1.8750364 -0.43155064 -17.874925 0 1020800 -17.874936 -17.874936 -0.040676799 -0.066418463 0.050857246 -0.10646918 -17.874936 0 1020900 -17.874936 -17.874936 -0.08608073 -0.096775184 0.015639877 -0.17710688 -17.874936 0 1021000 -17.874937 -17.874937 0.011822587 -0.015974724 -0.0084009605 0.059843445 -17.874937 0 1021100 -17.874938 -17.874938 0.0031616149 0.0076996471 0.0072634853 -0.0054782876 -17.874938 0 1021200 -17.874938 -17.874938 0.00061315509 0.0013722422 0.00011055515 0.00035666795 -17.874938 0 1021300 -17.874938 -17.874938 -0.0002257707 -0.00028407553 -0.00010646547 -0.0002867711 -17.874938 0 1021349 -17.874938 -17.874938 -6.4725506e-07 -9.6916548e-07 -3.7071697e-07 -6.0188272e-07 -17.874938 0 Loop time of 1.58314 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8747579351 -17.8749383548 -17.8749383548 Force two-norm initial, final = 0.0870792 1.19872e-07 Force max component initial, final = 0.0648106 2.33585e-08 Final line search alpha, max atom move = 0.5 1.16793e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 93.77 Neigh | 0.013165 | 0.013165 | 0.013165 | 0.0 | 0.83 Comm | 0.020221 | 0.020221 | 0.020221 | 0.0 | 1.28 Output | 0.00014544 | 0.00014544 | 0.00014544 | 0.0 | 0.01 Modify | 0.00091958 | 0.00091958 | 0.00091958 | 0.0 | 0.06 Other | | 0.06421 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1021349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021349 -17.868035 -17.868035 8.0155343 -8.5077575 10.205366 22.348994 -17.868035 0 1021400 -17.868378 -17.868378 0.11881055 0.3772306 -0.65741652 0.63661757 -17.868378 0 1021500 -17.868396 -17.868396 0.32747146 0.19700843 0.31312588 0.47228006 -17.868396 0 1021600 -17.868399 -17.868399 0.065715396 0.16992154 0.11420188 -0.08697724 -17.868399 0 1021700 -17.868399 -17.868399 0.0040366845 0.0041000017 0.0065090773 0.0015009743 -17.868399 0 1021800 -17.868399 -17.868399 -0.00063137614 -0.0035915194 0.00066781649 0.0010295745 -17.868399 0 1021900 -17.868399 -17.868399 -3.4986028e-06 5.5834958e-05 -4.0838092e-05 -2.5492674e-05 -17.868399 0 1021932 -17.868399 -17.868399 -3.3080892e-05 -3.3780168e-06 1.303766e-05 -0.00010890232 -17.868399 0 Loop time of 1.33406 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 = -17.8680351636 -17.8683992078 -17.8683992078 Force two-norm initial, final = 0.111856 4.86232e-07 Force max component initial, final = 0.0948339 4.62078e-07 Final line search alpha, max atom move = 1 4.62078e-07 Iterations, force evaluations = 583 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2452 | 1.2452 | 1.2452 | 0.0 | 93.34 Neigh | 0.016892 | 0.016892 | 0.016892 | 0.0 | 1.27 Comm | 0.017278 | 0.017278 | 0.017278 | 0.0 | 1.30 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00078607 | 0.00078607 | 0.00078607 | 0.0 | 0.06 Other | | 0.05376 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1021932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021932 -17.860782 -17.860782 9.2904324 -7.2296042 9.2376602 25.863241 -17.860782 0 1022000 -17.861242 -17.861242 0.16024052 0.46521543 0.27761535 -0.26210921 -17.861242 0 1022100 -17.861258 -17.861258 0.0045928606 0.0064070451 -0.0068667001 0.014238237 -17.861258 0 1022200 -17.861258 -17.861258 9.3449113e-05 -0.00026436333 0.00049452051 5.0190157e-05 -17.861258 0 1022300 -17.861258 -17.861258 -2.8175084e-05 3.6524649e-05 -7.5946765e-05 -4.5103137e-05 -17.861258 0 1022400 -17.861258 -17.861258 1.3065678e-08 -1.483196e-08 -2.9227586e-08 8.3256582e-08 -17.861258 0 1022500 -17.861258 -17.861258 5.776343e-09 -1.4365974e-08 3.3010409e-08 -1.3154055e-09 -17.861258 0 1022533 -17.861258 -17.861258 3.4820334e-10 -1.0796291e-09 3.4092228e-10 1.7833168e-09 -17.861258 0 Loop time of 1.34447 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8607823196 -17.8612578805 -17.8612578805 Force two-norm initial, final = 0.122223 8.97908e-12 Force max component initial, final = 0.109771 7.56839e-12 Final line search alpha, max atom move = 1 7.56839e-12 Iterations, force evaluations = 601 1201 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2623 | 1.2623 | 1.2623 | 0.0 | 93.89 Neigh | 0.010607 | 0.010607 | 0.010607 | 0.0 | 0.79 Comm | 0.016779 | 0.016779 | 0.016779 | 0.0 | 1.25 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00074816 | 0.00074816 | 0.00074816 | 0.0 | 0.06 Other | | 0.05395 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1022533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022533 -17.854091 -17.854091 8.0790731 -6.0241577 6.9651536 23.296224 -17.854091 0 1022600 -17.854464 -17.854464 0.017179177 -0.21806964 -0.13008104 0.39968821 -17.854464 0 1022700 -17.854475 -17.854475 0.011885341 -0.088166041 0.01232501 0.11149705 -17.854475 0 1022800 -17.854475 -17.854475 -0.068661605 -0.059217065 -0.060093523 -0.086674227 -17.854475 0 1022900 -17.854475 -17.854475 0.044465937 0.035933662 0.050797771 0.046666377 -17.854475 0 1023000 -17.854475 -17.854475 -0.0020845444 -0.0022908713 -0.0027759621 -0.0011867998 -17.854475 0 1023100 -17.854475 -17.854475 3.1095902e-05 2.8136496e-05 3.6747674e-05 2.8403536e-05 -17.854475 0 1023165 -17.854475 -17.854475 6.6744541e-05 2.0732019e-05 6.552214e-05 0.00011397947 -17.854475 0 Loop time of 1.41162 on 1 procs for 632 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8540914773 -17.8544749576 -17.8544749576 Force two-norm initial, final = 0.108019 5.65368e-07 Force max component initial, final = 0.0989054 4.83885e-07 Final line search alpha, max atom move = 1 4.83885e-07 Iterations, force evaluations = 632 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.322 | 1.322 | 1.322 | 0.0 | 93.65 Neigh | 0.01466 | 0.01466 | 0.01466 | 0.0 | 1.04 Comm | 0.017621 | 0.017621 | 0.017621 | 0.0 | 1.25 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00081301 | 0.00081301 | 0.00081301 | 0.0 | 0.06 Other | | 0.05638 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1023165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023165 -17.848393 -17.848393 6.4743621 -5.3140495 4.9740678 19.763068 -17.848393 0 1023200 -17.84865 -17.84865 -0.10076362 -0.36840382 0.056736856 0.0093761137 -17.84865 0 1023300 -17.848666 -17.848666 0.079564847 0.110698 0.046761276 0.081235261 -17.848666 0 1023400 -17.848666 -17.848666 -0.0034838022 -0.0059218675 0.010664978 -0.015194517 -17.848666 0 1023500 -17.848666 -17.848666 0.0001548755 0.013355492 -0.028757407 0.015866541 -17.848666 0 1023600 -17.848666 -17.848666 -0.0029912137 -0.0035116875 -0.010167806 0.004705853 -17.848666 0 1023662 -17.848666 -17.848666 -0.00024763905 0.00026854814 -0.00056718114 -0.00044428413 -17.848666 0 Loop time of 1.12206 on 1 procs for 497 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8483926074 -17.8486659191 -17.8486659191 Force two-norm initial, final = 0.0908404 3.3236e-06 Force max component initial, final = 0.0839267 2.40906e-06 Final line search alpha, max atom move = 1 2.40906e-06 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0501 | 1.0501 | 1.0501 | 0.0 | 93.59 Neigh | 0.011303 | 0.011303 | 0.011303 | 0.0 | 1.01 Comm | 0.014462 | 0.014462 | 0.014462 | 0.0 | 1.29 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00063944 | 0.00063944 | 0.00063944 | 0.0 | 0.06 Other | | 0.0454 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1023662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023662 -17.844028 -17.844028 5.1689885 -3.8733094 4.1193068 15.260968 -17.844028 0 1023700 -17.844181 -17.844181 -0.099724585 -0.34895038 -0.00076717035 0.050543794 -17.844181 0 1023800 -17.84419 -17.84419 0.13982776 0.028712869 0.21853129 0.17223912 -17.84419 0 1023900 -17.844191 -17.844191 0.010502767 0.013530613 -0.013602414 0.031580103 -17.844191 0 1024000 -17.844191 -17.844191 0.029096144 0.0077961755 0.049684802 0.029807454 -17.844191 0 1024100 -17.844191 -17.844191 0.00059501296 -0.012219676 0.0049186708 0.0090860439 -17.844191 0 1024200 -17.844191 -17.844191 -0.0064698999 -0.0089283211 -0.0041025809 -0.0063787979 -17.844191 0 1024300 -17.844191 -17.844191 -0.0030558206 0.0021929577 -0.0015417613 -0.0098186582 -17.844191 0 1024400 -17.844191 -17.844191 -0.0002382038 0.00017139669 0.00012748159 -0.0010134897 -17.844191 0 1024500 -17.844191 -17.844191 0.00069430016 0.00026048559 0.00029663084 0.0015257841 -17.844191 0 1024600 -17.844191 -17.844191 -5.0427339e-07 -3.8899486e-07 -3.8040764e-07 -7.4341768e-07 -17.844191 0 1024654 -17.844191 -17.844191 6.0879339e-07 9.7412194e-07 7.970239e-07 5.5234337e-08 -17.844191 0 Loop time of 2.22581 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 = -17.8440275347 -17.8441906977 -17.8441906977 Force two-norm initial, final = 0.0701934 6.0623e-09 Force max component initial, final = 0.0648217 4.13855e-09 Final line search alpha, max atom move = 1 4.13855e-09 Iterations, force evaluations = 992 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0933 | 2.0933 | 2.0933 | 0.0 | 94.05 Neigh | 0.012944 | 0.012944 | 0.012944 | 0.0 | 0.58 Comm | 0.027523 | 0.027523 | 0.027523 | 0.0 | 1.24 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.01 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.05 Other | | 0.09054 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1024654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024654 -17.841094 -17.841094 3.6720828 -2.0330455 2.8910051 10.158289 -17.841094 0 1024700 -17.841164 -17.841164 -0.063633024 -0.15599972 -0.021852471 -0.013046879 -17.841164 0 1024800 -17.841166 -17.841166 -0.0033474321 -0.22246856 0.15615593 0.056270335 -17.841166 0 1024900 -17.841166 -17.841166 -0.04764625 -0.068985848 0.047079044 -0.12103195 -17.841166 0 1025000 -17.841166 -17.841166 0.075817412 -0.014924908 0.18743516 0.054941985 -17.841166 0 1025100 -17.841166 -17.841166 -0.00018026923 -0.0010228736 -0.00030328486 0.00078535079 -17.841166 0 1025200 -17.841166 -17.841166 0.0022484417 0.0035432977 0.0020887775 0.0011132498 -17.841166 0 1025300 -17.841166 -17.841166 -0.00021059985 0.00016300661 -0.00023782624 -0.00055697991 -17.841166 0 1025360 -17.841166 -17.841166 3.2841095e-09 -6.238403e-07 1.8540039e-07 4.4829224e-07 -17.841166 0 Loop time of 1.58342 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8410938851 -17.8411664918 -17.8411664918 Force two-norm initial, final = 0.0463953 5.93776e-08 Force max component initial, final = 0.043155 1.48592e-08 Final line search alpha, max atom move = 0.5 7.42962e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4933 | 1.4933 | 1.4933 | 0.0 | 94.31 Neigh | 0.0043926 | 0.0043926 | 0.0043926 | 0.0 | 0.28 Comm | 0.019744 | 0.019744 | 0.019744 | 0.0 | 1.25 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00097394 | 0.00097394 | 0.00097394 | 0.0 | 0.06 Other | | 0.06486 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1025360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025360 -17.839692 -17.839692 2.0763194 -0.36706495 1.7872248 4.8087983 -17.839692 0 1025400 -17.839708 -17.839708 -0.036888087 0.0065046605 -0.050541073 -0.066627848 -17.839708 0 1025500 -17.839708 -17.839708 -0.0478997 -0.038791134 -0.058161768 -0.046746199 -17.839708 0 1025600 -17.839708 -17.839708 0.0053788881 0.0026297466 0.013703355 -0.0001964369 -17.839708 0 1025700 -17.839708 -17.839708 -0.012399926 -0.022065065 -0.014813381 -0.00032133 -17.839708 0 1025800 -17.839708 -17.839708 -0.0016488225 -0.0028250287 -0.0025993326 0.00047789385 -17.839708 0 1025900 -17.839708 -17.839708 1.1483689e-05 1.5499627e-05 3.7696642e-06 1.5181776e-05 -17.839708 0 1026000 -17.839708 -17.839708 -7.2775062e-09 -1.6871918e-09 8.9208885e-09 -2.9066215e-08 -17.839708 0 1026075 -17.839708 -17.839708 6.4906383e-10 6.741622e-10 1.2363982e-09 3.6631111e-11 -17.839708 0 Loop time of 1.65654 on 1 procs for 715 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8396918639 -17.8397081362 -17.8397081362 Force two-norm initial, final = 0.0221734 9.98971e-12 Force max component initial, final = 0.0204314 5.25345e-12 Final line search alpha, max atom move = 0.5 2.62673e-12 Iterations, force evaluations = 715 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5636 | 1.5636 | 1.5636 | 0.0 | 94.39 Neigh | 0.0036569 | 0.0036569 | 0.0036569 | 0.0 | 0.22 Comm | 0.020225 | 0.020225 | 0.020225 | 0.0 | 1.22 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0010507 | 0.0010507 | 0.0010507 | 0.0 | 0.06 Other | | 0.06785 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026075 -17.839866 -17.839866 -0.27931925 0.50739067 -0.48417537 -0.86117305 -17.839866 0 1026100 -17.839866 -17.839866 -0.031614813 -0.0026078725 -0.018408059 -0.073828507 -17.839866 0 1026200 -17.839866 -17.839866 -0.041843585 -0.0144088 -0.06202598 -0.049095976 -17.839866 0 1026300 -17.839866 -17.839866 -0.0032914844 -0.0048164444 -0.0072550054 0.0021969965 -17.839866 0 1026400 -17.839866 -17.839866 -0.0084317961 0.0026346126 -0.013986546 -0.013943455 -17.839866 0 1026499 -17.839866 -17.839866 0.00029304873 0.00021280098 0.00031706409 0.00034928111 -17.839866 0 Loop time of 0.947323 on 1 procs for 424 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 = -17.8398655689 -17.8398661671 -17.8398661671 Force two-norm initial, final = 0.00477459 2.42105e-06 Force max component initial, final = 0.00365916 1.48411e-06 Final line search alpha, max atom move = 1 1.48411e-06 Iterations, force evaluations = 424 847 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89749 | 0.89749 | 0.89749 | 0.0 | 94.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011249 | 0.011249 | 0.011249 | 0.0 | 1.19 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.06 Other | | 0.03799 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1026499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026499 -17.841635 -17.841635 -2.5899235 0.76524596 -2.1531906 -6.3818259 -17.841635 0 1026500 -17.841637 -17.841637 0.81518573 1.979316 0.73986481 -0.27362359 -17.841637 0 1026600 -17.841665 -17.841665 -0.008153092 -0.059753258 -0.027025472 0.062319454 -17.841665 0 1026700 -17.841666 -17.841666 0.022699177 0.057972848 0.011082314 -0.00095763136 -17.841666 0 1026800 -17.841666 -17.841666 0.01371618 0.010967611 0.025815643 0.0043652874 -17.841666 0 1026900 -17.841666 -17.841666 0.0057023709 -0.0004056899 0.0056752581 0.011837544 -17.841666 0 1026907 -17.841666 -17.841666 -0.0007675451 -0.0012120041 -0.00021618279 -0.00087444843 -17.841666 0 Loop time of 0.928752 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8416352735 -17.8416656478 -17.8416656478 Force two-norm initial, final = 0.0292469 6.71323e-06 Force max component initial, final = 0.0271164 5.14932e-06 Final line search alpha, max atom move = 1 5.14932e-06 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87632 | 0.87632 | 0.87632 | 0.0 | 94.35 Neigh | 0.0040143 | 0.0040143 | 0.0040143 | 0.0 | 0.43 Comm | 0.011766 | 0.011766 | 0.011766 | 0.0 | 1.27 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.06 Other | | 0.03598 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1026907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026907 -17.844895 -17.844895 -4.0092602 2.3489586 -3.1259622 -11.250777 -17.844895 0 1027000 -17.844991 -17.844991 -0.0045317913 -0.0012966197 -0.015808819 0.0035100644 -17.844991 0 1027100 -17.844991 -17.844991 -0.0029196301 -0.0073703514 0.00014298568 -0.0015315245 -17.844991 0 1027200 -17.844991 -17.844991 0.0063538388 0.010704344 -0.0018308974 0.01018807 -17.844991 0 1027300 -17.844991 -17.844991 0.0079482162 0.0093008915 0.0041459227 0.010397834 -17.844991 0 1027400 -17.844991 -17.844991 -0.00072429315 -0.0013297514 -0.00048427552 -0.00035885252 -17.844991 0 1027434 -17.844991 -17.844991 0.00030952498 -0.00013323219 0.0005559134 0.00050589375 -17.844991 0 Loop time of 1.22852 on 1 procs for 527 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 = -17.8448948401 -17.8449910705 -17.8449910705 Force two-norm initial, final = 0.0513949 3.40504e-06 Force max component initial, final = 0.0478005 2.36159e-06 Final line search alpha, max atom move = 1 2.36159e-06 Iterations, force evaluations = 527 1053 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1556 | 1.1556 | 1.1556 | 0.0 | 94.06 Neigh | 0.007165 | 0.007165 | 0.007165 | 0.0 | 0.58 Comm | 0.01579 | 0.01579 | 0.01579 | 0.0 | 1.29 Output | 0.00010324 | 0.00010324 | 0.00010324 | 0.0 | 0.01 Modify | 0.0007 | 0.0007 | 0.0007 | 0.0 | 0.06 Other | | 0.0492 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 14 Dangerous builds = 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 : 1027434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027434 -17.849543 -17.849543 -5.2391066 4.0426014 -4.1709546 -15.588967 -17.849543 0 1027500 -17.849722 -17.849722 -0.032785596 0.57574186 -0.094877143 -0.5792215 -17.849722 0 1027600 -17.849728 -17.849728 0.17709026 0.3364428 -0.098630667 0.29345866 -17.849728 0 1027700 -17.849731 -17.849731 -0.11958678 -0.34283252 -0.20086261 0.1849348 -17.849731 0 1027800 -17.849732 -17.849732 -0.31858642 -0.41628844 -0.11551799 -0.42395283 -17.849732 0 1027900 -17.849732 -17.849732 -0.0017163544 -0.003013748 -0.0016292898 -0.00050602526 -17.849732 0 1028000 -17.849732 -17.849732 -0.00099250236 -0.001183325 -0.00034989044 -0.0014442917 -17.849732 0 1028071 -17.849732 -17.849732 1.6135679e-05 1.4485582e-05 1.2477702e-05 2.1443754e-05 -17.849732 0 Loop time of 1.5106 on 1 procs for 637 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8495431632 -17.8497320313 -17.8497320313 Force two-norm initial, final = 0.0717658 1.67455e-07 Force max component initial, final = 0.0662228 9.10977e-08 Final line search alpha, max atom move = 1 9.10977e-08 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4206 | 1.4206 | 1.4206 | 0.0 | 94.04 Neigh | 0.012571 | 0.012571 | 0.012571 | 0.0 | 0.83 Comm | 0.01847 | 0.01847 | 0.01847 | 0.0 | 1.22 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00074935 | 0.00074935 | 0.00074935 | 0.0 | 0.05 Other | | 0.05806 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1028071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028071 -17.855464 -17.855464 -5.8277534 5.5927232 -4.8464994 -18.229484 -17.855464 0 1028100 -17.855721 -17.855721 -0.30677813 -0.10836338 -0.72655572 -0.085415298 -17.855721 0 1028200 -17.855736 -17.855736 0.44543909 0.46137034 0.52262063 0.35232629 -17.855736 0 1028300 -17.855738 -17.855738 0.060408201 -0.1111705 0.12615937 0.16623573 -17.855738 0 1028400 -17.85574 -17.85574 0.085155678 0.071622375 0.29012288 -0.10627822 -17.85574 0 1028500 -17.855743 -17.855743 -0.012241382 -0.053451196 0.019345573 -0.0026185249 -17.855743 0 1028600 -17.855743 -17.855743 -0.0023893453 -0.00064089403 -0.0023278755 -0.0041992664 -17.855743 0 1028651 -17.855743 -17.855743 0.00073535158 -0.00019778075 0.0013238992 0.0010799363 -17.855743 0 Loop time of 1.315 on 1 procs for 580 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8554644375 -17.8557426146 -17.8557426146 Force two-norm initial, final = 0.0849484 7.80223e-06 Force max component initial, final = 0.0774259 5.62206e-06 Final line search alpha, max atom move = 1 5.62206e-06 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2379 | 1.2379 | 1.2379 | 0.0 | 94.14 Neigh | 0.0088856 | 0.0088856 | 0.0088856 | 0.0 | 0.68 Comm | 0.016414 | 0.016414 | 0.016414 | 0.0 | 1.25 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.05 Other | | 0.05101 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 19 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1028651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028651 -17.86221 -17.86221 -8.5083555 4.3658669 -7.2518193 -22.639114 -17.86221 0 1028700 -17.862584 -17.862584 0.31653133 0.14270159 0.5075309 0.2993615 -17.862584 0 1028800 -17.862602 -17.862602 -0.096737782 0.3661265 0.018323176 -0.67466302 -17.862602 0 1028900 -17.862605 -17.862605 -0.047837685 0.26477636 -0.16543544 -0.24285397 -17.862605 0 1029000 -17.862606 -17.862606 0.043399513 0.14899795 0.012649749 -0.031449162 -17.862606 0 1029100 -17.862606 -17.862606 -0.036787192 -0.032587902 -0.025968007 -0.051805668 -17.862606 0 1029200 -17.862606 -17.862606 0.0031678242 0.0045672376 0.0061168143 -0.0011805793 -17.862606 0 1029300 -17.862606 -17.862606 0.0014856169 -0.0035236151 0.00054823873 0.0074322271 -17.862606 0 1029400 -17.862606 -17.862606 0.00011987779 -0.0012506194 -0.00060205165 0.0022123045 -17.862606 0 1029488 -17.862606 -17.862606 0.00029378738 0.00025300489 0.00037388892 0.00025446833 -17.862606 0 Loop time of 1.91481 on 1 procs for 837 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8622097859 -17.8626058102 -17.8626058102 Force two-norm initial, final = 0.104151 2.2999e-06 Force max component initial, final = 0.0961354 1.58735e-06 Final line search alpha, max atom move = 1 1.58735e-06 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7954 | 1.7954 | 1.7954 | 0.0 | 93.77 Neigh | 0.015692 | 0.015692 | 0.015692 | 0.0 | 0.82 Comm | 0.025239 | 0.025239 | 0.025239 | 0.0 | 1.32 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010922 | 0.0010922 | 0.0010922 | 0.0 | 0.06 Other | | 0.07718 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029488 -17.86921 -17.86921 -7.8100674 6.7616071 -8.4093317 -21.782478 -17.86921 0 1029500 -17.869501 -17.869501 -6.8712551 -15.539552 -11.725545 6.651332 -17.869501 0 1029600 -17.869609 -17.869609 0.51553814 0.81921423 0.8290259 -0.10162571 -17.869609 0 1029700 -17.869612 -17.869612 0.1234375 0.24349188 -0.079606945 0.20642758 -17.869612 0 1029800 -17.869613 -17.869613 0.051406677 -0.190076 -0.038862511 0.38315854 -17.869613 0 1029900 -17.869615 -17.869615 -0.0065256528 -0.065780588 -0.024969395 0.071173024 -17.869615 0 1030000 -17.869615 -17.869615 -0.0033070878 -0.014572728 -0.011321241 0.015972706 -17.869615 0 1030100 -17.869615 -17.869615 0.00011952549 0.00039512236 5.3734915e-05 -9.0280817e-05 -17.869615 0 1030134 -17.869615 -17.869615 -4.745068e-05 -6.1952449e-05 -1.4698692e-05 -6.57009e-05 -17.869615 0 Loop time of 1.48959 on 1 procs for 646 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8692100752 -17.8696150899 -17.8696150899 Force two-norm initial, final = 0.10471 3.95749e-07 Force max component initial, final = 0.0924717 2.78929e-07 Final line search alpha, max atom move = 1 2.78929e-07 Iterations, force evaluations = 646 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3906 | 1.3906 | 1.3906 | 0.0 | 93.35 Neigh | 0.018359 | 0.018359 | 0.018359 | 0.0 | 1.23 Comm | 0.019448 | 0.019448 | 0.019448 | 0.0 | 1.31 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00082779 | 0.00082779 | 0.00082779 | 0.0 | 0.06 Other | | 0.06019 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 39 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030134 -17.875309 -17.875309 -7.0099815 6.9949636 -9.2909637 -18.733944 -17.875309 0 1030200 -17.875592 -17.875592 -0.16019285 -0.36251023 0.16462864 -0.28269695 -17.875592 0 1030300 -17.8756 -17.8756 0.0054144894 0.0010374172 0.0089229087 0.0062831422 -17.8756 0 1030400 -17.8756 -17.8756 0.056428079 0.088584015 0.043011003 0.037689218 -17.8756 0 1030500 -17.8756 -17.8756 0.0060259511 0.022515581 -0.013521454 0.0090837267 -17.8756 0 1030600 -17.8756 -17.8756 0.00083841959 0.00077494045 0.00090131125 0.00083900707 -17.8756 0 1030669 -17.8756 -17.8756 0.00068675983 0.0010252828 0.00075805766 0.00027693905 -17.8756 0 Loop time of 1.24499 on 1 procs for 535 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8753088077 -17.8756003097 -17.8756003097 Force two-norm initial, final = 0.0948367 5.55041e-06 Force max component initial, final = 0.0795079 4.34954e-06 Final line search alpha, max atom move = 1 4.34954e-06 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1633 | 1.1633 | 1.1633 | 0.0 | 93.44 Neigh | 0.0127 | 0.0127 | 0.0127 | 0.0 | 1.02 Comm | 0.016349 | 0.016349 | 0.016349 | 0.0 | 1.31 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00075531 | 0.00075531 | 0.00075531 | 0.0 | 0.06 Other | | 0.05179 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1030669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030669 -17.878913 -17.878913 -3.7673374 9.0213981 -9.5396008 -10.78381 -17.878913 0 1030700 -17.879008 -17.879008 -1.3062176 -1.8491161 -0.98430955 -1.0852271 -17.879008 0 1030800 -17.879014 -17.879014 -0.0054987975 -0.0089236739 -0.24857014 0.24099742 -17.879014 0 1030900 -17.879015 -17.879015 -0.07059428 -0.099335526 -0.048877067 -0.063570245 -17.879015 0 1031000 -17.879015 -17.879015 -0.0193086 -0.045775581 0.041158899 -0.053309116 -17.879015 0 1031100 -17.879016 -17.879016 0.022254732 0.025563824 0.023754054 0.017446319 -17.879016 0 1031200 -17.879016 -17.879016 -0.0035915347 0.010892163 0.01673475 -0.038401517 -17.879016 0 1031300 -17.879016 -17.879016 -0.023756606 -0.025233549 -0.028742438 -0.017293832 -17.879016 0 1031400 -17.879016 -17.879016 2.7240286e-05 -0.00028751141 0.00026613916 0.00010309311 -17.879016 0 1031500 -17.879016 -17.879016 -5.0379499e-06 1.1703392e-05 -1.382189e-05 -1.2995352e-05 -17.879016 0 1031553 -17.879016 -17.879016 -5.6416347e-06 3.2535836e-06 -9.9733222e-06 -1.0205165e-05 -17.879016 0 Loop time of 2.05236 on 1 procs for 884 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8789134044 -17.8790158396 -17.8790158396 Force two-norm initial, final = 0.0726428 6.58852e-08 Force max component initial, final = 0.045757 4.33035e-08 Final line search alpha, max atom move = 1 4.33035e-08 Iterations, force evaluations = 884 1767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9351 | 1.9351 | 1.9351 | 0.0 | 94.29 Neigh | 0.0071294 | 0.0071294 | 0.0071294 | 0.0 | 0.35 Comm | 0.024995 | 0.024995 | 0.024995 | 0.0 | 1.22 Output | 0.00019741 | 0.00019741 | 0.00019741 | 0.0 | 0.01 Modify | 0.0011966 | 0.0011966 | 0.0011966 | 0.0 | 0.06 Other | | 0.08377 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 1031553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031553 -17.87825 -17.87825 0.9732714 9.7034379 -8.9625185 2.1788948 -17.87825 0 1031600 -17.878261 -17.878261 0.0036491901 -0.015820298 0.0075823983 0.01918547 -17.878261 0 1031700 -17.878261 -17.878261 0.0068662678 0.010445882 0.0090301801 0.0011227409 -17.878261 0 1031800 -17.878261 -17.878261 0.010354811 0.020081438 0.0036058793 0.0073771148 -17.878261 0 1031900 -17.878261 -17.878261 0.00041318876 -4.1548866e-05 0.00025701475 0.0010241004 -17.878261 0 1032000 -17.878261 -17.878261 0.0005391847 0.00072812865 0.00077396056 0.00011546489 -17.878261 0 1032100 -17.878261 -17.878261 6.5496444e-05 0.00016309745 9.8934677e-05 -6.5542796e-05 -17.878261 0 1032200 -17.878261 -17.878261 -5.9136162e-07 -4.7667652e-06 4.6366624e-06 -1.6439821e-06 -17.878261 0 1032279 -17.878261 -17.878261 1.2558079e-09 3.6085617e-08 8.7865468e-09 -4.110474e-08 -17.878261 0 Loop time of 1.61718 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8782496262 -17.8782611859 -17.8782611859 Force two-norm initial, final = 0.0568274 3.63555e-09 Force max component initial, final = 0.0411681 6.51436e-10 Final line search alpha, max atom move = 0.5 3.25718e-10 Iterations, force evaluations = 726 1447 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5289 | 1.5289 | 1.5289 | 0.0 | 94.54 Neigh | 0.0017722 | 0.0017722 | 0.0017722 | 0.0 | 0.11 Comm | 0.019755 | 0.019755 | 0.019755 | 0.0 | 1.22 Output | 0.00016308 | 0.00016308 | 0.00016308 | 0.0 | 0.01 Modify | 0.0010312 | 0.0010312 | 0.0010312 | 0.0 | 0.06 Other | | 0.06554 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1032279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032279 -17.872288 -17.872288 7.729602 9.8992157 -6.5907002 19.880291 -17.872288 0 1032300 -17.872533 -17.872533 2.0064849 0.56547417 2.5168341 2.9371465 -17.872533 0 1032400 -17.872567 -17.872567 -0.10182149 0.50527812 -0.23027591 -0.58046667 -17.872567 0 1032500 -17.872569 -17.872569 0.09645393 0.13231441 0.1763643 -0.019316922 -17.872569 0 1032600 -17.872569 -17.872569 -0.028701042 -0.042143124 -0.071408928 0.027448924 -17.872569 0 1032700 -17.872569 -17.872569 -0.0036159139 -0.0085630058 0.00025942633 -0.0025441622 -17.872569 0 1032800 -17.872569 -17.872569 -0.0041300888 -0.0022805182 -0.0082541273 -0.0018556209 -17.872569 0 1032900 -17.872569 -17.872569 0.00013518915 0.00010412318 0.00058687797 -0.00028543371 -17.872569 0 1032985 -17.872569 -17.872569 -2.2074567e-06 4.5001825e-06 -7.9960413e-06 -3.1265113e-06 -17.872569 0 Loop time of 1.59294 on 1 procs for 706 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.872288049 -17.872569327 -17.872569327 Force two-norm initial, final = 0.0995572 3.45741e-07 Force max component initial, final = 0.084347 7.18673e-08 Final line search alpha, max atom move = 0.5 3.59337e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.496 | 1.496 | 1.496 | 0.0 | 93.92 Neigh | 0.011335 | 0.011335 | 0.011335 | 0.0 | 0.71 Comm | 0.019838 | 0.019838 | 0.019838 | 0.0 | 1.25 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00096512 | 0.00096512 | 0.00096512 | 0.0 | 0.06 Other | | 0.06461 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1032985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032985 -17.861622 -17.861622 13.522472 9.5602222 -5.5294335 36.536628 -17.861622 0 1033000 -17.862348 -17.862348 0.50045868 -0.27749661 0.75996903 1.0189036 -17.862348 0 1033100 -17.862524 -17.862524 -0.16880874 1.0569018 -0.88482862 -0.67849938 -17.862524 0 1033200 -17.862527 -17.862527 0.033154512 0.052326778 0.004941898 0.042194859 -17.862527 0 1033300 -17.862527 -17.862527 0.025667985 0.04048669 0.021895056 0.01462221 -17.862527 0 1033400 -17.862527 -17.862527 -0.00086525651 0.0011547462 0.0012662894 -0.0050168051 -17.862527 0 1033500 -17.862527 -17.862527 0.00022452834 -0.0022159098 0.0010728875 0.0018166072 -17.862527 0 1033600 -17.862527 -17.862527 0.00087532729 0.00092512562 0.0022299252 -0.00052906896 -17.862527 0 1033649 -17.862527 -17.862527 -0.00022212536 -0.00067824076 -5.2623753e-05 6.448842e-05 -17.862527 0 Loop time of 1.58911 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 = -17.8616220238 -17.8625274456 -17.8625274456 Force two-norm initial, final = 0.164643 3.01005e-06 Force max component initial, final = 0.15505 2.87927e-06 Final line search alpha, max atom move = 1 2.87927e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4722 | 1.4722 | 1.4722 | 0.0 | 92.64 Neigh | 0.030583 | 0.030583 | 0.030583 | 0.0 | 1.92 Comm | 0.021119 | 0.021119 | 0.021119 | 0.0 | 1.33 Output | 0.00021744 | 0.00021744 | 0.00021744 | 0.0 | 0.01 Modify | 0.00088692 | 0.00088692 | 0.00088692 | 0.0 | 0.06 Other | | 0.06414 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1033649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033649 -17.84814 -17.84814 16.14982 5.2011392 -3.8362863 47.084607 -17.84814 0 1033700 -17.84957 -17.84957 -1.3993441 -1.3399758 -0.92419937 -1.9338571 -17.84957 0 1033800 -17.84963 -17.84963 0.0032610007 0.00096332208 0.0050033568 0.0038163232 -17.84963 0 1033900 -17.849631 -17.849631 -0.0003400528 -0.030488644 0.0092607638 0.020207722 -17.849631 0 1034000 -17.849631 -17.849631 0.0056754277 0.0033171157 0.0044269131 0.0092822543 -17.849631 0 1034100 -17.849631 -17.849631 -0.0042383922 -0.00096905672 -0.0068945404 -0.0048515793 -17.849631 0 1034200 -17.849631 -17.849631 0.0042531663 0.00016615954 0.0093180597 0.0032752796 -17.849631 0 1034300 -17.849631 -17.849631 2.5836043e-05 -0.00030703667 0.00020160042 0.00018294438 -17.849631 0 1034356 -17.849631 -17.849631 7.0771521e-05 7.0880645e-05 7.0797597e-05 7.063632e-05 -17.849631 0 Loop time of 1.59426 on 1 procs for 707 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8481403554 -17.8496309686 -17.8496309686 Force two-norm initial, final = 0.205502 6.17859e-07 Force max component initial, final = 0.199889 3.01077e-07 Final line search alpha, max atom move = 0.5 1.50538e-07 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 93.12 Neigh | 0.023328 | 0.023328 | 0.023328 | 0.0 | 1.46 Comm | 0.02129 | 0.02129 | 0.02129 | 0.0 | 1.34 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00088382 | 0.00088382 | 0.00088382 | 0.0 | 0.06 Other | | 0.06404 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 51 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034356 -17.833675 -17.833675 18.927616 3.1875328 -1.4643776 55.059692 -17.833675 0 1034400 -17.835489 -17.835489 2.0484127 4.0911695 -0.44216595 2.4962346 -17.835489 0 1034500 -17.835579 -17.835579 -0.1750203 -0.35241042 -0.13979912 -0.032851341 -17.835579 0 1034600 -17.835581 -17.835581 0.1320832 0.29775942 0.084631645 0.013858524 -17.835581 0 1034700 -17.835581 -17.835581 -0.027060754 -0.11874051 0.031331247 0.0062269998 -17.835581 0 1034800 -17.835582 -17.835582 -0.099032343 -0.090541565 -0.12335144 -0.083204025 -17.835582 0 1034900 -17.835582 -17.835582 -0.0080755493 -0.019413672 0.0011342437 -0.0059472199 -17.835582 0 1035000 -17.835583 -17.835583 -0.024249687 -0.064493717 0.017052835 -0.02530818 -17.835583 0 1035100 -17.835583 -17.835583 0.028518641 0.025729532 0.075940548 -0.016114157 -17.835583 0 1035200 -17.835583 -17.835583 -0.00277554 -0.00088210864 -0.0037789081 -0.0036656033 -17.835583 0 1035300 -17.835583 -17.835583 4.1926327e-05 -7.4269148e-05 3.9877517e-05 0.00016017061 -17.835583 0 1035328 -17.835583 -17.835583 -8.0494765e-05 -8.3446238e-06 -2.524956e-05 -0.00020789011 -17.835583 0 Loop time of 2.24062 on 1 procs for 972 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.833675009 -17.8355826056 -17.8355826056 Force two-norm initial, final = 0.23847 8.91889e-07 Force max component initial, final = 0.233856 8.82894e-07 Final line search alpha, max atom move = 1 8.82894e-07 Iterations, force evaluations = 972 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0871 | 2.0871 | 2.0871 | 0.0 | 93.15 Neigh | 0.033834 | 0.033834 | 0.033834 | 0.0 | 1.51 Comm | 0.028981 | 0.028981 | 0.028981 | 0.0 | 1.29 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.01 Modify | 0.0012817 | 0.0012817 | 0.0012817 | 0.0 | 0.06 Other | | 0.08914 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 68 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035328 -17.819724 -17.819724 19.411364 2.423507 -0.84303762 56.653623 -17.819724 0 1035400 -17.82164 -17.82164 -0.25817723 -0.61584486 0.032565295 -0.19125214 -17.82164 0 1035500 -17.821687 -17.821687 -0.043534682 -0.37540685 0.094495945 0.15030686 -17.821687 0 1035600 -17.821687 -17.821687 0.0008826037 -0.0079888713 0.0010797316 0.0095569508 -17.821687 0 1035700 -17.821687 -17.821687 -0.013007611 -0.0079187974 -0.016206807 -0.014897229 -17.821687 0 1035800 -17.821687 -17.821687 0.00028247556 0.00027116787 0.00030342066 0.00027283817 -17.821687 0 1035900 -17.821687 -17.821687 -3.7823549e-06 -7.5435559e-06 -1.2929161e-05 9.1256522e-06 -17.821687 0 1035913 -17.821687 -17.821687 -4.5877072e-06 -4.4919985e-06 -1.7592074e-06 -7.5119156e-06 -17.821687 0 Loop time of 1.31073 on 1 procs for 585 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8197243265 -17.8216870737 -17.8216870737 Force two-norm initial, final = 0.245133 4.20749e-08 Force max component initial, final = 0.240761 3.19217e-08 Final line search alpha, max atom move = 1 3.19217e-08 Iterations, force evaluations = 585 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2163 | 1.2163 | 1.2163 | 0.0 | 92.80 Neigh | 0.022429 | 0.022429 | 0.022429 | 0.0 | 1.71 Comm | 0.01793 | 0.01793 | 0.01793 | 0.0 | 1.37 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 0.06 Other | | 0.05318 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 49 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035913 -17.80703 -17.80703 18.99482 1.1987539 0.49694224 55.288765 -17.80703 0 1036000 -17.808811 -17.808811 1.7344523 -2.7022435 0.33125233 7.5743481 -17.808811 0 1036100 -17.808841 -17.808841 0.050537763 0.081673578 0.045294249 0.024645461 -17.808841 0 1036200 -17.808841 -17.808841 0.0052976961 0.0067051085 0.017369513 -0.0081815333 -17.808841 0 1036300 -17.808841 -17.808841 0.022408082 0.021026005 0.03224173 0.01395651 -17.808841 0 1036400 -17.808841 -17.808841 0.00078180004 0.011940854 -0.0077005027 -0.0018949512 -17.808841 0 1036500 -17.808841 -17.808841 0.0022634386 0.0017402748 0.0015515625 0.0034984784 -17.808841 0 1036593 -17.808841 -17.808841 6.9858063e-05 0.00023094282 0.00016867735 -0.00019004598 -17.808841 0 Loop time of 1.55261 on 1 procs for 680 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8070297804 -17.8088412432 -17.8088412432 Force two-norm initial, final = 0.238956 2.40333e-06 Force max component initial, final = 0.235103 9.8272e-07 Final line search alpha, max atom move = 1 9.8272e-07 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.437 | 1.437 | 1.437 | 0.0 | 92.55 Neigh | 0.030376 | 0.030376 | 0.030376 | 0.0 | 1.96 Comm | 0.021221 | 0.021221 | 0.021221 | 0.0 | 1.37 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.05 Other | | 0.06305 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1036593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036593 -17.795982 -17.795982 15.600758 -2.1215051 -0.14694414 49.070724 -17.795982 0 1036600 -17.796983 -17.796983 2.6500412 0.91390238 0.34029662 6.6959246 -17.796983 0 1036700 -17.797425 -17.797425 0.058284357 0.25645237 -0.06414938 -0.01744992 -17.797425 0 1036800 -17.797433 -17.797433 0.018581811 0.030545865 0.0017839795 0.023415587 -17.797433 0 1036900 -17.797433 -17.797433 0.0023609681 0.0011942582 0.0024545575 0.0034340887 -17.797433 0 1037000 -17.797433 -17.797433 0.00020881525 0.00066470402 -0.00022122282 0.00018296456 -17.797433 0 1037066 -17.797433 -17.797433 2.2209389e-06 1.5743112e-06 2.7787867e-06 2.3097188e-06 -17.797433 0 Loop time of 1.12099 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 = -17.7959822201 -17.7974326954 -17.7974326954 Force two-norm initial, final = 0.212339 2.01779e-08 Force max component initial, final = 0.20879 1.1829e-08 Final line search alpha, max atom move = 1 1.1829e-08 Iterations, force evaluations = 473 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0313 | 1.0313 | 1.0313 | 0.0 | 92.00 Neigh | 0.029411 | 0.029411 | 0.029411 | 0.0 | 2.62 Comm | 0.015502 | 0.015502 | 0.015502 | 0.0 | 1.38 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00057244 | 0.00057244 | 0.00057244 | 0.0 | 0.05 Other | | 0.04406 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037066 -17.79962 -17.79962 -2.7570709 -0.64166985 0.94817077 -8.5777137 -17.79962 0 1037100 -17.799667 -17.799667 -0.28641359 0.0026292742 0.02713583 -0.88900588 -17.799667 0 1037200 -17.799671 -17.799671 -0.10288813 -0.080134855 -0.15522585 -0.073303699 -17.799671 0 1037300 -17.799672 -17.799672 -0.096898071 -0.1574805 -0.043485844 -0.089727874 -17.799672 0 1037400 -17.799672 -17.799672 -0.068600415 -0.23445359 0.026225241 0.0024271014 -17.799672 0 1037500 -17.799673 -17.799673 0.0080040729 -0.030885504 0.087178386 -0.032280663 -17.799673 0 1037600 -17.799673 -17.799673 0.014197892 0.018681273 0.011175026 0.012737378 -17.799673 0 1037700 -17.799673 -17.799673 -0.00041845801 -0.00129267 0.00076353374 -0.00072623777 -17.799673 0 1037800 -17.799673 -17.799673 0.00020145143 -0.0018672668 0.0016066264 0.00086499468 -17.799673 0 1037898 -17.799673 -17.799673 4.6045873e-05 2.9423484e-05 4.7250906e-05 6.146323e-05 -17.799673 0 Loop time of 1.89205 on 1 procs for 832 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7996203734 -17.7996725865 -17.7996725865 Force two-norm initial, final = 0.0374058 3.53543e-07 Force max component initial, final = 0.0365167 2.6166e-07 Final line search alpha, max atom move = 1 2.6166e-07 Iterations, force evaluations = 832 1663 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7836 | 1.7836 | 1.7836 | 0.0 | 94.27 Neigh | 0.0044723 | 0.0044723 | 0.0044723 | 0.0 | 0.24 Comm | 0.024 | 0.024 | 0.024 | 0.0 | 1.27 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.01 Modify | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.07 Other | | 0.0785 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1037898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037898 -17.788636 -17.788636 13.867285 -2.0720768 0.44149224 43.23244 -17.788636 0 1037900 -17.788702 -17.788702 -0.6628486 1.1971095 1.3259664 -4.5116217 -17.788702 0 1038000 -17.789759 -17.789759 -0.51969474 -0.79760816 -0.18561155 -0.57586451 -17.789759 0 1038100 -17.789767 -17.789767 -0.048769113 -0.042747486 -0.14251747 0.038957614 -17.789767 0 1038200 -17.789767 -17.789767 -0.01963517 -0.011217076 -0.012648901 -0.035039535 -17.789767 0 1038300 -17.789767 -17.789767 -0.0015541679 -0.0048950066 0.0005479624 -0.00031545941 -17.789767 0 1038400 -17.789767 -17.789767 0.00010591032 0.00023120606 -0.00011975525 0.00020628014 -17.789767 0 1038417 -17.789767 -17.789767 5.4174512e-06 0.00014944428 -0.00024001332 0.00010682139 -17.789767 0 Loop time of 1.16818 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 = -17.7886359316 -17.789767295 -17.789767295 Force two-norm initial, final = 0.187135 1.39588e-06 Force max component initial, final = 0.184028 1.02211e-06 Final line search alpha, max atom move = 1 1.02211e-06 Iterations, force evaluations = 519 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0783 | 1.0783 | 1.0783 | 0.0 | 92.30 Neigh | 0.027989 | 0.027989 | 0.027989 | 0.0 | 2.40 Comm | 0.015742 | 0.015742 | 0.015742 | 0.0 | 1.35 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.05 Other | | 0.04543 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 62 Dangerous builds = 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 : 1038417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038417 -17.780525 -17.780525 11.023192 -2.9600885 0.016538624 36.013127 -17.780525 0 1038500 -17.781347 -17.781347 -0.051053445 -0.056015075 0.11978445 -0.21692971 -17.781347 0 1038600 -17.781354 -17.781354 -0.007583802 -0.010737887 0.0021097814 -0.014123301 -17.781354 0 1038700 -17.781354 -17.781354 -0.00046982299 -0.017438528 0.0032981755 0.012730884 -17.781354 0 1038800 -17.781354 -17.781354 0.0021230001 0.0025459628 -0.0041531272 0.0079761646 -17.781354 0 1038900 -17.781354 -17.781354 8.6896404e-05 0.00022830375 -0.00018877898 0.00022116444 -17.781354 0 1038917 -17.781354 -17.781354 -9.6678794e-06 -2.2214985e-05 9.773774e-06 -1.6562427e-05 -17.781354 0 Loop time of 1.13812 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 = -17.7805250323 -17.7813540003 -17.7813540003 Force two-norm initial, final = 0.156337 2.23385e-07 Force max component initial, final = 0.153372 9.46546e-08 Final line search alpha, max atom move = 1 9.46546e-08 Iterations, force evaluations = 500 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0576 | 1.0576 | 1.0576 | 0.0 | 92.92 Neigh | 0.018162 | 0.018162 | 0.018162 | 0.0 | 1.60 Comm | 0.015473 | 0.015473 | 0.015473 | 0.0 | 1.36 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.07 Other | | 0.04604 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1038917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038917 -17.77388 -17.77388 8.9239529 -2.8855767 -0.032647279 29.690083 -17.77388 0 1039000 -17.774432 -17.774432 0.28371703 0.32549293 0.28359731 0.24206084 -17.774432 0 1039100 -17.774442 -17.774442 0.0043275986 -0.045395803 0.044112955 0.014265645 -17.774442 0 1039200 -17.774442 -17.774442 0.0091467393 0.029295024 -0.016615781 0.014760975 -17.774442 0 1039300 -17.774442 -17.774442 0.044433669 0.01324704 0.056760462 0.063293505 -17.774442 0 1039400 -17.774442 -17.774442 -0.00047196243 0.00095324258 -0.00077321927 -0.0015959106 -17.774442 0 1039500 -17.774442 -17.774442 -1.8716557e-05 -7.8386186e-05 -5.6927985e-05 7.91645e-05 -17.774442 0 1039600 -17.774442 -17.774442 1.5048131e-05 2.4641338e-05 3.1291607e-05 -1.0788553e-05 -17.774442 0 1039606 -17.774442 -17.774442 1.8610325e-05 3.6481121e-05 -1.6358356e-06 2.0985689e-05 -17.774442 0 Loop time of 1.50285 on 1 procs for 689 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7738802301 -17.7744422227 -17.7744422227 Force two-norm initial, final = 0.12909 1.79995e-07 Force max component initial, final = 0.126498 1.55493e-07 Final line search alpha, max atom move = 1 1.55493e-07 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.409 | 1.409 | 1.409 | 0.0 | 93.75 Neigh | 0.013822 | 0.013822 | 0.013822 | 0.0 | 0.92 Comm | 0.01886 | 0.01886 | 0.01886 | 0.0 | 1.25 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.01 Modify | 0.000916 | 0.000916 | 0.000916 | 0.0 | 0.06 Other | | 0.06012 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1039606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1039606 -17.768581 -17.768581 7.684073 -1.972013 0.34885697 24.675375 -17.768581 0 1039700 -17.768956 -17.768956 -1.2173792 -0.8980911 -1.996058 -0.75798849 -17.768956 0 1039800 -17.768959 -17.768959 -0.072352332 -0.0032356546 -0.11713466 -0.096686685 -17.768959 0 1039900 -17.76896 -17.76896 0.00027370609 -0.036603535 0.017382831 0.020041822 -17.76896 0 1040000 -17.76896 -17.76896 -0.00023762601 -0.0010715711 1.2457205e-06 0.00035744737 -17.76896 0 1040100 -17.76896 -17.76896 -0.0069029486 -0.0093165589 -0.0010187896 -0.010373497 -17.76896 0 1040200 -17.76896 -17.76896 0.003102182 0.0045260065 0.0028923672 0.0018881723 -17.76896 0 1040300 -17.76896 -17.76896 -7.4175891e-05 0.00016837763 -0.0006515862 0.0002606809 -17.76896 0 1040400 -17.76896 -17.76896 0.00014086747 0.00034401078 0.00037368988 -0.00029509825 -17.76896 0 1040470 -17.76896 -17.76896 1.5127666e-05 -4.9369835e-06 5.9051427e-05 -8.7314453e-06 -17.76896 0 Loop time of 1.91983 on 1 procs for 864 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 = -17.7685805872 -17.7689596236 -17.7689596236 Force two-norm initial, final = 0.107061 3.67323e-07 Force max component initial, final = 0.105169 2.51751e-07 Final line search alpha, max atom move = 1 2.51751e-07 Iterations, force evaluations = 864 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7993 | 1.7993 | 1.7993 | 0.0 | 93.72 Neigh | 0.017755 | 0.017755 | 0.017755 | 0.0 | 0.92 Comm | 0.02444 | 0.02444 | 0.02444 | 0.0 | 1.27 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.06 Other | | 0.07704 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1040470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040470 -17.764604 -17.764604 5.7681003 -1.5928344 0.26680099 18.630334 -17.764604 0 1040500 -17.764808 -17.764808 -0.15471304 1.2685674 0.98146722 -2.7141737 -17.764808 0 1040600 -17.764824 -17.764824 0.080696812 0.12103947 0.045273614 0.075777355 -17.764824 0 1040700 -17.764824 -17.764824 0.0010719498 -0.0022852964 0.014527774 -0.0090266285 -17.764824 0 1040800 -17.764824 -17.764824 -0.0025957147 -0.005819942 -0.009196407 0.0072292048 -17.764824 0 1040900 -17.764824 -17.764824 -7.5013219e-05 0.00031316875 0.00012779822 -0.00066600663 -17.764824 0 1040970 -17.764824 -17.764824 -8.739164e-05 -0.0001416086 7.271521e-05 -0.00019328153 -17.764824 0 Loop time of 1.08027 on 1 procs for 500 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7646044901 -17.7648236991 -17.7648236991 Force two-norm initial, final = 0.080877 1.07277e-06 Force max component initial, final = 0.079428 8.24033e-07 Final line search alpha, max atom move = 1 8.24033e-07 Iterations, force evaluations = 500 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0127 | 1.0127 | 1.0127 | 0.0 | 93.74 Neigh | 0.01071 | 0.01071 | 0.01071 | 0.0 | 0.99 Comm | 0.013687 | 0.013687 | 0.013687 | 0.0 | 1.27 Output | 9.8228e-05 | 9.8228e-05 | 9.8228e-05 | 0.0 | 0.01 Modify | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.05 Other | | 0.04256 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1040970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040970 -17.76187 -17.76187 3.9448084 -1.1368198 0.17800174 12.793243 -17.76187 0 1041000 -17.761967 -17.761967 0.034963065 -0.73143167 0.30825296 0.52806791 -17.761967 0 1041100 -17.761975 -17.761975 -0.0007228017 0.0059121864 -0.0048260763 -0.0032545152 -17.761975 0 1041200 -17.761975 -17.761975 0.00034806265 0.003942504 -0.0025729121 -0.00032540396 -17.761975 0 1041300 -17.761975 -17.761975 0.0001252222 -0.00043902315 0.00037692224 0.00043776751 -17.761975 0 1041325 -17.761975 -17.761975 -5.2805734e-08 -1.0383139e-06 1.3188047e-06 -4.3890798e-07 -17.761975 0 Loop time of 0.815794 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.761870391 -17.7619754005 -17.7619754005 Force two-norm initial, final = 0.055557 1.37079e-07 Force max component initial, final = 0.0545549 2.69529e-08 Final line search alpha, max atom move = 0.5 1.34764e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76112 | 0.76112 | 0.76112 | 0.0 | 93.30 Neigh | 0.0085335 | 0.0085335 | 0.0085335 | 0.0 | 1.05 Comm | 0.010874 | 0.010874 | 0.010874 | 0.0 | 1.33 Output | 9.8467e-05 | 9.8467e-05 | 9.8467e-05 | 0.0 | 0.01 Modify | 0.00053835 | 0.00053835 | 0.00053835 | 0.0 | 0.07 Other | | 0.03463 | | | 4.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1041325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041325 -17.760337 -17.760337 2.2035415 -0.63993524 0.087417405 7.1631422 -17.760337 0 1041400 -17.760369 -17.760369 0.079884956 0.16585218 0.085457018 -0.011654333 -17.760369 0 1041500 -17.76037 -17.76037 0.054583413 -0.0085586009 0.051730836 0.12057801 -17.76037 0 1041600 -17.76037 -17.76037 0.037540604 0.030488096 0.070014839 0.012118876 -17.76037 0 1041700 -17.76037 -17.76037 0.019336919 0.050267214 0.022551284 -0.014807742 -17.76037 0 1041800 -17.76037 -17.76037 0.00052949699 0.0010519708 0.00041919542 0.00011732473 -17.76037 0 1041900 -17.76037 -17.76037 0.00018904934 0.00038644877 0.0002500461 -6.9346848e-05 -17.76037 0 1042000 -17.76037 -17.76037 1.1754924e-05 2.5052598e-05 2.3566569e-05 -1.3354395e-05 -17.76037 0 1042014 -17.76037 -17.76037 2.3639765e-05 3.4068634e-05 -2.1094777e-05 5.7945437e-05 -17.76037 0 Loop time of 1.55695 on 1 procs for 689 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7603367135 -17.7603701952 -17.7603701952 Force two-norm initial, final = 0.0311097 3.08986e-07 Force max component initial, final = 0.0305511 2.4714e-07 Final line search alpha, max atom move = 1 2.4714e-07 Iterations, force evaluations = 689 1377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4688 | 1.4688 | 1.4688 | 0.0 | 94.34 Neigh | 0.0047758 | 0.0047758 | 0.0047758 | 0.0 | 0.31 Comm | 0.019126 | 0.019126 | 0.019126 | 0.0 | 1.23 Output | 0.00019574 | 0.00019574 | 0.00019574 | 0.0 | 0.01 Modify | 0.00083208 | 0.00083208 | 0.00083208 | 0.0 | 0.05 Other | | 0.0632 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042014 -17.75998 -17.75998 0.5284264 -0.13089335 -0.0023598929 1.7185325 -17.75998 0 1042100 -17.759982 -17.759982 0.022064911 0.0075782906 0.020500643 0.0381158 -17.759982 0 1042200 -17.759982 -17.759982 4.0179519e-05 0.0049408645 0.0020942881 -0.006914614 -17.759982 0 1042300 -17.759982 -17.759982 -0.0039519779 -0.0054989604 -0.0047670431 -0.0015899303 -17.759982 0 1042400 -17.759982 -17.759982 -0.00049038015 -0.0008799339 -0.0055618514 0.0049706449 -17.759982 0 1042500 -17.759982 -17.759982 -0.00014569491 0.00045316037 6.4011637e-05 -0.00095425673 -17.759982 0 1042533 -17.759982 -17.759982 0.00039993731 0.00052186098 0.00047067824 0.00020727272 -17.759982 0 Loop time of 1.13368 on 1 procs for 519 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7599797101 -17.7599816736 -17.7599816736 Force two-norm initial, final = 0.00745569 3.17141e-06 Force max component initial, final = 0.0073303 2.22602e-06 Final line search alpha, max atom move = 1 2.22602e-06 Iterations, force evaluations = 519 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0709 | 1.0709 | 1.0709 | 0.0 | 94.47 Neigh | 0.0020792 | 0.0020792 | 0.0020792 | 0.0 | 0.18 Comm | 0.013868 | 0.013868 | 0.013868 | 0.0 | 1.22 Output | 0.00010943 | 0.00010943 | 0.00010943 | 0.0 | 0.01 Modify | 0.00060534 | 0.00060534 | 0.00060534 | 0.0 | 0.05 Other | | 0.04608 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042533 -17.760794 -17.760794 -1.0972064 0.36753479 -0.0896485 -3.5695054 -17.760794 0 1042600 -17.760803 -17.760803 -0.0030181149 0.0087175896 -0.0066518494 -0.011120085 -17.760803 0 1042700 -17.760803 -17.760803 -0.0053828243 0.0050544563 -0.012455132 -0.008747797 -17.760803 0 1042752 -17.760803 -17.760803 -0.0001463366 -0.00091691667 0.00023136993 0.00024653693 -17.760803 0 Loop time of 0.504078 on 1 procs for 219 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 = -17.7607944809 -17.7608030929 -17.7608030929 Force two-norm initial, final = 0.0155259 5.22303e-06 Force max component initial, final = 0.0152259 3.91094e-06 Final line search alpha, max atom move = 1 3.91094e-06 Iterations, force evaluations = 219 436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47501 | 0.47501 | 0.47501 | 0.0 | 94.23 Neigh | 0.0020485 | 0.0020485 | 0.0020485 | 0.0 | 0.41 Comm | 0.0063787 | 0.0063787 | 0.0063787 | 0.0 | 1.27 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.06 Other | | 0.02031 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042752 -17.762795 -17.762795 -2.6913378 0.83216694 -0.17480915 -8.7313712 -17.762795 0 1042800 -17.762846 -17.762846 -0.034208367 -0.025314206 -0.048679282 -0.028631612 -17.762846 0 1042900 -17.762847 -17.762847 -0.080282891 -0.020293664 -0.12408107 -0.096473937 -17.762847 0 1043000 -17.762847 -17.762847 -0.076758507 -0.0096079654 -0.14300471 -0.07766285 -17.762847 0 1043100 -17.762847 -17.762847 -0.034818024 -0.030146165 -0.046030385 -0.02827752 -17.762847 0 1043200 -17.762848 -17.762848 -0.00031710824 -9.828198e-05 -0.0029577303 0.0021046876 -17.762848 0 1043300 -17.762848 -17.762848 3.0457728e-05 -9.1894577e-05 -0.00072147382 0.00090474158 -17.762848 0 1043400 -17.762848 -17.762848 1.3635876e-05 -4.5932259e-05 4.1186123e-05 4.5653765e-05 -17.762848 0 1043458 -17.762848 -17.762848 1.9254315e-09 -5.8669928e-09 8.56231e-09 3.0809771e-09 -17.762848 0 Loop time of 1.58906 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7627951516 -17.7628476938 -17.7628476938 Force two-norm initial, final = 0.0379458 1.17231e-08 Force max component initial, final = 0.0372422 2.44537e-09 Final line search alpha, max atom move = 0.5 1.22269e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.502 | 1.502 | 1.502 | 0.0 | 94.52 Neigh | 0.0028327 | 0.0028327 | 0.0028327 | 0.0 | 0.18 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 1.25 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.06 Other | | 0.06333 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043458 -17.766014 -17.766014 -4.2673174 1.2468564 -0.25577671 -13.793032 -17.766014 0 1043500 -17.76614 -17.76614 0.28849473 0.4718377 0.27916247 0.11448403 -17.76614 0 1043600 -17.766148 -17.766148 0.0069156001 0.020980328 0.011400308 -0.011633836 -17.766148 0 1043700 -17.766148 -17.766148 -0.077022879 -0.089613043 -0.02609944 -0.11535615 -17.766148 0 1043800 -17.766148 -17.766148 0.0010396291 0.00066452443 0.019432387 -0.016978024 -17.766148 0 1043900 -17.766148 -17.766148 -0.019186101 -0.0020274222 -0.021469406 -0.034061475 -17.766148 0 1044000 -17.766148 -17.766148 0.0052926329 0.0049846355 0.0079486624 0.0029446009 -17.766148 0 1044100 -17.766148 -17.766148 -0.00013175069 -8.9536984e-05 -0.00041038933 0.00010467425 -17.766148 0 1044165 -17.766148 -17.766148 4.9685772e-05 5.0479369e-05 5.0015276e-05 4.8562673e-05 -17.766148 0 Loop time of 1.60479 on 1 procs for 707 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7660142479 -17.7661479735 -17.7661479735 Force two-norm initial, final = 0.0599133 4.79156e-07 Force max component initial, final = 0.058825 2.15243e-07 Final line search alpha, max atom move = 0.5 1.07621e-07 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5045 | 1.5045 | 1.5045 | 0.0 | 93.75 Neigh | 0.011091 | 0.011091 | 0.011091 | 0.0 | 0.69 Comm | 0.021445 | 0.021445 | 0.021445 | 0.0 | 1.34 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.0010068 | 0.0010068 | 0.0010068 | 0.0 | 0.06 Other | | 0.06654 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15530 ave 15530 max 15530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15530 Ave neighs/atom = 133.879 Neighbor list builds = 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 : 1044165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044165 -17.770501 -17.770501 -5.8374995 1.5862259 -0.32965608 -18.769068 -17.770501 0 1044200 -17.770736 -17.770736 -0.016392438 0.08877596 0.0221517 -0.16010498 -17.770736 0 1044300 -17.770752 -17.770752 -0.13898761 -0.20010904 -0.13366984 -0.083183939 -17.770752 0 1044400 -17.770753 -17.770753 0.025058931 0.098761367 -0.031675556 0.0080909827 -17.770753 0 1044500 -17.770753 -17.770753 0.026119416 -0.040461917 0.065380458 0.053439708 -17.770753 0 1044600 -17.770754 -17.770754 0.0018380832 -0.0028859072 0.025942809 -0.017542652 -17.770754 0 1044700 -17.770754 -17.770754 -0.00098827115 -0.0014735537 0.0027568879 -0.0042481477 -17.770754 0 1044800 -17.770754 -17.770754 -0.0025932587 -6.7141338e-06 -0.003141828 -0.0046312338 -17.770754 0 1044881 -17.770754 -17.770754 5.2804894e-07 -1.0679062e-06 8.1012992e-06 -5.4492462e-06 -17.770754 0 Loop time of 1.61766 on 1 procs for 716 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7705007494 -17.7707535182 -17.7707535182 Force two-norm initial, final = 0.0814814 4.27222e-07 Force max component initial, final = 0.080032 7.92628e-08 Final line search alpha, max atom move = 0.5 3.96314e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5162 | 1.5162 | 1.5162 | 0.0 | 93.73 Neigh | 0.015065 | 0.015065 | 0.015065 | 0.0 | 0.93 Comm | 0.021058 | 0.021058 | 0.021058 | 0.0 | 1.30 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.05 Other | | 0.06433 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 32 Dangerous builds = 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 : 1044881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044881 -17.776316 -17.776316 -7.4077159 1.8250454 -0.39176292 -23.65643 -17.776316 0 1044900 -17.776658 -17.776658 3.5422069 -1.905643 6.5449116 5.9873521 -17.776658 0 1045000 -17.776726 -17.776726 0.13995215 0.33056688 -0.11195532 0.2012449 -17.776726 0 1045100 -17.776726 -17.776726 -0.033249419 -0.024817041 -0.056705313 -0.018225904 -17.776726 0 1045200 -17.776726 -17.776726 -0.0011351186 -0.00186124 0.0035862458 -0.0051303616 -17.776726 0 1045300 -17.776726 -17.776726 -0.00086756139 -3.9112683e-05 -0.0011718939 -0.0013916776 -17.776726 0 1045400 -17.776726 -17.776726 1.6071294e-07 1.3138974e-06 4.1802269e-08 -8.7356084e-07 -17.776726 0 1045496 -17.776726 -17.776726 6.8785691e-07 2.1859456e-06 -3.7501519e-06 3.6277769e-06 -17.776726 0 Loop time of 1.41759 on 1 procs for 615 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 = -17.776316072 -17.7767262711 -17.7767262711 Force two-norm initial, final = 0.10263 2.4139e-08 Force max component initial, final = 0.100846 1.59821e-08 Final line search alpha, max atom move = 1 1.59821e-08 Iterations, force evaluations = 615 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3262 | 1.3262 | 1.3262 | 0.0 | 93.55 Neigh | 0.014731 | 0.014731 | 0.014731 | 0.0 | 1.04 Comm | 0.018685 | 0.018685 | 0.018685 | 0.0 | 1.32 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.0008471 | 0.0008471 | 0.0008471 | 0.0 | 0.06 Other | | 0.05698 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1045496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045496 -17.783593 -17.783593 -8.2566604 2.8846935 -0.30328153 -27.351393 -17.783593 0 1045500 -17.783778 -17.783778 5.8248197 15.540708 27.522661 -25.58891 -17.783778 0 1045600 -17.784168 -17.784168 -0.056004278 -0.1002081 -0.10082235 0.03301762 -17.784168 0 1045700 -17.784174 -17.784174 0.013675216 0.11185485 -0.044819227 -0.026009978 -17.784174 0 1045800 -17.784174 -17.784174 -0.025963275 -0.069248341 -0.027724038 0.019082554 -17.784174 0 1045900 -17.784175 -17.784175 0.0091332553 0.024897339 -0.0083013085 0.010803735 -17.784175 0 1046000 -17.784175 -17.784175 -0.00066165336 0.0010882803 -0.00098289837 -0.0020903421 -17.784175 0 1046100 -17.784175 -17.784175 -0.0009714139 -0.0016859522 0.00029879857 -0.0015270881 -17.784175 0 1046200 -17.784175 -17.784175 0.00029768378 -0.00012169179 0.001911648 -0.00089690488 -17.784175 0 1046300 -17.784175 -17.784175 4.4575205e-06 0.0014559857 0.0015480202 -0.0029906333 -17.784175 0 1046400 -17.784175 -17.784175 -0.00065791706 -0.00082520499 -0.00083063985 -0.00031790635 -17.784175 0 1046488 -17.784175 -17.784175 0.00033525904 0.00033252886 0.00033102987 0.00034221839 -17.784175 0 Loop time of 2.27785 on 1 procs for 992 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7835932427 -17.7841749896 -17.7841749896 Force two-norm initial, final = 0.119036 2.50513e-06 Force max component initial, final = 0.11656 1.45841e-06 Final line search alpha, max atom move = 1 1.45841e-06 Iterations, force evaluations = 992 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1303 | 2.1303 | 2.1303 | 0.0 | 93.52 Neigh | 0.024689 | 0.024689 | 0.024689 | 0.0 | 1.08 Comm | 0.029951 | 0.029951 | 0.029951 | 0.0 | 1.31 Output | 0.00021291 | 0.00021291 | 0.00021291 | 0.0 | 0.01 Modify | 0.0012419 | 0.0012419 | 0.0012419 | 0.0 | 0.05 Other | | 0.09145 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1046488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046488 -17.792287 -17.792287 -10.524409 1.8255846 -0.4447936 -32.954019 -17.792287 0 1046500 -17.792958 -17.792958 -0.072484843 0.10864104 -2.7266539 2.4005583 -17.792958 0 1046600 -17.793116 -17.793116 -0.11164605 -0.1284143 -0.081858156 -0.12466571 -17.793116 0 1046700 -17.79312 -17.79312 0.0036807309 -0.0052406865 -0.023401551 0.03968443 -17.79312 0 1046800 -17.79312 -17.79312 0.01117013 -0.0525433 0.051719851 0.034333838 -17.79312 0 1046900 -17.79312 -17.79312 0.0060415894 -0.0011253102 0.0093171913 0.009932887 -17.79312 0 1047000 -17.79312 -17.79312 -7.9897964e-05 -2.0509894e-05 -8.7774402e-05 -0.00013140959 -17.79312 0 1047100 -17.79312 -17.79312 2.9421793e-05 0.00018424862 -2.5628118e-06 -9.3420432e-05 -17.79312 0 1047194 -17.79312 -17.79312 -2.3107044e-08 -3.3629337e-08 2.8857763e-08 -6.4549557e-08 -17.79312 0 Loop time of 1.62791 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7922874609 -17.7931204972 -17.7931204972 Force two-norm initial, final = 0.142729 7.66267e-09 Force max component initial, final = 0.140384 1.76209e-09 Final line search alpha, max atom move = 0.5 8.81046e-10 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5084 | 1.5084 | 1.5084 | 0.0 | 92.66 Neigh | 0.029561 | 0.029561 | 0.029561 | 0.0 | 1.82 Comm | 0.022268 | 0.022268 | 0.022268 | 0.0 | 1.37 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.06 Other | | 0.06652 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1047194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047194 -17.8025 -17.8025 -10.880864 3.3416247 -0.10856766 -35.875648 -17.8025 0 1047200 -17.803192 -17.803192 1.8447127 4.5641715 3.4040092 -2.4340425 -17.803192 0 1047300 -17.803547 -17.803547 0.049617765 0.19843046 -0.080492146 0.030914976 -17.803547 0 1047400 -17.803554 -17.803554 0.05164516 0.06046268 0.034607685 0.059865114 -17.803554 0 1047500 -17.803554 -17.803554 0.0090577802 -0.0005421955 0.004394204 0.023321332 -17.803554 0 1047600 -17.803554 -17.803554 -0.012605467 -0.011824217 -0.010219686 -0.015772497 -17.803554 0 1047700 -17.803554 -17.803554 0.002970344 0.0024432379 0.0018304576 0.0046373365 -17.803554 0 1047800 -17.803554 -17.803554 -0.00061701534 -0.00036605714 -0.00027935241 -0.0012056365 -17.803554 0 1047900 -17.803554 -17.803554 0.0038332304 0.0043413749 0.0045311945 0.0026271217 -17.803554 0 1047932 -17.803554 -17.803554 0.00056567715 0.00048674471 0.0006544188 0.00055586794 -17.803554 0 Loop time of 1.70604 on 1 procs for 738 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 = -17.8025001161 -17.8035536258 -17.8035536258 Force two-norm initial, final = 0.15588 4.23263e-06 Force max component initial, final = 0.152761 2.78525e-06 Final line search alpha, max atom move = 1 2.78525e-06 Iterations, force evaluations = 738 1473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5856 | 1.5856 | 1.5856 | 0.0 | 92.94 Neigh | 0.027442 | 0.027442 | 0.027442 | 0.0 | 1.61 Comm | 0.022816 | 0.022816 | 0.022816 | 0.0 | 1.34 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.06 Other | | 0.06898 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 59 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 : 1047932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047932 -17.814287 -17.814287 -12.663307 1.938461 -0.18830756 -39.740075 -17.814287 0 1048000 -17.815536 -17.815536 -0.74747371 -1.3792568 -0.84774627 -0.015418049 -17.815536 0 1048100 -17.815582 -17.815582 0.4521735 0.5047597 0.69735971 0.15440108 -17.815582 0 1048200 -17.815591 -17.815591 -0.002590835 -0.053202373 -0.12622236 0.17165223 -17.815591 0 1048300 -17.815591 -17.815591 0.012703937 0.012356054 0.025932671 -0.00017691411 -17.815591 0 1048400 -17.815591 -17.815591 0.020214869 0.02022888 0.014743983 0.025671745 -17.815591 0 1048500 -17.815592 -17.815592 0.0092971989 0.0097959405 -0.0031758601 0.021271516 -17.815592 0 1048600 -17.815592 -17.815592 0.0044045857 0.0025532713 0.0024764795 0.0081840064 -17.815592 0 1048700 -17.815592 -17.815592 0.0019049119 0.0021279813 0.00097298828 0.002613766 -17.815592 0 1048800 -17.815592 -17.815592 0.00015511489 0.0001541767 0.00034502835 -3.3860385e-05 -17.815592 0 1048900 -17.815592 -17.815592 2.0938864e-05 0.00010202147 2.7598697e-05 -6.6803573e-05 -17.815592 0 1048941 -17.815592 -17.815592 -0.00017939972 -0.0002673995 -6.4100907e-05 -0.00020669875 -17.815592 0 Loop time of 2.2408 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 = -17.8142872637 -17.8155915741 -17.8155915741 Force two-norm initial, final = 0.172108 1.4687e-06 Force max component initial, final = 0.169128 1.13729e-06 Final line search alpha, max atom move = 1 1.13729e-06 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0878 | 2.0878 | 2.0878 | 0.0 | 93.17 Neigh | 0.030266 | 0.030266 | 0.030266 | 0.0 | 1.35 Comm | 0.029829 | 0.029829 | 0.029829 | 0.0 | 1.33 Output | 0.00022697 | 0.00022697 | 0.00022697 | 0.0 | 0.01 Modify | 0.0013533 | 0.0013533 | 0.0013533 | 0.0 | 0.06 Other | | 0.09137 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 67 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1048941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048941 -17.827315 -17.827315 -15.140237 -1.2277948 -0.042555764 -44.150361 -17.827315 0 1049000 -17.828824 -17.828824 0.26284794 -0.57751093 0.22584034 1.1402144 -17.828824 0 1049100 -17.828846 -17.828846 0.1554507 -0.54763961 0.73913258 0.27485913 -17.828846 0 1049200 -17.828852 -17.828852 -0.0020675234 0.52823741 -0.46097452 -0.073465462 -17.828852 0 1049300 -17.828864 -17.828864 0.080052646 0.10662285 0.074515496 0.05901959 -17.828864 0 1049400 -17.828872 -17.828872 0.02240233 0.060783053 0.046740189 -0.040316252 -17.828872 0 1049500 -17.828872 -17.828872 -9.4379922e-05 0.0057547839 0.00088419832 -0.006922122 -17.828872 0 1049600 -17.828872 -17.828872 0.00010154191 0.00013784715 0.00011881166 4.796691e-05 -17.828872 0 1049647 -17.828872 -17.828872 4.8201079e-09 -1.1142323e-08 3.2338894e-08 -6.7362471e-09 -17.828872 0 Loop time of 1.64473 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8273148355 -17.8288719196 -17.8288719196 Force two-norm initial, final = 0.190812 3.67464e-08 Force max component initial, final = 0.187796 7.69383e-09 Final line search alpha, max atom move = 0.5 3.84691e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5382 | 1.5382 | 1.5382 | 0.0 | 93.52 Neigh | 0.018463 | 0.018463 | 0.018463 | 0.0 | 1.12 Comm | 0.020671 | 0.020671 | 0.020671 | 0.0 | 1.26 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.06 Other | | 0.06631 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 38 Dangerous builds = 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 : 1049647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049647 -17.841124 -17.841124 -15.539971 -2.8444314 -0.016582144 -43.758899 -17.841124 0 1049700 -17.842638 -17.842638 -2.8985423 -4.5439452 -3.4380058 -0.71367587 -17.842638 0 1049800 -17.842714 -17.842714 0.35476667 0.16178122 0.60210037 0.30041843 -17.842714 0 1049900 -17.842714 -17.842714 0.062922503 0.055508816 0.1027954 0.030463296 -17.842714 0 1050000 -17.842714 -17.842714 0.0051417204 -0.10820246 0.0014645783 0.12216304 -17.842714 0 1050100 -17.842714 -17.842714 0.0078108063 0.023571642 0.011848709 -0.011987931 -17.842714 0 1050200 -17.842714 -17.842714 0.0051553297 0.010247191 0.0094324724 -0.0042136742 -17.842714 0 1050300 -17.842714 -17.842714 6.9257164e-05 -0.00029012085 0.0001669823 0.00033091004 -17.842714 0 1050353 -17.842714 -17.842714 -8.5612508e-07 -3.0330062e-06 7.0866821e-07 -2.4403724e-07 -17.842714 0 Loop time of 1.64901 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8411244133 -17.8427143547 -17.8427143547 Force two-norm initial, final = 0.189527 3.99149e-07 Force max component initial, final = 0.186019 9.06981e-08 Final line search alpha, max atom move = 0.5 4.53491e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5334 | 1.5334 | 1.5334 | 0.0 | 92.99 Neigh | 0.02616 | 0.02616 | 0.02616 | 0.0 | 1.59 Comm | 0.021717 | 0.021717 | 0.021717 | 0.0 | 1.32 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00093579 | 0.00093579 | 0.00093579 | 0.0 | 0.06 Other | | 0.06658 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1050353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050353 -17.854566 -17.854566 -13.726599 -2.5159128 1.8382079 -40.502092 -17.854566 0 1050400 -17.85588 -17.85588 -0.32791466 -0.34006956 -0.30054926 -0.34312516 -17.85588 0 1050500 -17.855936 -17.855936 -0.94862027 -0.29817976 -0.96514324 -1.5825378 -17.855936 0 1050600 -17.855939 -17.855939 0.25834846 0.32462102 0.33684 0.11358436 -17.855939 0 1050700 -17.855941 -17.855941 0.09610757 -0.05315349 0.025938089 0.31553811 -17.855941 0 1050800 -17.855943 -17.855943 0.0041599691 0.011406913 -0.0067723875 0.0078453823 -17.855943 0 1050900 -17.855943 -17.855943 0.0035429389 0.000500322 0.0048270983 0.0053013964 -17.855943 0 1051000 -17.855943 -17.855943 0.0013810879 0.0015584299 0.0022317566 0.00035307712 -17.855943 0 1051100 -17.855943 -17.855943 -3.656148e-05 -0.00025391165 -0.00034286126 0.00048708847 -17.855943 0 1051200 -17.855943 -17.855943 -4.1256403e-07 1.4741113e-05 -6.1939949e-06 -9.7848103e-06 -17.855943 0 1051300 -17.855943 -17.855943 -5.1099414e-08 -2.2272931e-07 1.0275416e-08 5.9155655e-08 -17.855943 0 1051313 -17.855943 -17.855943 7.4945315e-08 9.3151122e-08 5.4527832e-08 7.7156992e-08 -17.855943 0 Loop time of 2.168 on 1 procs for 960 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8545659346 -17.8559429149 -17.8559429149 Force two-norm initial, final = 0.175558 6.90865e-10 Force max component initial, final = 0.172073 3.95511e-10 Final line search alpha, max atom move = 1 3.95511e-10 Iterations, force evaluations = 960 1917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.03 | 2.03 | 2.03 | 0.0 | 93.63 Neigh | 0.022034 | 0.022034 | 0.022034 | 0.0 | 1.02 Comm | 0.027303 | 0.027303 | 0.027303 | 0.0 | 1.26 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.001205 | 0.001205 | 0.001205 | 0.0 | 0.06 Other | | 0.08725 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1051313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051313 -17.865997 -17.865997 -11.845623 -5.3203495 3.2122384 -33.428758 -17.865997 0 1051400 -17.866918 -17.866918 0.26980952 0.38542969 0.42710638 -0.003107515 -17.866918 0 1051500 -17.866933 -17.866933 -0.018414138 0.022576939 -0.063934486 -0.013884866 -17.866933 0 1051600 -17.866933 -17.866933 -0.0036034154 -0.0025379415 -0.0071294033 -0.0011429013 -17.866933 0 1051700 -17.866933 -17.866933 -0.009521295 0.0089963288 -0.028759893 -0.008800321 -17.866933 0 1051800 -17.866933 -17.866933 0.00091338638 -0.0051890501 -0.045188738 0.053117947 -17.866933 0 1051900 -17.866933 -17.866933 0.010425572 -0.0068139921 0.018817184 0.019273525 -17.866933 0 1052000 -17.866933 -17.866933 -0.0086991936 -0.018304009 -0.0013571395 -0.006436432 -17.866933 0 1052100 -17.866933 -17.866933 0.002075264 0.0041781565 0.00036366796 0.0016839676 -17.866933 0 1052200 -17.866933 -17.866933 0.0013114918 -0.0019431209 0.0046645711 0.0012130252 -17.866933 0 1052300 -17.866933 -17.866933 2.6702546e-05 0.00013413141 0.00010690342 -0.00016092719 -17.866933 0 1052393 -17.866933 -17.866933 -2.7004166e-06 -1.0444927e-05 -1.2900163e-05 1.524384e-05 -17.866933 0 Loop time of 2.47234 on 1 procs for 1080 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8659971984 -17.8669331994 -17.8669331994 Force two-norm initial, final = 0.146882 1.39483e-07 Force max component initial, final = 0.141951 6.4737e-08 Final line search alpha, max atom move = 0.5 3.23685e-08 Iterations, force evaluations = 1080 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3119 | 2.3119 | 2.3119 | 0.0 | 93.51 Neigh | 0.028051 | 0.028051 | 0.028051 | 0.0 | 1.13 Comm | 0.031677 | 0.031677 | 0.031677 | 0.0 | 1.28 Output | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.02 Modify | 0.0014169 | 0.0014169 | 0.0014169 | 0.0 | 0.06 Other | | 0.09874 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052393 -17.873607 -17.873607 -7.8405037 -7.1252603 5.1767089 -21.57296 -17.873607 0 1052400 -17.873864 -17.873864 -1.9228797 -5.3627623 -4.0468226 3.6409458 -17.873864 0 1052500 -17.874009 -17.874009 0.35722307 -0.15399386 0.19535196 1.0303111 -17.874009 0 1052600 -17.874015 -17.874015 0.12572036 0.03337093 -0.076182614 0.41997276 -17.874015 0 1052700 -17.874017 -17.874017 0.16363557 0.17943789 -0.14766734 0.45913617 -17.874017 0 1052800 -17.874024 -17.874024 -0.0015343239 0.016988989 -0.014606982 -0.006984979 -17.874024 0 1052900 -17.874024 -17.874024 0.0055205421 0.018432263 -0.004768995 0.0028983583 -17.874024 0 1053000 -17.874024 -17.874024 -0.0023906695 9.3480656e-05 -0.0051421442 -0.0021233449 -17.874024 0 1053100 -17.874024 -17.874024 -0.00027206211 0.0021030528 0.0045804785 -0.0074997175 -17.874024 0 1053176 -17.874024 -17.874024 1.6626049e-05 8.2925957e-06 -1.8127488e-05 5.9713038e-05 -17.874024 0 Loop time of 1.79058 on 1 procs for 783 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.873606668 -17.8740236956 -17.8740236956 Force two-norm initial, final = 0.100465 4.65574e-07 Force max component initial, final = 0.0915697 2.53481e-07 Final line search alpha, max atom move = 0.5 1.26741e-07 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6787 | 1.6787 | 1.6787 | 0.0 | 93.75 Neigh | 0.016628 | 0.016628 | 0.016628 | 0.0 | 0.93 Comm | 0.022493 | 0.022493 | 0.022493 | 0.0 | 1.26 Output | 0.00017309 | 0.00017309 | 0.00017309 | 0.0 | 0.01 Modify | 0.0010421 | 0.0010421 | 0.0010421 | 0.0 | 0.06 Other | | 0.07151 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1053176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053176 -17.876172 -17.876172 -2.5787826 -8.410333 7.2662088 -6.5922235 -17.876172 0 1053200 -17.876208 -17.876208 0.22139008 0.20164676 0.027878592 0.43464488 -17.876208 0 1053300 -17.876211 -17.876211 -0.13317484 -0.02593156 -0.14623464 -0.22735834 -17.876211 0 1053400 -17.876211 -17.876211 -0.03672717 -0.047722899 -0.011132825 -0.051325785 -17.876211 0 1053500 -17.876211 -17.876211 -0.051078225 -0.027909646 -0.1055062 -0.01981883 -17.876211 0 1053600 -17.876211 -17.876211 0.026246569 0.010422886 0.061004722 0.0073120974 -17.876211 0 1053700 -17.876211 -17.876211 0.00017974605 0.0031795256 -0.00016628957 -0.0024739979 -17.876211 0 1053745 -17.876211 -17.876211 -0.00023264007 -0.00016226767 -4.2867267e-06 -0.0005313658 -17.876211 0 Loop time of 1.30438 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8761718905 -17.876211237 -17.876211237 Force two-norm initial, final = 0.0551027 2.37571e-06 Force max component initial, final = 0.0356887 2.25485e-06 Final line search alpha, max atom move = 1 2.25485e-06 Iterations, force evaluations = 569 1137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2282 | 1.2282 | 1.2282 | 0.0 | 94.16 Neigh | 0.0043461 | 0.0043461 | 0.0043461 | 0.0 | 0.33 Comm | 0.016825 | 0.016825 | 0.016825 | 0.0 | 1.29 Output | 0.00022483 | 0.00022483 | 0.00022483 | 0.0 | 0.02 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.06 Other | | 0.05399 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1053745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053745 -17.873753 -17.873753 2.7465536 -8.8135962 8.8254013 8.2278556 -17.873753 0 1053800 -17.873809 -17.873809 0.016342438 0.054177166 -0.73094012 0.72579027 -17.873809 0 1053900 -17.873811 -17.873811 -0.086137288 -0.042888298 -0.12366691 -0.091856655 -17.873811 0 1054000 -17.873811 -17.873811 -0.020258261 0.022602636 -0.030280422 -0.053096997 -17.873811 0 1054100 -17.873811 -17.873811 0.011522689 0.017852603 0.0099189525 0.0067965117 -17.873811 0 1054200 -17.873811 -17.873811 -0.00090774572 -0.019887708 -0.019558198 0.036722669 -17.873811 0 1054300 -17.873811 -17.873811 -0.0042593559 -0.0036491328 -0.0026227583 -0.0065061767 -17.873811 0 1054400 -17.873811 -17.873811 8.8486538e-05 0.0014714878 0.0011044942 -0.0023105224 -17.873811 0 1054499 -17.873811 -17.873811 -3.4685161e-05 3.7066148e-05 2.8234461e-05 -0.00016935609 -17.873811 0 Loop time of 1.76409 on 1 procs for 754 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 = -17.8737525668 -17.8738111959 -17.8738111959 Force two-norm initial, final = 0.0637656 1.23483e-06 Force max component initial, final = 0.0374471 7.18572e-07 Final line search alpha, max atom move = 1 7.18572e-07 Iterations, force evaluations = 754 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6638 | 1.6638 | 1.6638 | 0.0 | 94.31 Neigh | 0.0061443 | 0.0061443 | 0.0061443 | 0.0 | 0.35 Comm | 0.021594 | 0.021594 | 0.021594 | 0.0 | 1.22 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.0010123 | 0.0010123 | 0.0010123 | 0.0 | 0.06 Other | | 0.07142 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 12 Dangerous builds = 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 : 1054499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1054499 -17.867922 -17.867922 7.1337949 -7.4668424 9.4607773 19.40745 -17.867922 0 1054500 -17.867939 -17.867939 -5.0544578 -7.8891266 -3.2310046 -4.0432421 -17.867939 0 1054600 -17.868199 -17.868199 -0.032842741 -0.18298835 0.087553937 -0.003093812 -17.868199 0 1054700 -17.8682 -17.8682 0.11154907 -0.022670373 0.24939185 0.10792573 -17.8682 0 1054800 -17.8682 -17.8682 -0.032840005 -0.018640884 -0.047970637 -0.031908493 -17.8682 0 1054900 -17.868201 -17.868201 -0.029429309 -0.034891957 -0.024395136 -0.029000833 -17.868201 0 1055000 -17.868201 -17.868201 -0.002063785 0.0017366233 -0.00071671898 -0.0072112592 -17.868201 0 1055100 -17.868201 -17.868201 1.4855961e-05 0.00064402845 0.00030236566 -0.00090182623 -17.868201 0 1055200 -17.868201 -17.868201 -2.5338688e-05 -0.00033875207 0.00089285057 -0.00063011456 -17.868201 0 1055300 -17.868201 -17.868201 -0.00092197655 -0.00089135286 -0.00090288173 -0.00097169507 -17.868201 0 1055400 -17.868201 -17.868201 -0.00068410799 -0.0013894309 0.00057497523 -0.0012378683 -17.868201 0 1055450 -17.868201 -17.868201 3.2459212e-05 2.4266403e-06 4.8628914e-05 4.6322081e-05 -17.868201 0 Loop time of 2.19123 on 1 procs for 951 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8679223436 -17.8682005533 -17.8682005533 Force two-norm initial, final = 0.0982542 3.42906e-07 Force max component initial, final = 0.0823546 2.06366e-07 Final line search alpha, max atom move = 1 2.06366e-07 Iterations, force evaluations = 951 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0607 | 2.0607 | 2.0607 | 0.0 | 94.04 Neigh | 0.012068 | 0.012068 | 0.012068 | 0.0 | 0.55 Comm | 0.027436 | 0.027436 | 0.027436 | 0.0 | 1.25 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.01 Modify | 0.0012615 | 0.0012615 | 0.0012615 | 0.0 | 0.06 Other | | 0.08958 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1055450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055450 -17.86057 -17.86057 9.2546229 -7.642289 9.1538783 26.25228 -17.86057 0 1055500 -17.861035 -17.861035 -0.33132104 -0.33193117 0.037494854 -0.6995268 -17.861035 0 1055600 -17.861059 -17.861059 0.029629164 0.054784523 0.020450887 0.013652082 -17.861059 0 1055700 -17.86106 -17.86106 0.013073455 0.048087187 -0.043264637 0.034397815 -17.86106 0 1055800 -17.86106 -17.86106 0.0066431378 -0.00023416452 0.023863038 -0.0036994599 -17.86106 0 1055900 -17.86106 -17.86106 -0.0032685957 -0.022958564 0.011736187 0.0014165898 -17.86106 0 1056000 -17.86106 -17.86106 -0.0036332883 -0.011054061 0.005856132 -0.005701936 -17.86106 0 1056100 -17.86106 -17.86106 -0.0031783388 -0.0039048889 0.00076324449 -0.0063933719 -17.86106 0 1056200 -17.86106 -17.86106 -0.0054165573 -0.010684707 0.00029749153 -0.005862456 -17.86106 0 1056300 -17.86106 -17.86106 0.00055987523 -0.002464677 0.003809599 0.00033470368 -17.86106 0 1056400 -17.86106 -17.86106 0.0027260259 0.0026461014 0.0028686823 0.0026632939 -17.86106 0 1056500 -17.86106 -17.86106 0.00024623378 0.00073841419 -0.00028559586 0.00028588301 -17.86106 0 1056600 -17.86106 -17.86106 1.0293382e-05 9.1183642e-06 4.4275395e-05 -2.2513613e-05 -17.86106 0 1056689 -17.86106 -17.86106 -1.8844979e-06 -2.79271e-07 -2.3584619e-06 -3.0157607e-06 -17.86106 0 Loop time of 2.78071 on 1 procs for 1239 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8605696816 -17.8610595598 -17.8610595598 Force two-norm initial, final = 0.124097 4.3769e-08 Force max component initial, final = 0.111423 1.27989e-08 Final line search alpha, max atom move = 1 1.27989e-08 Iterations, force evaluations = 1239 2473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6155 | 2.6155 | 2.6155 | 0.0 | 94.06 Neigh | 0.016087 | 0.016087 | 0.016087 | 0.0 | 0.58 Comm | 0.034806 | 0.034806 | 0.034806 | 0.0 | 1.25 Output | 0.00025034 | 0.00025034 | 0.00025034 | 0.0 | 0.01 Modify | 0.0016944 | 0.0016944 | 0.0016944 | 0.0 | 0.06 Other | | 0.1124 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1056689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056689 -17.853134 -17.853134 9.3065365 -6.4876322 8.1460055 26.261236 -17.853134 0 1056700 -17.853481 -17.853481 -7.8261401 -15.912844 -8.5234502 0.95787424 -17.853481 0 1056800 -17.853606 -17.853606 -0.074621555 0.4701185 0.53217227 -1.2261554 -17.853606 0 1056900 -17.853613 -17.853613 -0.014750256 0.046901116 -0.070895867 -0.020256016 -17.853613 0 1057000 -17.853613 -17.853613 -0.037715225 -0.027107407 -0.1219925 0.035954227 -17.853613 0 1057100 -17.853614 -17.853614 -0.032696009 -0.043480693 0.096930844 -0.15153818 -17.853614 0 1057200 -17.853614 -17.853614 -0.0016096157 -0.00059318394 -0.0051554272 0.00091976385 -17.853614 0 1057300 -17.853614 -17.853614 -3.4695065e-05 -6.3643356e-05 -3.6439598e-05 -4.0022414e-06 -17.853614 0 1057395 -17.853614 -17.853614 -2.5644549e-08 -1.9944978e-08 -3.0559376e-07 2.4860509e-07 -17.853614 0 Loop time of 1.58577 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8531342261 -17.853613588 -17.853613588 Force two-norm initial, final = 0.121819 8.3992e-08 Force max component initial, final = 0.111494 2.17311e-08 Final line search alpha, max atom move = 0.5 1.08656e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4887 | 1.4887 | 1.4887 | 0.0 | 93.88 Neigh | 0.011574 | 0.011574 | 0.011574 | 0.0 | 0.73 Comm | 0.020121 | 0.020121 | 0.020121 | 0.0 | 1.27 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.01 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.06 Other | | 0.06418 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1057395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057395 -17.846315 -17.846315 8.6320768 -5.2979438 6.8504143 24.34376 -17.846315 0 1057400 -17.846511 -17.846511 -33.192579 -47.113747 -38.376981 -14.087007 -17.846511 0 1057500 -17.846714 -17.846714 0.2614423 -0.3627834 1.6297736 -0.48266331 -17.846714 0 1057600 -17.846722 -17.846722 0.15918962 0.2211036 0.5196147 -0.26314944 -17.846722 0 1057700 -17.846723 -17.846723 0.073883752 0.039784741 0.20390015 -0.022033634 -17.846723 0 1057800 -17.846723 -17.846723 -0.056036029 0.083949318 -0.17293269 -0.079124711 -17.846723 0 1057900 -17.846723 -17.846723 -0.0040849601 -0.0040602935 -0.0079999383 -0.00019464842 -17.846723 0 1058000 -17.846723 -17.846723 -0.0019113552 -0.0022720553 0.00055503726 -0.0040170475 -17.846723 0 1058100 -17.846723 -17.846723 -2.531205e-07 3.0959312e-06 -9.9715148e-07 -2.8581413e-06 -17.846723 0 1058101 -17.846723 -17.846723 -2.531205e-07 3.0959312e-06 -9.9715148e-07 -2.8581413e-06 -17.846723 0 Loop time of 1.56702 on 1 procs for 706 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8463154247 -17.8467232173 -17.8467232173 Force two-norm initial, final = 0.111462 4.56123e-07 Force max component initial, final = 0.103383 1.07729e-07 Final line search alpha, max atom move = 0.5 5.38646e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4703 | 1.4703 | 1.4703 | 0.0 | 93.83 Neigh | 0.012187 | 0.012187 | 0.012187 | 0.0 | 0.78 Comm | 0.019999 | 0.019999 | 0.019999 | 0.0 | 1.28 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00097752 | 0.00097752 | 0.00097752 | 0.0 | 0.06 Other | | 0.06335 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 26 Dangerous builds = 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 : 1058101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058101 -17.840624 -17.840624 6.8851508 -4.7565625 5.0591085 20.352907 -17.840624 0 1058200 -17.840905 -17.840905 -0.17529583 -0.65632905 0.043575209 0.086866332 -17.840905 0 1058300 -17.840908 -17.840908 -0.092095558 -0.174364 -0.0060084816 -0.095914193 -17.840908 0 1058400 -17.840908 -17.840908 -0.042573121 -0.0064970351 0.0059608401 -0.12718317 -17.840908 0 1058500 -17.840908 -17.840908 -0.011778805 -0.011017322 -0.031751547 0.0074324552 -17.840908 0 1058600 -17.840908 -17.840908 -0.012150656 -0.021797134 -0.017272277 0.002617443 -17.840908 0 1058700 -17.840908 -17.840908 -0.0043422515 -0.0081010164 -0.0030736902 -0.0018520478 -17.840908 0 1058800 -17.840908 -17.840908 -0.00063950115 -0.00094943345 -0.00024681724 -0.00072225276 -17.840908 0 1058900 -17.840908 -17.840908 3.1932498e-06 1.5321917e-06 4.0958219e-06 3.9517357e-06 -17.840908 0 1059000 -17.840908 -17.840908 3.2506743e-05 2.728464e-07 6.8427573e-05 2.8819809e-05 -17.840908 0 1059100 -17.840908 -17.840908 3.402831e-07 4.949571e-07 1.4258541e-07 3.8330679e-07 -17.840908 0 1059158 -17.840908 -17.840908 1.7515592e-10 6.4364603e-09 4.2798203e-09 -1.0190813e-08 -17.840908 0 Loop time of 2.35713 on 1 procs for 1057 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8406237244 -17.8409084744 -17.8409084744 Force two-norm initial, final = 0.0927816 1.54331e-09 Force max component initial, final = 0.0864574 2.93746e-10 Final line search alpha, max atom move = 0.5 1.46873e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2266 | 2.2266 | 2.2266 | 0.0 | 94.46 Neigh | 0.0060291 | 0.0060291 | 0.0060291 | 0.0 | 0.26 Comm | 0.028527 | 0.028527 | 0.028527 | 0.0 | 1.21 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.01 Modify | 0.0014014 | 0.0014014 | 0.0014014 | 0.0 | 0.06 Other | | 0.09433 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1059158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059158 -17.836293 -17.836293 5.1449918 -3.1508462 3.1275422 15.458279 -17.836293 0 1059200 -17.836447 -17.836447 0.98274605 1.2905105 0.45490003 1.2028276 -17.836447 0 1059300 -17.836454 -17.836454 -0.1804646 -0.46966307 0.041630996 -0.11336174 -17.836454 0 1059400 -17.836456 -17.836456 -0.21645743 -0.17684769 -0.33970062 -0.13282399 -17.836456 0 1059500 -17.836457 -17.836457 0.07216286 0.25763333 -0.041771874 0.00062712025 -17.836457 0 1059600 -17.836457 -17.836457 0.0013214164 0.0009958992 5.7589406e-05 0.0029107606 -17.836457 0 1059700 -17.836457 -17.836457 0.00084413615 0.00063910415 0.0010764204 0.00081688386 -17.836457 0 1059800 -17.836457 -17.836457 0.00054622858 0.0010119186 0.00052705863 9.9708552e-05 -17.836457 0 1059861 -17.836457 -17.836457 -5.1516676e-06 -2.1527806e-05 -6.3234553e-06 1.2396259e-05 -17.836457 0 Loop time of 1.60063 on 1 procs for 703 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8362927609 -17.8364574855 -17.8364574855 Force two-norm initial, final = 0.0694208 1.12282e-07 Force max component initial, final = 0.0656799 9.14876e-08 Final line search alpha, max atom move = 1 9.14876e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5014 | 1.5014 | 1.5014 | 0.0 | 93.80 Neigh | 0.012145 | 0.012145 | 0.012145 | 0.0 | 0.76 Comm | 0.020629 | 0.020629 | 0.020629 | 0.0 | 1.29 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.0009675 | 0.0009675 | 0.0009675 | 0.0 | 0.06 Other | | 0.06536 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1059861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059861 -17.833433 -17.833433 3.9881246 -1.3664568 2.9840755 10.346755 -17.833433 0 1059900 -17.833503 -17.833503 1.7774368 2.1152264 0.7973663 2.4197176 -17.833503 0 1060000 -17.833507 -17.833507 -0.0033437644 -0.0012515827 -0.0031905304 -0.0055891803 -17.833507 0 1060100 -17.833507 -17.833507 0.0013228224 0.0012617488 0.00076535813 0.0019413603 -17.833507 0 1060200 -17.833507 -17.833507 -0.00020849992 -0.00011219274 -0.00023676374 -0.00027654328 -17.833507 0 1060216 -17.833507 -17.833507 5.1475202e-07 5.5919903e-06 -4.1081973e-06 6.0463119e-08 -17.833507 0 Loop time of 0.774944 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8334325831 -17.8335068458 -17.8335068458 Force two-norm initial, final = 0.0468379 2.56573e-07 Force max component initial, final = 0.0439693 5.08722e-08 Final line search alpha, max atom move = 0.5 2.54361e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72989 | 0.72989 | 0.72989 | 0.0 | 94.19 Neigh | 0.004184 | 0.004184 | 0.004184 | 0.0 | 0.54 Comm | 0.0095296 | 0.0095296 | 0.0095296 | 0.0 | 1.23 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.05 Other | | 0.03089 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 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 : 1060216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060216 -17.832085 -17.832085 2.4040633 -0.068895711 1.5939139 5.6871716 -17.832085 0 1060300 -17.832103 -17.832103 -0.32208711 -0.31536669 -0.16082325 -0.4900714 -17.832103 0 1060400 -17.832104 -17.832104 -0.00082168818 -0.005125555 -0.00061103335 0.0032715238 -17.832104 0 1060500 -17.832104 -17.832104 0.00043510917 0.00071854867 -0.0017530542 0.002339833 -17.832104 0 1060600 -17.832104 -17.832104 2.123252e-05 9.2851832e-05 0.00011971501 -0.00014886928 -17.832104 0 1060643 -17.832104 -17.832104 -0.00017680635 -0.00025055793 -0.00022405153 -5.5809596e-05 -17.832104 0 Loop time of 0.955564 on 1 procs for 427 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 = -17.8320851413 -17.8321040193 -17.8321040193 Force two-norm initial, final = 0.0253923 1.51301e-06 Force max component initial, final = 0.0241712 1.06499e-06 Final line search alpha, max atom move = 1 1.06499e-06 Iterations, force evaluations = 427 853 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89971 | 0.89971 | 0.89971 | 0.0 | 94.16 Neigh | 0.0034313 | 0.0034313 | 0.0034313 | 0.0 | 0.36 Comm | 0.012226 | 0.012226 | 0.012226 | 0.0 | 1.28 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.07 Other | | 0.03945 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060643 -17.832341 -17.832341 -1.078642 -0.28342585 -0.9153352 -2.0371649 -17.832341 0 1060700 -17.832342 -17.832342 0.00096106986 0.018406126 0.032730808 -0.048253724 -17.832342 0 1060800 -17.832342 -17.832342 0.014852198 0.014636128 0.031216224 -0.0012957585 -17.832342 0 1060900 -17.832342 -17.832342 0.020117448 0.0055439069 0.026737439 0.028070998 -17.832342 0 1061000 -17.832342 -17.832342 -5.6408176e-05 -0.0010175357 0.0022208181 -0.001372507 -17.832342 0 1061100 -17.832342 -17.832342 0.0017324408 0.004749867 0.0050470774 -0.0045996219 -17.832342 0 1061200 -17.832342 -17.832342 6.8738693e-05 -9.9709392e-05 -4.4638572e-05 0.00035056404 -17.832342 0 1061300 -17.832342 -17.832342 -4.4850854e-05 -3.7634508e-05 -5.4517574e-05 -4.2400479e-05 -17.832342 0 1061400 -17.832342 -17.832342 4.9607984e-07 -1.3012046e-06 9.3121547e-07 1.8582287e-06 -17.832342 0 1061500 -17.832342 -17.832342 1.0830062e-06 7.7114006e-07 1.737214e-06 7.4066464e-07 -17.832342 0 1061600 -17.832342 -17.832342 -4.5221046e-09 -6.1236539e-09 -3.7576483e-09 -3.6850115e-09 -17.832342 0 1061639 -17.832342 -17.832342 -7.5490888e-11 8.153266e-11 -1.0176937e-10 -2.0623595e-10 -17.832342 0 Loop time of 2.25914 on 1 procs for 996 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 = -17.8323405533 -17.832342388 -17.832342388 Force two-norm initial, final = 0.00962314 1.60066e-12 Force max component initial, final = 0.00865889 8.7659e-13 Final line search alpha, max atom move = 1 8.7659e-13 Iterations, force evaluations = 996 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1363 | 2.1363 | 2.1363 | 0.0 | 94.56 Neigh | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.03 Comm | 0.027478 | 0.027478 | 0.027478 | 0.0 | 1.22 Output | 0.00023127 | 0.00023127 | 0.00023127 | 0.0 | 0.01 Modify | 0.0013225 | 0.0013225 | 0.0013225 | 0.0 | 0.06 Other | | 0.09306 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1061639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061639 -17.834085 -17.834085 -2.205662 1.2121768 -1.474853 -6.3543099 -17.834085 0 1061700 -17.834115 -17.834115 -0.061834969 0.010490604 -0.073955454 -0.12204006 -17.834115 0 1061800 -17.834115 -17.834115 0.010858909 -0.024914947 0.016784027 0.040707648 -17.834115 0 1061900 -17.834115 -17.834115 0.0040131356 -0.00043015912 0.0055090595 0.0069605065 -17.834115 0 1061993 -17.834115 -17.834115 -1.1640296e-06 -9.678217e-07 -1.1925782e-06 -1.3316889e-06 -17.834115 0 Loop time of 0.852676 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 = -17.8340854257 -17.8341151824 -17.8341151824 Force two-norm initial, final = 0.0286429 5.3053e-08 Force max component initial, final = 0.0270078 1.16788e-08 Final line search alpha, max atom move = 1 1.16788e-08 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80038 | 0.80038 | 0.80038 | 0.0 | 93.87 Neigh | 0.0052955 | 0.0052955 | 0.0052955 | 0.0 | 0.62 Comm | 0.011295 | 0.011295 | 0.011295 | 0.0 | 1.32 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.06 Other | | 0.03511 | | | 4.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1061993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061993 -17.837324 -17.837324 -3.9984957 1.8411424 -2.4064642 -11.430165 -17.837324 0 1062000 -17.837389 -17.837389 -1.0425574 -1.5765879 -1.794994 0.24390968 -17.837389 0 1062100 -17.837422 -17.837422 -0.11106153 -0.25482648 -0.044703295 -0.033654813 -17.837422 0 1062200 -17.837422 -17.837422 0.013133532 0.018479815 -0.0032493597 0.024170141 -17.837422 0 1062300 -17.837422 -17.837422 0.0062899488 0.019880756 0.010421027 -0.011431936 -17.837422 0 1062400 -17.837422 -17.837422 0.020709638 0.037072561 0.018048607 0.0070077459 -17.837422 0 1062500 -17.837422 -17.837422 -0.009111622 -0.0065447507 -0.011751961 -0.0090381542 -17.837422 0 1062600 -17.837422 -17.837422 0.0015710709 0.0014976019 0.00016900574 0.0030466052 -17.837422 0 1062700 -17.837422 -17.837422 -8.9839746e-05 -0.0023065404 -0.0024513248 0.004488346 -17.837422 0 1062735 -17.837422 -17.837422 0.0010972098 0.0010509469 0.0013321312 0.00090855117 -17.837422 0 Loop time of 1.70422 on 1 procs for 742 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8373238911 -17.8374219946 -17.8374219946 Force two-norm initial, final = 0.0510626 8.4798e-06 Force max component initial, final = 0.0485781 5.6608e-06 Final line search alpha, max atom move = 1 5.6608e-06 Iterations, force evaluations = 742 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.605 | 1.605 | 1.605 | 0.0 | 94.18 Neigh | 0.0077269 | 0.0077269 | 0.0077269 | 0.0 | 0.45 Comm | 0.021708 | 0.021708 | 0.021708 | 0.0 | 1.27 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.06 Other | | 0.06865 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062735 -17.841978 -17.841978 -5.2522517 3.794162 -3.6539738 -15.896943 -17.841978 0 1062800 -17.842168 -17.842168 0.1160521 0.11764712 0.11495298 0.11555622 -17.842168 0 1062900 -17.842171 -17.842171 0.13405292 0.31217515 0.29510549 -0.20512189 -17.842171 0 1063000 -17.842172 -17.842172 -0.0062949767 -0.028501787 -0.024742838 0.034359695 -17.842172 0 1063100 -17.842172 -17.842172 -0.0012285126 0.0031079326 0.020750081 -0.027543552 -17.842172 0 1063200 -17.842172 -17.842172 -0.031889872 0.0094265259 -0.014404038 -0.090692102 -17.842172 0 1063264 -17.842172 -17.842172 -9.4945753e-05 -1.647505e-05 0.00065239254 -0.00092075475 -17.842172 0 Loop time of 1.21968 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 = -17.8419777751 -17.8421717722 -17.8421717722 Force two-norm initial, final = 0.0722755 6.5395e-06 Force max component initial, final = 0.0675524 3.91279e-06 Final line search alpha, max atom move = 1 3.91279e-06 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1435 | 1.1435 | 1.1435 | 0.0 | 93.76 Neigh | 0.011689 | 0.011689 | 0.011689 | 0.0 | 0.96 Comm | 0.015806 | 0.015806 | 0.015806 | 0.0 | 1.30 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.05 Other | | 0.0479 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 27 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063264 -17.847951 -17.847951 -6.2761634 5.0197381 -4.9567195 -18.891509 -17.847951 0 1063300 -17.848216 -17.848216 -0.28916547 0.12345538 0.18968903 -1.1806408 -17.848216 0 1063400 -17.848245 -17.848245 -0.081470041 -0.19986416 0.16227648 -0.20682244 -17.848245 0 1063500 -17.848246 -17.848246 -0.069414086 -0.1127804 -0.027039975 -0.068421882 -17.848246 0 1063600 -17.848246 -17.848246 0.0029534455 -0.0015071735 0.0080929111 0.0022745988 -17.848246 0 1063700 -17.848246 -17.848246 -0.0034007913 -0.0034384009 -0.0055646207 -0.0011993524 -17.848246 0 1063800 -17.848246 -17.848246 7.9579508e-05 -0.00096131724 2.0582124e-06 0.0011979975 -17.848246 0 1063900 -17.848246 -17.848246 0.00018720991 8.9126065e-05 -3.586015e-05 0.00050836382 -17.848246 0 1064000 -17.848246 -17.848246 0.00029327866 0.00018398722 0.00030919109 0.00038665768 -17.848246 0 1064100 -17.848246 -17.848246 3.9086177e-05 0.00031552672 -0.00016233064 -3.5937546e-05 -17.848246 0 1064200 -17.848246 -17.848246 3.2706224e-05 -8.6462249e-05 0.00014920935 3.5371572e-05 -17.848246 0 1064300 -17.848246 -17.848246 0.000239483 0.00035523573 0.00012147983 0.00024173342 -17.848246 0 1064354 -17.848246 -17.848246 0.00056445598 0.00042166483 0.00043597115 0.00083573197 -17.848246 0 Loop time of 2.43293 on 1 procs for 1090 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 = -17.8479511107 -17.848245831 -17.848245831 Force two-norm initial, final = 0.0870994 4.39078e-06 Force max component initial, final = 0.0802626 3.55085e-06 Final line search alpha, max atom move = 1 3.55085e-06 Iterations, force evaluations = 1090 2173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2884 | 2.2884 | 2.2884 | 0.0 | 94.06 Neigh | 0.014226 | 0.014226 | 0.014226 | 0.0 | 0.58 Comm | 0.031279 | 0.031279 | 0.031279 | 0.0 | 1.29 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.01 Modify | 0.0013554 | 0.0013554 | 0.0013554 | 0.0 | 0.06 Other | | 0.09739 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1064354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064354 -17.854843 -17.854843 -8.7019125 3.856344 -6.3888207 -23.573261 -17.854843 0 1064400 -17.855241 -17.855241 -3.1386634 -6.9409641 -1.9969954 -0.47803063 -17.855241 0 1064500 -17.855266 -17.855266 -0.11906684 -0.10302076 -0.28858944 0.034409676 -17.855266 0 1064600 -17.855268 -17.855268 0.021939537 -0.0027530708 -0.003095083 0.071666765 -17.855268 0 1064700 -17.855268 -17.855268 -0.030748738 -0.025784954 -0.03879619 -0.027665069 -17.855268 0 1064800 -17.855268 -17.855268 0.021714433 0.021622748 0.025302664 0.018217887 -17.855268 0 1064900 -17.855268 -17.855268 -0.0047204071 -0.010194643 -0.0070892524 0.0031226741 -17.855268 0 1065000 -17.855268 -17.855268 0.0019926456 0.01132678 0.011664252 -0.017013094 -17.855268 0 1065100 -17.855268 -17.855268 -0.0029095285 -0.0031921858 -0.0011613739 -0.0043750257 -17.855268 0 1065103 -17.855268 -17.855268 0.00050163415 0.00074805975 6.0396075e-05 0.00069644663 -17.855268 0 Loop time of 1.68528 on 1 procs for 749 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8548427128 -17.8552680196 -17.8552680196 Force two-norm initial, final = 0.106612 5.3269e-06 Force max component initial, final = 0.100131 3.17628e-06 Final line search alpha, max atom move = 1 3.17628e-06 Iterations, force evaluations = 749 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.577 | 1.577 | 1.577 | 0.0 | 93.58 Neigh | 0.01466 | 0.01466 | 0.01466 | 0.0 | 0.87 Comm | 0.023424 | 0.023424 | 0.023424 | 0.0 | 1.39 Output | 0.00018358 | 0.00018358 | 0.00018358 | 0.0 | 0.01 Modify | 0.0010703 | 0.0010703 | 0.0010703 | 0.0 | 0.06 Other | | 0.06892 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 32 Dangerous builds = 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 : 1065103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065103 -17.862224 -17.862224 -8.2486816 6.0532487 -7.4274033 -23.37189 -17.862224 0 1065200 -17.86266 -17.86266 -0.44822245 0.15155827 -0.82541358 -0.67081204 -17.86266 0 1065300 -17.862664 -17.862664 -0.016154994 -0.18735717 0.10046383 0.038428354 -17.862664 0 1065400 -17.862665 -17.862665 -0.10061009 -0.27169544 0.12069798 -0.1508328 -17.862665 0 1065500 -17.862667 -17.862667 0.035840825 -0.12287344 0.13312968 0.097266241 -17.862667 0 1065600 -17.862667 -17.862667 -9.9750023e-05 -0.0015224881 0.0013282396 -0.00010500154 -17.862667 0 1065700 -17.862667 -17.862667 -3.1982568e-06 5.3889275e-05 -1.8129338e-05 -4.5354707e-05 -17.862667 0 1065795 -17.862667 -17.862667 6.4475e-07 -1.5131891e-06 3.0979908e-06 3.4944833e-07 -17.862667 0 Loop time of 1.59135 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 = -17.8622242495 -17.8626674983 -17.8626674983 Force two-norm initial, final = 0.108912 1.47386e-08 Force max component initial, final = 0.0992465 1.31529e-08 Final line search alpha, max atom move = 1 1.31529e-08 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4913 | 1.4913 | 1.4913 | 0.0 | 93.71 Neigh | 0.014931 | 0.014931 | 0.014931 | 0.0 | 0.94 Comm | 0.020197 | 0.020197 | 0.020197 | 0.0 | 1.27 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00090289 | 0.00090289 | 0.00090289 | 0.0 | 0.06 Other | | 0.0639 | | | 4.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 34 Dangerous builds = 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 : 1065795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065795 -17.868965 -17.868965 -7.7753998 6.0701495 -8.1935137 -21.202835 -17.868965 0 1065800 -17.86916 -17.86916 8.9167634 28.865418 7.9963949 -10.111522 -17.86916 0 1065900 -17.869341 -17.869341 -0.13690307 0.029142611 -0.43666776 -0.0031840606 -17.869341 0 1066000 -17.869348 -17.869348 -0.1930007 0.031089179 -0.58763824 -0.022453052 -17.869348 0 1066100 -17.869349 -17.869349 0.10565742 0.18683095 -0.077980558 0.20812187 -17.869349 0 1066200 -17.869349 -17.869349 -0.029368271 -0.060965981 -0.035776242 0.0086374114 -17.869349 0 1066300 -17.869349 -17.869349 -0.0084959028 0.0072443037 -0.0033519554 -0.029380057 -17.869349 0 1066400 -17.869349 -17.869349 0.00089785577 0.00016264244 0.0012280342 0.0013028907 -17.869349 0 1066500 -17.869349 -17.869349 -1.0120158e-06 6.6606721e-07 -2.433879e-06 -1.2682355e-06 -17.869349 0 1066600 -17.869349 -17.869349 6.9665944e-05 7.5886524e-05 0.00010250129 3.0610012e-05 -17.869349 0 1066700 -17.869349 -17.869349 2.3544412e-08 -4.231919e-09 -5.5496268e-09 8.0414782e-08 -17.869349 0 1066781 -17.869349 -17.869349 2.0449703e-10 1.929674e-10 4.6337074e-10 -4.284704e-11 -17.869349 0 Loop time of 2.2361 on 1 procs for 986 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 = -17.8689648319 -17.8693492609 -17.8693492609 Force two-norm initial, final = 0.101364 2.35537e-12 Force max component initial, final = 0.0900108 1.96684e-12 Final line search alpha, max atom move = 1 1.96684e-12 Iterations, force evaluations = 986 1969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0863 | 2.0863 | 2.0863 | 0.0 | 93.30 Neigh | 0.025406 | 0.025406 | 0.025406 | 0.0 | 1.14 Comm | 0.028902 | 0.028902 | 0.028902 | 0.0 | 1.29 Output | 0.00040984 | 0.00040984 | 0.00040984 | 0.0 | 0.02 Modify | 0.0012624 | 0.0012624 | 0.0012624 | 0.0 | 0.06 Other | | 0.09383 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 55 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 : 1066781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066781 -17.873781 -17.873781 -5.076312 7.9377227 -8.5478286 -14.61883 -17.873781 0 1066800 -17.873918 -17.873918 -2.3294595 -1.5923843 -5.7098666 0.3138724 -17.873918 0 1066900 -17.873957 -17.873957 0.0047953511 0.50517151 -0.3634552 -0.12733026 -17.873957 0 1067000 -17.873959 -17.873959 0.051736119 0.22547732 0.11691843 -0.18718739 -17.873959 0 1067100 -17.87396 -17.87396 -0.022665145 -0.13348293 0.10381985 -0.038332352 -17.87396 0 1067200 -17.87396 -17.87396 0.00046141361 -0.0073281334 0.0035961396 0.0051162346 -17.87396 0 1067300 -17.87396 -17.87396 0.0025523093 0.0047761921 -0.0021543739 0.0050351099 -17.87396 0 1067400 -17.87396 -17.87396 1.7124773e-05 -0.0010624726 8.6557617e-05 0.0010272893 -17.87396 0 1067500 -17.87396 -17.87396 -0.00011557719 -0.00017250833 -0.0019331431 0.0017589199 -17.87396 0 1067575 -17.87396 -17.87396 4.0685527e-06 -4.072561e-05 -8.3983573e-05 0.00013691484 -17.87396 0 Loop time of 1.84657 on 1 procs for 794 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8737808462 -17.8739601653 -17.8739601653 Force two-norm initial, final = 0.0802774 8.60908e-07 Force max component initial, final = 0.0620431 5.81105e-07 Final line search alpha, max atom move = 1 5.81105e-07 Iterations, force evaluations = 794 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7325 | 1.7325 | 1.7325 | 0.0 | 93.82 Neigh | 0.014156 | 0.014156 | 0.014156 | 0.0 | 0.77 Comm | 0.023516 | 0.023516 | 0.023516 | 0.0 | 1.27 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.01 Modify | 0.0010233 | 0.0010233 | 0.0010233 | 0.0 | 0.06 Other | | 0.07518 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 1067575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067575 -17.8748 -17.8748 -0.10938695 8.839544 -7.1885475 -1.9791573 -17.8748 0 1067600 -17.874811 -17.874811 -0.017147756 -0.046257516 -0.042885223 0.037699471 -17.874811 0 1067700 -17.874812 -17.874812 0.012413113 -0.0032272085 0.013152572 0.027313974 -17.874812 0 1067800 -17.874812 -17.874812 0.0002257642 -0.0028713819 -0.00017138191 0.0037200564 -17.874812 0 1067900 -17.874812 -17.874812 -0.00063154221 -0.0072141715 0.0036024881 0.0017170567 -17.874812 0 1068000 -17.874812 -17.874812 4.1735453e-05 9.1851551e-05 2.7562633e-05 5.7921758e-06 -17.874812 0 1068092 -17.874812 -17.874812 -8.7132022e-05 -9.0159265e-05 -6.2306631e-05 -0.00010893017 -17.874812 0 Loop time of 1.14679 on 1 procs for 517 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8748004627 -17.8748117209 -17.8748117209 Force two-norm initial, final = 0.0491234 6.61186e-07 Force max component initial, final = 0.0375095 4.62245e-07 Final line search alpha, max atom move = 1 4.62245e-07 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0849 | 1.0849 | 1.0849 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014218 | 0.014218 | 0.014218 | 0.0 | 1.24 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.06 Other | | 0.04685 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068092 -17.870735 -17.870735 4.8299522 8.4656117 -6.9066196 12.930865 -17.870735 0 1068100 -17.870825 -17.870825 0.99382012 -0.20823216 1.1296071 2.0600854 -17.870825 0 1068200 -17.870864 -17.870864 0.20226242 0.31810414 -0.015639386 0.30432251 -17.870864 0 1068300 -17.870864 -17.870864 0.02386762 0.04831709 0.020958667 0.0023271029 -17.870864 0 1068400 -17.870864 -17.870864 0.013899397 -0.0090146016 0.014530211 0.036182581 -17.870864 0 1068500 -17.870864 -17.870864 -0.0020367712 -0.0043581342 -0.023911662 0.022159482 -17.870864 0 1068600 -17.870864 -17.870864 0.0013017855 -0.012512891 -0.00050255954 0.016920807 -17.870864 0 1068700 -17.870864 -17.870864 0.0017521883 0.0019336216 -0.0058513998 0.0091743432 -17.870864 0 1068800 -17.870864 -17.870864 -0.0021801041 -0.00096002542 -0.0014415379 -0.0041387491 -17.870864 0 1068900 -17.870864 -17.870864 -0.0018786048 -0.0027325181 -0.003344313 0.00044101665 -17.870864 0 1069000 -17.870864 -17.870864 0.00037114581 -4.3514546e-05 -0.00037243564 0.0015293876 -17.870864 0 1069100 -17.870864 -17.870864 0.00039524616 0.00043843459 0.00042471718 0.00032258673 -17.870864 0 1069200 -17.870864 -17.870864 1.7234742e-05 7.9461838e-06 3.7330906e-05 6.4271351e-06 -17.870864 0 1069300 -17.870864 -17.870864 -9.6735806e-06 -5.4363486e-06 -1.4363827e-05 -9.2205665e-06 -17.870864 0 1069400 -17.870864 -17.870864 2.6929515e-06 -3.2255381e-06 7.7804076e-06 3.5239849e-06 -17.870864 0 1069500 -17.870864 -17.870864 2.7260924e-08 2.7260677e-08 2.7146569e-08 2.7375527e-08 -17.870864 0 1069513 -17.870864 -17.870864 1.0104845e-10 -5.906454e-10 -1.2846442e-09 2.1784349e-09 -17.870864 0 Loop time of 3.24639 on 1 procs for 1421 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8707352197 -17.8708642216 -17.8708642216 Force two-norm initial, final = 0.0726232 4.79564e-11 Force max component initial, final = 0.0548702 9.47837e-12 Final line search alpha, max atom move = 0.5 4.73918e-12 Iterations, force evaluations = 1421 2838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0633 | 3.0633 | 3.0633 | 0.0 | 94.36 Neigh | 0.0080018 | 0.0080018 | 0.0080018 | 0.0 | 0.25 Comm | 0.04091 | 0.04091 | 0.04091 | 0.0 | 1.26 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.01 Modify | 0.0019064 | 0.0019064 | 0.0019064 | 0.0 | 0.06 Other | | 0.1319 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1069513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069513 -17.861688 -17.861688 10.751977 7.7266853 -5.3770232 29.906268 -17.861688 0 1069600 -17.862308 -17.862308 0.50207173 -0.53310734 1.0015246 1.037798 -17.862308 0 1069700 -17.86232 -17.86232 -0.01125076 -0.0088943416 -0.012163833 -0.012694105 -17.86232 0 1069800 -17.86232 -17.86232 -0.018912904 -0.021358475 -0.018499785 -0.016880451 -17.86232 0 1069900 -17.862321 -17.862321 0.052457806 -0.066770637 0.091601288 0.13254277 -17.862321 0 1070000 -17.862321 -17.862321 -0.0062191707 -0.0095208487 -0.016225855 0.007089192 -17.862321 0 1070074 -17.862321 -17.862321 -0.00015145513 0.000247674 -0.00029187742 -0.00041016197 -17.862321 0 Loop time of 1.29383 on 1 procs for 561 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8616880717 -17.8623205306 -17.8623205306 Force two-norm initial, final = 0.135318 2.45981e-06 Force max component initial, final = 0.126921 1.74057e-06 Final line search alpha, max atom move = 1 1.74057e-06 Iterations, force evaluations = 561 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2044 | 1.2044 | 1.2044 | 0.0 | 93.08 Neigh | 0.020056 | 0.020056 | 0.020056 | 0.0 | 1.55 Comm | 0.016728 | 0.016728 | 0.016728 | 0.0 | 1.29 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.06 Other | | 0.05185 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1070074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070074 -17.849265 -17.849265 14.9876 4.7036353 -3.3476839 43.606849 -17.849265 0 1070100 -17.850384 -17.850384 0.1022257 -0.39110592 -1.2712914 1.9690745 -17.850384 0 1070200 -17.850533 -17.850533 -0.20503369 0.18559449 -1.0981538 0.29745826 -17.850533 0 1070300 -17.850535 -17.850535 -0.031046135 -0.075953092 -0.075748145 0.058562832 -17.850535 0 1070400 -17.850535 -17.850535 0.024129761 0.0067451552 -0.03144251 0.097086637 -17.850535 0 1070500 -17.850535 -17.850535 -0.0092016132 0.026385306 -0.031483821 -0.022506325 -17.850535 0 1070600 -17.850535 -17.850535 -0.0028976429 -7.6391292e-05 -0.0032743165 -0.0053422209 -17.850535 0 1070700 -17.850535 -17.850535 -0.0097070966 -0.023499395 -0.011415258 0.005793364 -17.850535 0 1070800 -17.850535 -17.850535 -0.0045705257 -0.0035940731 -0.0069821541 -0.00313535 -17.850535 0 1070900 -17.850535 -17.850535 -0.00068290528 -0.0033097259 0.0013338975 -7.2887446e-05 -17.850535 0 1071000 -17.850535 -17.850535 7.1460338e-06 1.0736811e-05 9.2243348e-06 1.4769554e-06 -17.850535 0 1071100 -17.850535 -17.850535 -5.1809774e-06 1.3879344e-05 -2.8981928e-05 -4.403482e-07 -17.850535 0 1071193 -17.850535 -17.850535 -3.9862055e-08 3.4120389e-07 3.4470614e-07 -8.0549619e-07 -17.850535 0 Loop time of 2.5494 on 1 procs for 1119 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 = -17.8492648846 -17.8505352642 -17.8505352642 Force two-norm initial, final = 0.190099 4.11504e-09 Force max component initial, final = 0.185123 3.41922e-09 Final line search alpha, max atom move = 1 3.41922e-09 Iterations, force evaluations = 1119 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.387 | 2.387 | 2.387 | 0.0 | 93.63 Neigh | 0.025538 | 0.025538 | 0.025538 | 0.0 | 1.00 Comm | 0.032818 | 0.032818 | 0.032818 | 0.0 | 1.29 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.001483 | 0.001483 | 0.001483 | 0.0 | 0.06 Other | | 0.1023 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1071193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071193 -17.835436 -17.835436 17.513725 2.4641213 -1.7950231 51.872076 -17.835436 0 1071200 -17.836628 -17.836628 3.1146013 1.5258237 0.94656971 6.8714104 -17.836628 0 1071300 -17.837132 -17.837132 -0.91832491 -1.4835512 -3.3936313 2.1222078 -17.837132 0 1071400 -17.837147 -17.837147 0.13412734 0.15661424 0.11111965 0.13464813 -17.837147 0 1071500 -17.837148 -17.837148 0.010270675 0.02977899 0.026177607 -0.025144572 -17.837148 0 1071600 -17.837148 -17.837148 0.0053343184 0.0032318943 0.0076456328 0.0051254281 -17.837148 0 1071700 -17.837148 -17.837148 0.0011459927 0.001657555 0.002181957 -0.00040153394 -17.837148 0 1071745 -17.837148 -17.837148 0.00035709377 -0.00023866871 1.0120185e-05 0.0012998298 -17.837148 0 Loop time of 1.27497 on 1 procs for 552 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8354360258 -17.8371478832 -17.8371478832 Force two-norm initial, final = 0.224601 7.03678e-06 Force max component initial, final = 0.22031 5.52011e-06 Final line search alpha, max atom move = 1 5.52011e-06 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1772 | 1.1772 | 1.1772 | 0.0 | 92.33 Neigh | 0.027267 | 0.027267 | 0.027267 | 0.0 | 2.14 Comm | 0.017786 | 0.017786 | 0.017786 | 0.0 | 1.40 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00085592 | 0.00085592 | 0.00085592 | 0.0 | 0.07 Other | | 0.05176 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1071745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071745 -17.821783 -17.821783 18.791364 2.160004 -0.55182026 54.765909 -17.821783 0 1071800 -17.823566 -17.823566 0.18239917 0.40233537 -0.076303185 0.22116534 -17.823566 0 1071900 -17.823626 -17.823626 -0.46419157 -0.24167945 -0.69470834 -0.45618692 -17.823626 0 1072000 -17.823631 -17.823631 -0.18294294 -0.42831762 -0.47069634 0.35018515 -17.823631 0 1072100 -17.823632 -17.823632 -0.021936046 -0.04571971 0.033628306 -0.053716735 -17.823632 0 1072200 -17.823632 -17.823632 8.03795e-05 -0.0050715462 -0.0078587181 0.013171403 -17.823632 0 1072300 -17.823632 -17.823632 -0.013851672 -0.0099588576 -0.013975871 -0.017620287 -17.823632 0 1072400 -17.823632 -17.823632 0.0037505901 -0.0075721456 0.0073952782 0.011428638 -17.823632 0 1072500 -17.823632 -17.823632 0.0011548822 0.0065016518 0.00096044345 -0.0039974488 -17.823632 0 1072600 -17.823632 -17.823632 -0.00023340061 1.4698292e-05 -0.00014270058 -0.00057219955 -17.823632 0 1072618 -17.823632 -17.823632 0.00022610881 0.00017615688 0.00040335785 9.8811693e-05 -17.823632 0 Loop time of 2.02354 on 1 procs for 873 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8217834759 -17.8236324953 -17.8236324953 Force two-norm initial, final = 0.23692 1.92855e-06 Force max component initial, final = 0.232725 1.71497e-06 Final line search alpha, max atom move = 1 1.71497e-06 Iterations, force evaluations = 873 1745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8886 | 1.8886 | 1.8886 | 0.0 | 93.33 Neigh | 0.027201 | 0.027201 | 0.027201 | 0.0 | 1.34 Comm | 0.025979 | 0.025979 | 0.025979 | 0.0 | 1.28 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.01 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.07 Other | | 0.0801 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1072618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072618 -17.80918 -17.80918 17.929185 0.57557849 0.047024119 53.164954 -17.80918 0 1072700 -17.810882 -17.810882 3.5346379 5.1528822 1.5410908 3.9099407 -17.810882 0 1072800 -17.810907 -17.810907 0.011220711 0.0077239439 0.0017560829 0.024182106 -17.810907 0 1072900 -17.810907 -17.810907 -0.010851717 -0.041753784 -0.036659264 0.045857896 -17.810907 0 1073000 -17.810907 -17.810907 -0.049836359 -0.035843065 -0.079268172 -0.034397841 -17.810907 0 1073100 -17.810907 -17.810907 0.0012067288 0.0059186259 -0.0075245753 0.0052261358 -17.810907 0 1073197 -17.810907 -17.810907 7.3895397e-05 -0.00025318757 7.9018865e-05 0.00039585489 -17.810907 0 Loop time of 1.37754 on 1 procs for 579 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 = -17.8091800454 -17.8109074464 -17.8109074464 Force two-norm initial, final = 0.229831 4.31949e-06 Force max component initial, final = 0.226053 1.6831e-06 Final line search alpha, max atom move = 1 1.6831e-06 Iterations, force evaluations = 579 1157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2815 | 1.2815 | 1.2815 | 0.0 | 93.03 Neigh | 0.024257 | 0.024257 | 0.024257 | 0.0 | 1.76 Comm | 0.017421 | 0.017421 | 0.017421 | 0.0 | 1.26 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.04 Other | | 0.0536 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1073197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073197 -17.79813 -17.79813 15.445749 -2.2329267 0.08272395 48.48745 -17.79813 0 1073200 -17.798229 -17.798229 8.9356186 5.2402413 4.2685672 17.298047 -17.798229 0 1073300 -17.799546 -17.799546 0.067495468 0.27884158 0.29867079 -0.37502597 -17.799546 0 1073400 -17.799551 -17.799551 0.062316572 0.10980169 0.16753854 -0.090390515 -17.799551 0 1073500 -17.799552 -17.799552 -0.04673039 0.052306377 -0.087285416 -0.10521213 -17.799552 0 1073600 -17.799552 -17.799552 -0.0029471891 0.0078833445 -0.013094934 -0.0036299775 -17.799552 0 1073700 -17.799552 -17.799552 -0.0088602474 -0.050628541 0.011933353 0.012114445 -17.799552 0 1073800 -17.799552 -17.799552 0.0045919971 -0.0050559752 -0.0058528677 0.024684834 -17.799552 0 1073900 -17.799552 -17.799552 0.00089261407 0.002688452 -0.0004653345 0.00045472471 -17.799552 0 1074000 -17.799552 -17.799552 0.0037342828 0.01080771 -0.0056376218 0.0060327603 -17.799552 0 1074100 -17.799552 -17.799552 -0.00047806438 0.00067943951 -0.0012899632 -0.00082366947 -17.799552 0 1074200 -17.799552 -17.799552 0.00027230366 0.00065098792 -0.00033350122 0.00049942429 -17.799552 0 1074300 -17.799552 -17.799552 0.00046617371 0.00018973816 0.00089461192 0.00031417104 -17.799552 0 1074400 -17.799552 -17.799552 3.5247295e-05 2.3219249e-05 3.2495585e-05 5.002705e-05 -17.799552 0 1074451 -17.799552 -17.799552 -8.0380182e-06 4.6310734e-06 -4.5426932e-05 1.6681804e-05 -17.799552 0 Loop time of 2.90821 on 1 procs for 1254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7981299278 -17.7995524567 -17.7995524567 Force two-norm initial, final = 0.209837 2.08669e-07 Force max component initial, final = 0.206289 1.93359e-07 Final line search alpha, max atom move = 1 1.93359e-07 Iterations, force evaluations = 1254 2505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7374 | 2.7374 | 2.7374 | 0.0 | 94.13 Neigh | 0.020797 | 0.020797 | 0.020797 | 0.0 | 0.72 Comm | 0.034407 | 0.034407 | 0.034407 | 0.0 | 1.18 Output | 0.00027156 | 0.00027156 | 0.00027156 | 0.0 | 0.01 Modify | 0.0013576 | 0.0013576 | 0.0013576 | 0.0 | 0.05 Other | | 0.114 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 44 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074451 -17.802171 -17.802171 -2.923485 -0.022118098 1.318967 -10.067304 -17.802171 0 1074500 -17.802242 -17.802242 -0.062837661 -0.040901976 -0.065200217 -0.08241079 -17.802242 0 1074600 -17.802244 -17.802244 -0.014252746 -0.042556301 -0.02935105 0.029149112 -17.802244 0 1074700 -17.802244 -17.802244 0.030153213 0.026255127 0.084215697 -0.020011187 -17.802244 0 1074800 -17.802244 -17.802244 -0.00011746074 -5.6963177e-05 -0.00030360127 8.1822438e-06 -17.802244 0 1074814 -17.802244 -17.802244 -0.00022938366 -0.00035868082 -0.00020257725 -0.00012689293 -17.802244 0 Loop time of 0.844033 on 1 procs for 363 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8021714929 -17.80224406 -17.80224406 Force two-norm initial, final = 0.0438878 2.26325e-06 Force max component initial, final = 0.0428537 1.52662e-06 Final line search alpha, max atom move = 1 1.52662e-06 Iterations, force evaluations = 363 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79332 | 0.79332 | 0.79332 | 0.0 | 93.99 Neigh | 0.0037231 | 0.0037231 | 0.0037231 | 0.0 | 0.44 Comm | 0.010828 | 0.010828 | 0.010828 | 0.0 | 1.28 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.07 Other | | 0.03551 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1074814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074814 -17.791245 -17.791245 13.397339 -2.9319317 0.45215964 42.671788 -17.791245 0 1074900 -17.79233 -17.79233 -0.1430468 -0.022664905 0.0050343159 -0.41150981 -17.79233 0 1075000 -17.792349 -17.792349 0.1221117 0.25775498 0.18512774 -0.076547618 -17.792349 0 1075100 -17.792351 -17.792351 0.10128984 0.25625272 -0.017999689 0.065616475 -17.792351 0 1075200 -17.792353 -17.792353 0.040036592 0.015488966 0.041246452 0.063374359 -17.792353 0 1075300 -17.792353 -17.792353 0.0043908638 -0.00029567415 0.011785691 0.0016825743 -17.792353 0 1075400 -17.792353 -17.792353 -0.011387992 -0.0065036225 -0.0079852123 -0.01967514 -17.792353 0 1075500 -17.792353 -17.792353 0.0094944189 0.015857475 0.0020161067 0.010609675 -17.792353 0 1075600 -17.792353 -17.792353 0.00071017601 -2.9217562e-05 0.001823313 0.00033643258 -17.792353 0 1075648 -17.792353 -17.792353 0.00048210526 0.0010814275 0.00046262333 -9.773508e-05 -17.792353 0 Loop time of 1.93093 on 1 procs for 834 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7912451334 -17.792352836 -17.792352836 Force two-norm initial, final = 0.184923 5.03296e-06 Force max component initial, final = 0.181621 4.60535e-06 Final line search alpha, max atom move = 1 4.60535e-06 Iterations, force evaluations = 834 1667 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7985 | 1.7985 | 1.7985 | 0.0 | 93.14 Neigh | 0.029008 | 0.029008 | 0.029008 | 0.0 | 1.50 Comm | 0.025139 | 0.025139 | 0.025139 | 0.0 | 1.30 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.01 Modify | 0.0010169 | 0.0010169 | 0.0010169 | 0.0 | 0.05 Other | | 0.07709 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1075648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075648 -17.783085 -17.783085 11.754243 -2.3723566 0.67981194 36.955273 -17.783085 0 1075700 -17.783876 -17.783876 -1.3488155 -1.7027662 -1.1937652 -1.1499151 -17.783876 0 1075800 -17.783919 -17.783919 0.17846187 0.43741962 0.18284622 -0.084880233 -17.783919 0 1075900 -17.783919 -17.783919 -0.014025917 0.0073237387 -0.031753541 -0.01764795 -17.783919 0 1076000 -17.783919 -17.783919 -0.00093409645 -0.0034205386 -0.0025304943 0.0031487435 -17.783919 0 1076100 -17.783919 -17.783919 -0.00045970736 0.00013157478 -0.00050273985 -0.001007957 -17.783919 0 1076200 -17.783919 -17.783919 6.2571791e-05 -0.00038863871 0.00022393011 0.00035242398 -17.783919 0 1076300 -17.783919 -17.783919 6.3070744e-05 0.00037321275 -1.682928e-06 -0.00018231759 -17.783919 0 1076351 -17.783919 -17.783919 0.00013469894 1.3869748e-05 9.8557745e-06 0.00038037129 -17.783919 0 Loop time of 1.59508 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 = -17.7830846215 -17.7839193293 -17.7839193293 Force two-norm initial, final = 0.160134 1.94421e-06 Force max component initial, final = 0.157364 1.6197e-06 Final line search alpha, max atom move = 1 1.6197e-06 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.491 | 1.491 | 1.491 | 0.0 | 93.48 Neigh | 0.019963 | 0.019963 | 0.019963 | 0.0 | 1.25 Comm | 0.020188 | 0.020188 | 0.020188 | 0.0 | 1.27 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00087285 | 0.00087285 | 0.00087285 | 0.0 | 0.05 Other | | 0.06287 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1076351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076351 -17.776387 -17.776387 8.9413432 -2.9446637 0.12732678 29.641366 -17.776387 0 1076400 -17.77692 -17.77692 2.9170836 4.872303 5.1351672 -1.2562194 -17.77692 0 1076500 -17.776948 -17.776948 0.13120818 0.20096055 0.10226604 0.090397958 -17.776948 0 1076600 -17.776948 -17.776948 0.0056587872 -0.0087523173 0.0047687419 0.020959937 -17.776948 0 1076700 -17.776948 -17.776948 0.006106771 0.0034115956 0.008998317 0.0059104005 -17.776948 0 1076793 -17.776948 -17.776948 -0.00032319336 -0.00088046992 -0.00020555518 0.00011644501 -17.776948 0 Loop time of 0.986837 on 1 procs for 442 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7763868699 -17.7769481388 -17.7769481388 Force two-norm initial, final = 0.128899 3.88905e-06 Force max component initial, final = 0.126274 3.75231e-06 Final line search alpha, max atom move = 1 3.75231e-06 Iterations, force evaluations = 442 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91662 | 0.91662 | 0.91662 | 0.0 | 92.88 Neigh | 0.016059 | 0.016059 | 0.016059 | 0.0 | 1.63 Comm | 0.013327 | 0.013327 | 0.013327 | 0.0 | 1.35 Output | 8.4162e-05 | 8.4162e-05 | 8.4162e-05 | 0.0 | 0.01 Modify | 0.0006361 | 0.0006361 | 0.0006361 | 0.0 | 0.06 Other | | 0.04011 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1076793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076793 -17.771053 -17.771053 7.6976321 -2.0273761 0.47920373 24.641069 -17.771053 0 1076800 -17.771309 -17.771309 1.4109736 0.37447829 0.016642759 3.8417997 -17.771309 0 1076900 -17.771429 -17.771429 0.16270218 0.31616252 0.0068691686 0.16507485 -17.771429 0 1077000 -17.771432 -17.771432 0.0098778575 -0.0079640901 0.031743188 0.0058544743 -17.771432 0 1077100 -17.771432 -17.771432 -0.0045132456 -0.018160266 -0.0025211941 0.007141723 -17.771432 0 1077200 -17.771432 -17.771432 -0.0062635825 -0.0054148122 -0.0071731255 -0.0062028097 -17.771432 0 1077300 -17.771432 -17.771432 -0.00020142927 -0.0011128598 0.0013256792 -0.00081710725 -17.771432 0 1077400 -17.771432 -17.771432 5.3987206e-06 7.9142179e-06 6.9695737e-06 1.3123701e-06 -17.771432 0 1077499 -17.771432 -17.771432 3.1055606e-11 4.5035686e-09 -6.0111425e-10 -3.8092876e-09 -17.771432 0 Loop time of 1.64416 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7710528309 -17.7714317499 -17.7714317499 Force two-norm initial, final = 0.106937 6.11334e-10 Force max component initial, final = 0.105008 1.74792e-10 Final line search alpha, max atom move = 0.5 8.73961e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5426 | 1.5426 | 1.5426 | 0.0 | 93.82 Neigh | 0.012722 | 0.012722 | 0.012722 | 0.0 | 0.77 Comm | 0.020726 | 0.020726 | 0.020726 | 0.0 | 1.26 Output | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.06 Other | | 0.06701 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1077499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077499 -17.76705 -17.76705 5.7807146 -1.6305139 0.36326646 18.609391 -17.76705 0 1077500 -17.767061 -17.767061 -3.5184215 -4.5491918 -3.9343795 -2.0716932 -17.767061 0 1077600 -17.767264 -17.767264 -0.11044838 0.16057272 0.082438573 -0.57435642 -17.767264 0 1077700 -17.767266 -17.767266 -0.033891725 -0.20246139 0.0023315894 0.098454632 -17.767266 0 1077800 -17.767268 -17.767268 -0.01110532 -0.18333534 -0.042205415 0.19222479 -17.767268 0 1077900 -17.767269 -17.767269 0.0086275419 0.0053073478 0.014286041 0.0062892364 -17.767269 0 1078000 -17.767269 -17.767269 -0.0022739653 -0.0035607658 0.0002508397 -0.0035119697 -17.767269 0 1078100 -17.767269 -17.767269 -0.00042073833 -0.0010650735 -0.0011361388 0.00093899732 -17.767269 0 1078200 -17.767269 -17.767269 0.0024992055 0.0037820277 0.001370773 0.0023448158 -17.767269 0 1078219 -17.767269 -17.767269 -0.00052590959 -0.000280459 -0.00024879327 -0.0010484765 -17.767269 0 Loop time of 1.67187 on 1 procs for 720 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 = -17.7670497695 -17.7672689708 -17.7672689708 Force two-norm initial, final = 0.0808039 5.92427e-06 Force max component initial, final = 0.0793279 4.46944e-06 Final line search alpha, max atom move = 1 4.46944e-06 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5675 | 1.5675 | 1.5675 | 0.0 | 93.76 Neigh | 0.013075 | 0.013075 | 0.013075 | 0.0 | 0.78 Comm | 0.021887 | 0.021887 | 0.021887 | 0.0 | 1.31 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.0010118 | 0.0010118 | 0.0010118 | 0.0 | 0.06 Other | | 0.06818 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1078219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078219 -17.7643 -17.7643 3.950106 -1.159898 0.24263376 12.767582 -17.7643 0 1078300 -17.764401 -17.764401 0.05931007 -0.11589218 -0.0027343869 0.29655678 -17.764401 0 1078400 -17.764403 -17.764403 0.04322686 0.22196132 -0.072028521 -0.020252216 -17.764403 0 1078500 -17.764403 -17.764403 0.029379381 0.11880661 0.029571597 -0.060240063 -17.764403 0 1078600 -17.764404 -17.764404 -0.010233115 0.011340268 0.014568812 -0.056608426 -17.764404 0 1078700 -17.764404 -17.764404 -0.0022809342 -0.0080707859 -0.0096265833 0.010854567 -17.764404 0 1078800 -17.764404 -17.764404 -0.0016377225 0.0010309325 0.0045143895 -0.010458489 -17.764404 0 1078900 -17.764404 -17.764404 -0.00012481925 -0.00024544818 -0.00077009085 0.00064108128 -17.764404 0 1078932 -17.764404 -17.764404 -4.6848688e-05 -6.1474027e-05 4.290991e-05 -0.00012198195 -17.764404 0 Loop time of 1.59832 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7642996083 -17.764404479 -17.764404479 Force two-norm initial, final = 0.0554576 9.94137e-07 Force max component initial, final = 0.054438 5.20104e-07 Final line search alpha, max atom move = 0.5 2.60052e-07 Iterations, force evaluations = 713 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5042 | 1.5042 | 1.5042 | 0.0 | 94.11 Neigh | 0.0086069 | 0.0086069 | 0.0086069 | 0.0 | 0.54 Comm | 0.019652 | 0.019652 | 0.019652 | 0.0 | 1.23 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00086665 | 0.00086665 | 0.00086665 | 0.0 | 0.05 Other | | 0.06481 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 1078932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078932 -17.762763 -17.762763 2.1993081 -0.64966717 0.12288845 7.1247029 -17.762763 0 1079000 -17.762794 -17.762794 -0.17000253 -0.1071389 -0.19320789 -0.20966079 -17.762794 0 1079100 -17.762794 -17.762794 -0.030528496 -0.10844437 -0.079314424 0.096173302 -17.762794 0 1079200 -17.762795 -17.762795 -0.027205948 0.041037934 -0.031338205 -0.091317573 -17.762795 0 1079300 -17.762796 -17.762796 0.060834926 0.074347842 0.056292557 0.051864379 -17.762796 0 1079400 -17.762796 -17.762796 -0.0041993033 -0.0071050403 -0.0089008578 0.0034079881 -17.762796 0 1079500 -17.762796 -17.762796 2.7044586e-06 5.2697054e-05 -5.6685456e-05 1.2101777e-05 -17.762796 0 1079600 -17.762796 -17.762796 5.3614004e-08 -1.4885565e-07 -4.6054581e-07 7.7024347e-07 -17.762796 0 1079700 -17.762796 -17.762796 -6.6398475e-10 2.597861e-09 -3.8139167e-09 -7.7589857e-10 -17.762796 0 Loop time of 1.73061 on 1 procs for 768 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7627625132 -17.7627957085 -17.7627957085 Force two-norm initial, final = 0.0309487 4.11622e-11 Force max component initial, final = 0.030383 1.62656e-11 Final line search alpha, max atom move = 1 1.62656e-11 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6348 | 1.6348 | 1.6348 | 0.0 | 94.46 Neigh | 0.0035841 | 0.0035841 | 0.0035841 | 0.0 | 0.21 Comm | 0.020806 | 0.020806 | 0.020806 | 0.0 | 1.20 Output | 0.00014997 | 0.00014997 | 0.00014997 | 0.0 | 0.01 Modify | 0.00093436 | 0.00093436 | 0.00093436 | 0.0 | 0.05 Other | | 0.07037 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079700 -17.762415 -17.762415 0.51308463 -0.1284513 0.0051496558 1.6625555 -17.762415 0 1079800 -17.762417 -17.762417 -0.0029003861 -0.0023230412 0.00060487802 -0.0069829952 -17.762417 0 1079900 -17.762417 -17.762417 -0.0030581948 -0.0025661317 -0.0031718033 -0.0034366493 -17.762417 0 1080000 -17.762417 -17.762417 -2.1223685e-05 -1.2502784e-05 -3.2923321e-05 -1.8244951e-05 -17.762417 0 1080055 -17.762417 -17.762417 2.0205301e-10 -3.9837167e-09 -8.0271871e-09 1.2617063e-08 -17.762417 0 Loop time of 0.782111 on 1 procs for 355 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7624154026 -17.7624172451 -17.7624172451 Force two-norm initial, final = 0.00721325 3.00886e-09 Force max component initial, final = 0.00709055 5.63724e-10 Final line search alpha, max atom move = 0.5 2.81862e-10 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73696 | 0.73696 | 0.73696 | 0.0 | 94.23 Neigh | 0.0016251 | 0.0016251 | 0.0016251 | 0.0 | 0.21 Comm | 0.010069 | 0.010069 | 0.010069 | 0.0 | 1.29 Output | 6.6757e-05 | 6.6757e-05 | 6.6757e-05 | 0.0 | 0.01 Modify | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.06 Other | | 0.03292 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080055 -17.763254 -17.763254 -1.1242277 0.38094044 -0.10947949 -3.6441442 -17.763254 0 1080100 -17.763262 -17.763262 0.043014994 0.036582094 -0.083376381 0.17583927 -17.763262 0 1080200 -17.763262 -17.763262 0.070861144 -0.043245252 0.22378155 0.032047136 -17.763262 0 1080300 -17.763263 -17.763263 0.014058215 0.0027847841 0.046513676 -0.0071238144 -17.763263 0 1080400 -17.763263 -17.763263 0.01988531 0.061791172 -0.034283463 0.032148221 -17.763263 0 1080500 -17.763263 -17.763263 -0.0020751959 0.0014764477 -0.0059183727 -0.0017836627 -17.763263 0 1080600 -17.763263 -17.763263 -0.0010275549 -0.0028532928 0.00020504251 -0.0004344144 -17.763263 0 1080700 -17.763263 -17.763263 -0.00047832378 -0.00018765724 0.0005626607 -0.0018099748 -17.763263 0 1080800 -17.763263 -17.763263 -3.6738474e-05 -6.7048359e-05 -5.196931e-05 8.8022472e-06 -17.763263 0 1080868 -17.763263 -17.763263 0.00016748435 0.00016033782 0.00010731337 0.00023480187 -17.763263 0 Loop time of 1.85407 on 1 procs for 813 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 = -17.7632537528 -17.7632627406 -17.7632627406 Force two-norm initial, final = 0.0158542 1.29688e-06 Force max component initial, final = 0.0155421 1.00141e-06 Final line search alpha, max atom move = 1 1.00141e-06 Iterations, force evaluations = 813 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7534 | 1.7534 | 1.7534 | 0.0 | 94.57 Neigh | 0.0020885 | 0.0020885 | 0.0020885 | 0.0 | 0.11 Comm | 0.023146 | 0.023146 | 0.023146 | 0.0 | 1.25 Output | 0.00018048 | 0.00018048 | 0.00018048 | 0.0 | 0.01 Modify | 0.0009861 | 0.0009861 | 0.0009861 | 0.0 | 0.05 Other | | 0.07426 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15546 ave 15546 max 15546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15546 Ave neighs/atom = 134.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080868 -17.765292 -17.765292 -2.7282141 0.85831759 -0.22051386 -8.8224461 -17.765292 0 1080900 -17.765342 -17.765342 -0.07789461 -0.031907347 -0.089127828 -0.11264866 -17.765342 0 1081000 -17.765345 -17.765345 -0.030875844 0.08311915 -0.19479584 0.019049162 -17.765345 0 1081100 -17.765345 -17.765345 -0.030749674 0.025998828 -0.015158597 -0.10308925 -17.765345 0 1081200 -17.765345 -17.765345 0.062098445 0.074216396 0.060617875 0.051461062 -17.765345 0 1081300 -17.765345 -17.765345 0.00038554456 -0.002724742 0.0025403286 0.0013410471 -17.765345 0 1081400 -17.765345 -17.765345 0.0045416045 0.0042659222 0.0065549982 0.002803893 -17.765345 0 1081489 -17.765345 -17.765345 -0.00047850603 2.5763395e-05 -0.00049027386 -0.00097100761 -17.765345 0 Loop time of 1.4483 on 1 procs for 621 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7652915746 -17.7653453019 -17.7653453019 Force two-norm initial, final = 0.0383509 4.88722e-06 Force max component initial, final = 0.0376254 4.14108e-06 Final line search alpha, max atom move = 1 4.14108e-06 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3631 | 1.3631 | 1.3631 | 0.0 | 94.12 Neigh | 0.0032468 | 0.0032468 | 0.0032468 | 0.0 | 0.22 Comm | 0.018576 | 0.018576 | 0.018576 | 0.0 | 1.28 Output | 0.0040088 | 0.0040088 | 0.0040088 | 0.0 | 0.28 Modify | 0.00093317 | 0.00093317 | 0.00093317 | 0.0 | 0.06 Other | | 0.05844 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 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 : 1081489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081489 -17.768561 -17.768561 -4.3137261 1.2831547 -0.32785182 -13.896481 -17.768561 0 1081500 -17.768662 -17.768662 -1.3392925 -0.4797073 -1.9865596 -1.5516106 -17.768662 0 1081600 -17.768696 -17.768696 -0.0094047309 -0.011266875 -0.010835615 -0.0061117025 -17.768696 0 1081700 -17.768697 -17.768697 -0.011449678 0.0067238797 0.026927399 -0.068000313 -17.768697 0 1081800 -17.768697 -17.768697 0.0040104523 0.0035453215 0.008649502 -0.00016346664 -17.768697 0 1081891 -17.768697 -17.768697 -3.3748731e-05 -3.427783e-05 -6.0149541e-05 -6.8188224e-06 -17.768697 0 Loop time of 0.969423 on 1 procs for 402 steps with 116 atoms 97.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7685605852 -17.7686965614 -17.7686965614 Force two-norm initial, final = 0.0603762 4.33134e-07 Force max component initial, final = 0.0592578 2.56448e-07 Final line search alpha, max atom move = 0.5 1.28224e-07 Iterations, force evaluations = 402 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91015 | 0.91015 | 0.91015 | 0.0 | 93.89 Neigh | 0.010137 | 0.010137 | 0.010137 | 0.0 | 1.05 Comm | 0.012126 | 0.012126 | 0.012126 | 0.0 | 1.25 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.05 Other | | 0.03644 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1081891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081891 -17.773108 -17.773108 -5.888954 1.634061 -0.42747673 -18.873446 -17.773108 0 1081900 -17.773293 -17.773293 -3.7895525 -4.1022705 3.7913531 -11.05774 -17.773293 0 1082000 -17.773363 -17.773363 -0.063848246 0.023393749 0.065961476 -0.28089996 -17.773363 0 1082100 -17.773364 -17.773364 0.010827305 0.0118937 -0.0074413561 0.02802957 -17.773364 0 1082200 -17.773364 -17.773364 -0.0061801619 -0.0082588639 -0.0041216054 -0.0061600165 -17.773364 0 1082300 -17.773364 -17.773364 -8.475564e-05 -0.0018907978 0.00010391611 0.0015326148 -17.773364 0 1082338 -17.773364 -17.773364 6.2956895e-06 7.1942126e-06 2.584083e-05 -1.4147974e-05 -17.773364 0 Loop time of 1.03962 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 = -17.7731078946 -17.7733639582 -17.7733639582 Force two-norm initial, final = 0.0819528 2.83965e-07 Force max component initial, final = 0.0804657 1.10145e-07 Final line search alpha, max atom move = 1 1.10145e-07 Iterations, force evaluations = 447 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96445 | 0.96445 | 0.96445 | 0.0 | 92.77 Neigh | 0.019534 | 0.019534 | 0.019534 | 0.0 | 1.88 Comm | 0.01431 | 0.01431 | 0.01431 | 0.0 | 1.38 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.06 Other | | 0.04061 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1082338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1082338 -17.779002 -17.779002 -6.7155015 2.843895 -0.37085069 -22.619549 -17.779002 0 1082400 -17.779391 -17.779391 -0.69476073 -1.7360998 -0.13262904 -0.21555331 -17.779391 0 1082500 -17.779404 -17.779404 0.016803242 0.25073243 0.059169984 -0.25949269 -17.779404 0 1082600 -17.779405 -17.779405 0.021064084 0.023433086 0.0072323469 0.032526818 -17.779405 0 1082700 -17.779405 -17.779405 -0.014772421 -0.044109996 -0.007668278 0.0074610107 -17.779405 0 1082800 -17.779405 -17.779405 0.0066218236 0.011969282 -0.0041387134 0.012034903 -17.779405 0 1082900 -17.779405 -17.779405 0.01699694 0.033160254 0.014746746 0.0030838206 -17.779405 0 1083000 -17.779405 -17.779405 -0.0028575636 -0.0065311581 0.0052517943 -0.0072933271 -17.779405 0 1083100 -17.779405 -17.779405 1.0936388e-06 -0.0050103566 0.0017602061 0.0032534315 -17.779405 0 1083109 -17.779405 -17.779405 4.0250204e-05 0.00023093422 0.00019121569 -0.0003013993 -17.779405 0 Loop time of 1.81191 on 1 procs for 771 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 = -17.7790020193 -17.7794049258 -17.7794049258 Force two-norm initial, final = 0.0986971 2.67008e-06 Force max component initial, final = 0.0964122 1.28467e-06 Final line search alpha, max atom move = 1 1.28467e-06 Iterations, force evaluations = 771 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7003 | 1.7003 | 1.7003 | 0.0 | 93.84 Neigh | 0.016711 | 0.016711 | 0.016711 | 0.0 | 0.92 Comm | 0.023023 | 0.023023 | 0.023023 | 0.0 | 1.27 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00096941 | 0.00096941 | 0.00096941 | 0.0 | 0.05 Other | | 0.07073 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1083109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083109 -17.786345 -17.786345 -8.3021384 2.9505086 -0.44642567 -27.410498 -17.786345 0 1083200 -17.786919 -17.786919 0.018614023 0.013173979 0.33611001 -0.29344192 -17.786919 0 1083300 -17.786928 -17.786928 -0.28465163 -0.35888457 -0.16104258 -0.33402775 -17.786928 0 1083400 -17.786929 -17.786929 0.007751619 0.074944285 -0.077054557 0.025365129 -17.786929 0 1083500 -17.78693 -17.78693 0.046835469 0.025883636 0.12006504 -0.005442267 -17.78693 0 1083600 -17.78693 -17.78693 0.028701093 0.0270561 0.035417762 0.023629417 -17.78693 0 1083700 -17.78693 -17.78693 0.025771828 0.04098043 0.01007364 0.026261415 -17.78693 0 1083800 -17.78693 -17.78693 0.029759553 0.050860952 0.024570603 0.013847103 -17.78693 0 1083900 -17.786931 -17.786931 0.0034506543 -0.0044468634 -0.0024849712 0.017283798 -17.786931 0 1084000 -17.786931 -17.786931 0.00067311902 -0.0010140578 0.0023694029 0.00066401199 -17.786931 0 1084100 -17.786931 -17.786931 0.00077286135 0.0010989481 0.0026165386 -0.0013969027 -17.786931 0 1084200 -17.786931 -17.786931 8.5922134e-05 -9.8903352e-05 0.00014604941 0.00021062034 -17.786931 0 1084300 -17.786931 -17.786931 6.8379734e-06 1.3738894e-05 -2.2224755e-05 2.8999781e-05 -17.786931 0 1084350 -17.786931 -17.786931 7.7043623e-07 -1.6229329e-06 3.0977463e-06 8.3649528e-07 -17.786931 0 Loop time of 2.82963 on 1 procs for 1241 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7863453598 -17.7869305743 -17.7869305743 Force two-norm initial, final = 0.119322 1.58961e-08 Force max component initial, final = 0.116795 1.31951e-08 Final line search alpha, max atom move = 1 1.31951e-08 Iterations, force evaluations = 1241 2480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6597 | 2.6597 | 2.6597 | 0.0 | 93.99 Neigh | 0.019731 | 0.019731 | 0.019731 | 0.0 | 0.70 Comm | 0.036877 | 0.036877 | 0.036877 | 0.0 | 1.30 Output | 0.00025725 | 0.00025725 | 0.00025725 | 0.0 | 0.01 Modify | 0.0017114 | 0.0017114 | 0.0017114 | 0.0 | 0.06 Other | | 0.1114 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1084350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1084350 -17.79509 -17.79509 -10.538155 1.9152418 -0.62229793 -32.90741 -17.79509 0 1084400 -17.795883 -17.795883 1.6462034 2.2666959 2.9573683 -0.285454 -17.795883 0 1084500 -17.795914 -17.795914 0.28806866 -0.018865176 0.011571577 0.87149959 -17.795914 0 1084600 -17.795918 -17.795918 0.15973282 0.31633052 0.048339094 0.11452883 -17.795918 0 1084700 -17.79592 -17.79592 0.140614 0.12028497 0.26108184 0.040475208 -17.79592 0 1084800 -17.795922 -17.795922 -0.0022457134 -0.011925231 -0.0026125506 0.0078006412 -17.795922 0 1084900 -17.795922 -17.795922 0.0016884942 0.0086358615 -0.0023548094 -0.0012155694 -17.795922 0 1085000 -17.795922 -17.795922 0.0022586459 -0.0029453762 0.0090820075 0.00063930652 -17.795922 0 1085100 -17.795922 -17.795922 0.00025767832 0.0012940365 -0.00044919951 -7.1802064e-05 -17.795922 0 1085150 -17.795922 -17.795922 7.8767783e-06 -4.2262735e-05 5.2948007e-05 1.2945063e-05 -17.795922 0 Loop time of 1.85019 on 1 procs for 800 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7950901052 -17.7959223787 -17.7959223787 Force two-norm initial, final = 0.142556 5.34454e-07 Force max component initial, final = 0.140166 2.25436e-07 Final line search alpha, max atom move = 1 2.25436e-07 Iterations, force evaluations = 800 1599 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7253 | 1.7253 | 1.7253 | 0.0 | 93.25 Neigh | 0.026705 | 0.026705 | 0.026705 | 0.0 | 1.44 Comm | 0.024086 | 0.024086 | 0.024086 | 0.0 | 1.30 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.01 Modify | 0.0009644 | 0.0009644 | 0.0009644 | 0.0 | 0.05 Other | | 0.07295 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1085150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085150 -17.805306 -17.805306 -10.836554 3.4498125 -0.31300536 -35.646469 -17.805306 0 1085200 -17.806323 -17.806323 -1.1005837 -3.2196978 -0.9378884 0.85583512 -17.806323 0 1085300 -17.806386 -17.806386 -0.28069462 -0.00050485066 -0.46119 -0.38038901 -17.806386 0 1085400 -17.806389 -17.806389 0.14578033 0.36521807 -0.081284453 0.15340737 -17.806389 0 1085500 -17.80639 -17.80639 0.097979927 0.055202911 0.14863295 0.090103918 -17.80639 0 1085600 -17.806391 -17.806391 0.019159634 0.020901732 0.011175183 0.025401987 -17.806391 0 1085700 -17.806391 -17.806391 -0.0080632063 -0.0099695542 -0.0082368238 -0.005983241 -17.806391 0 1085800 -17.806391 -17.806391 0.00067020655 0.00053100478 0.001639155 -0.0001595401 -17.806391 0 1085862 -17.806391 -17.806391 1.771047e-05 1.6150147e-05 1.8375228e-05 1.8606035e-05 -17.806391 0 Loop time of 1.68421 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8053063444 -17.8063911236 -17.8063911236 Force two-norm initial, final = 0.154939 6.79934e-07 Force max component initial, final = 0.151764 1.4824e-07 Final line search alpha, max atom move = 0.5 7.412e-08 Iterations, force evaluations = 712 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5635 | 1.5635 | 1.5635 | 0.0 | 92.83 Neigh | 0.028295 | 0.028295 | 0.028295 | 0.0 | 1.68 Comm | 0.023345 | 0.023345 | 0.023345 | 0.0 | 1.39 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.0010042 | 0.0010042 | 0.0010042 | 0.0 | 0.06 Other | | 0.06793 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1085862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085862 -17.817044 -17.817044 -12.889067 1.1310418 -0.44160621 -39.356636 -17.817044 0 1085900 -17.818219 -17.818219 -4.9843301 -7.0874636 -3.1353598 -4.7301668 -17.818219 0 1086000 -17.818317 -17.818317 0.018642331 0.032322656 -0.038472989 0.062077327 -17.818317 0 1086100 -17.818317 -17.818317 0.030600522 0.064198756 -0.016932047 0.044534857 -17.818317 0 1086200 -17.818317 -17.818317 -0.00036717018 0.00098512098 -0.00044293672 -0.0016436948 -17.818317 0 1086300 -17.818317 -17.818317 0.0010869091 0.00039808778 0.0012112292 0.0016514103 -17.818317 0 1086400 -17.818317 -17.818317 -0.00081544801 -0.0007670904 -0.0011957897 -0.00048346395 -17.818317 0 1086500 -17.818317 -17.818317 9.8984759e-05 0.00021841543 3.4546561e-05 4.3992282e-05 -17.818317 0 1086504 -17.818317 -17.818317 0.0001411369 0.00013578532 0.00014643944 0.00014118593 -17.818317 0 Loop time of 1.48914 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 = -17.8170437287 -17.8183173655 -17.8183173655 Force two-norm initial, final = 0.170328 1.05209e-06 Force max component initial, final = 0.167474 6.2285e-07 Final line search alpha, max atom move = 1 6.2285e-07 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3806 | 1.3806 | 1.3806 | 0.0 | 92.71 Neigh | 0.029519 | 0.029519 | 0.029519 | 0.0 | 1.98 Comm | 0.019814 | 0.019814 | 0.019814 | 0.0 | 1.33 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00076556 | 0.00076556 | 0.00076556 | 0.0 | 0.05 Other | | 0.05831 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1086504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086504 -17.829817 -17.829817 -14.814235 -1.0526477 -0.28618146 -43.103876 -17.829817 0 1086600 -17.831295 -17.831295 -0.16815001 -0.054621891 -0.1737095 -0.27611865 -17.831295 0 1086700 -17.8313 -17.8313 0.40700799 0.21959832 0.3096098 0.69181587 -17.8313 0 1086800 -17.831301 -17.831301 -0.00089613685 -0.10605335 -0.080673475 0.18403842 -17.831301 0 1086900 -17.831301 -17.831301 0.030068376 0.045320059 -0.092743536 0.13762861 -17.831301 0 1087000 -17.831302 -17.831302 -0.035597255 -0.023402504 0.0027693234 -0.086158584 -17.831302 0 1087100 -17.831302 -17.831302 0.033169565 0.019692962 0.036522104 0.043293631 -17.831302 0 1087200 -17.831302 -17.831302 -0.053325569 -0.080054951 -0.04817073 -0.031751025 -17.831302 0 1087300 -17.831302 -17.831302 0.00056484541 0.0021685527 -0.0012125827 0.00073856625 -17.831302 0 1087400 -17.831302 -17.831302 0.00010400411 9.9721793e-05 -0.00019357541 0.00040586596 -17.831302 0 1087500 -17.831302 -17.831302 3.8404774e-05 -5.9319323e-05 3.8356648e-08 0.00017449529 -17.831302 0 1087561 -17.831302 -17.831302 -6.330459e-07 -7.3928305e-07 -2.7185211e-07 -8.8800254e-07 -17.831302 0 Loop time of 2.4109 on 1 procs for 1057 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8298165114 -17.8313017947 -17.8313017947 Force two-norm initial, final = 0.186272 1.71728e-07 Force max component initial, final = 0.183322 3.4074e-08 Final line search alpha, max atom move = 0.5 1.7037e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2634 | 2.2634 | 2.2634 | 0.0 | 93.88 Neigh | 0.021608 | 0.021608 | 0.021608 | 0.0 | 0.90 Comm | 0.029991 | 0.029991 | 0.029991 | 0.0 | 1.24 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0013328 | 0.0013328 | 0.0013328 | 0.0 | 0.06 Other | | 0.09434 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1087561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087561 -17.843125 -17.843125 -14.574825 -2.2828998 0.35906313 -41.800639 -17.843125 0 1087600 -17.844482 -17.844482 -0.73883226 0.95537264 -1.6907994 -1.4810701 -17.844482 0 1087700 -17.84457 -17.84457 -0.043769379 -0.047545051 0.068066593 -0.15182968 -17.84457 0 1087800 -17.844571 -17.844571 0.095162719 0.1094409 -0.027585026 0.20363229 -17.844571 0 1087900 -17.844572 -17.844572 0.0075126659 0.011578817 0.0036925338 0.0072666467 -17.844572 0 1088000 -17.844572 -17.844572 -0.00093517891 -0.0008947558 -4.8397659e-05 -0.0018623833 -17.844572 0 1088100 -17.844572 -17.844572 -7.8684611e-05 0.00025360806 -0.00025358687 -0.00023607502 -17.844572 0 1088138 -17.844572 -17.844572 -3.8489575e-06 -1.4608234e-05 6.3892591e-06 -3.3278976e-06 -17.844572 0 Loop time of 1.37497 on 1 procs for 577 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8431247575 -17.844571569 -17.844571569 Force two-norm initial, final = 0.180941 8.64211e-08 Force max component initial, final = 0.177675 6.20524e-08 Final line search alpha, max atom move = 1 6.20524e-08 Iterations, force evaluations = 577 1153 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2704 | 1.2704 | 1.2704 | 0.0 | 92.39 Neigh | 0.031232 | 0.031232 | 0.031232 | 0.0 | 2.27 Comm | 0.018594 | 0.018594 | 0.018594 | 0.0 | 1.35 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.0009017 | 0.0009017 | 0.0009017 | 0.0 | 0.07 Other | | 0.05374 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1088138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088138 -17.855574 -17.855574 -12.685616 -2.1756914 1.599252 -37.480408 -17.855574 0 1088200 -17.856684 -17.856684 -0.33733204 -0.19444911 -0.40711992 -0.41042709 -17.856684 0 1088300 -17.856745 -17.856745 0.015697905 0.0032635936 0.027414071 0.016416051 -17.856745 0 1088400 -17.856746 -17.856746 -0.00049450043 -0.007749096 0.0051328246 0.0011327701 -17.856746 0 1088500 -17.856746 -17.856746 -0.0057010783 0.0022446528 -0.01250054 -0.0068473473 -17.856746 0 1088600 -17.856746 -17.856746 -0.00025729075 -0.00023640407 -0.00042428727 -0.00011118091 -17.856746 0 1088672 -17.856746 -17.856746 -0.00021557243 0.00051899117 -0.00030973229 -0.00085597617 -17.856746 0 Loop time of 1.22394 on 1 procs for 534 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8555741976 -17.8567456551 -17.8567456551 Force two-norm initial, final = 0.162404 4.47401e-06 Force max component initial, final = 0.159224 3.63672e-06 Final line search alpha, max atom move = 1 3.63672e-06 Iterations, force evaluations = 534 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1278 | 1.1278 | 1.1278 | 0.0 | 92.14 Neigh | 0.030939 | 0.030939 | 0.030939 | 0.0 | 2.53 Comm | 0.0169 | 0.0169 | 0.0169 | 0.0 | 1.38 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00065732 | 0.00065732 | 0.00065732 | 0.0 | 0.05 Other | | 0.04757 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1088672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088672 -17.865493 -17.865493 -10.287086 -4.8448529 2.9692638 -28.98567 -17.865493 0 1088700 -17.866117 -17.866117 -1.6568977 -1.2504833 -3.0430103 -0.67719956 -17.866117 0 1088800 -17.866185 -17.866185 0.15456544 0.47322014 -0.20246961 0.19294579 -17.866185 0 1088900 -17.866187 -17.866187 -0.023005303 -0.011390094 -0.023800781 -0.033825036 -17.866187 0 1089000 -17.866188 -17.866188 -0.027415285 -0.038150111 -0.012476149 -0.031619595 -17.866188 0 1089100 -17.866188 -17.866188 0.010844064 0.044393643 -0.0006047882 -0.011256663 -17.866188 0 1089200 -17.866188 -17.866188 0.020911454 0.034690409 0.027679468 0.00036448419 -17.866188 0 1089300 -17.866188 -17.866188 0.026230118 0.01855072 0.030577247 0.029562388 -17.866188 0 1089400 -17.866188 -17.866188 0.0068978561 0.0066908225 0.0061378081 0.0078649377 -17.866188 0 1089500 -17.866188 -17.866188 0.00012879669 -0.0020763848 0.00061179614 0.0018509788 -17.866188 0 1089600 -17.866188 -17.866188 -0.00061263072 -0.00034100689 0.00058518122 -0.0020820665 -17.866188 0 1089700 -17.866188 -17.866188 0.00057464145 0.00088011277 0.00017519966 0.00066861194 -17.866188 0 1089800 -17.866188 -17.866188 0.00020954208 0.00028452822 0.00012171708 0.00022238095 -17.866188 0 1089870 -17.866188 -17.866188 6.7294601e-05 -0.00011920309 0.00024969568 7.1391209e-05 -17.866188 0 Loop time of 2.84745 on 1 procs for 1198 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8654928893 -17.8661875891 -17.8661875891 Force two-norm initial, final = 0.127589 1.25653e-06 Force max component initial, final = 0.12308 1.05984e-06 Final line search alpha, max atom move = 1 1.05984e-06 Iterations, force evaluations = 1198 2393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6733 | 2.6733 | 2.6733 | 0.0 | 93.88 Neigh | 0.025862 | 0.025862 | 0.025862 | 0.0 | 0.91 Comm | 0.03505 | 0.03505 | 0.03505 | 0.0 | 1.23 Output | 0.00028563 | 0.00028563 | 0.00028563 | 0.0 | 0.01 Modify | 0.0016689 | 0.0016689 | 0.0016689 | 0.0 | 0.06 Other | | 0.1113 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1089870 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089870 -17.871125 -17.871125 -5.8145437 -6.4380015 4.8633612 -15.868991 -17.871125 0 1089900 -17.871312 -17.871312 0.040702887 0.30872061 0.26468782 -0.45129977 -17.871312 0 1090000 -17.871341 -17.871341 0.11290949 0.095010566 0.16135908 0.082358813 -17.871341 0 1090100 -17.871341 -17.871341 0.0031803992 -0.0059246929 0.049908018 -0.034442127 -17.871341 0 1090200 -17.871341 -17.871341 -0.00063725566 -0.0030958038 0.010503869 -0.0093198324 -17.871341 0 1090287 -17.871341 -17.871341 7.4985515e-06 -0.0003271859 0.00018678709 0.00016289446 -17.871341 0 Loop time of 0.986898 on 1 procs for 417 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8711248351 -17.871341438 -17.871341438 Force two-norm initial, final = 0.076669 2.06595e-06 Force max component initial, final = 0.0673603 1.38861e-06 Final line search alpha, max atom move = 1 1.38861e-06 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91899 | 0.91899 | 0.91899 | 0.0 | 93.12 Neigh | 0.014977 | 0.014977 | 0.014977 | 0.0 | 1.52 Comm | 0.013191 | 0.013191 | 0.013191 | 0.0 | 1.34 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.06 Other | | 0.03904 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 30 Dangerous builds = 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 : 1090287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090287 -17.871595 -17.871595 -0.38771465 -7.5132127 6.767909 -0.41784022 -17.871595 0 1090300 -17.8716 -17.8716 0.003229183 -0.02819325 -0.015394064 0.053274864 -17.8716 0 1090400 -17.8716 -17.8716 7.0210288e-05 -0.0051258232 0.0035452105 0.0017912436 -17.8716 0 1090500 -17.8716 -17.8716 0.0011972447 0.0028096843 0.0021457707 -0.0013637209 -17.8716 0 1090600 -17.8716 -17.8716 -0.00068796304 -0.00016963892 -0.0013497463 -0.00054450387 -17.8716 0 1090700 -17.8716 -17.8716 0.00049588651 0.00018663762 0.00013796237 0.0011630595 -17.8716 0 1090800 -17.8716 -17.8716 -0.0002525273 -0.00046774996 -0.00039539099 0.00010555906 -17.8716 0 1090897 -17.8716 -17.8716 -0.00019550586 -0.00031462318 -0.00031891625 4.7021846e-05 -17.8716 0 Loop time of 1.40389 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 = -17.8715949002 -17.8715997878 -17.8715997878 Force two-norm initial, final = 0.0429517 1.92132e-06 Force max component initial, final = 0.0318849 1.35321e-06 Final line search alpha, max atom move = 1 1.35321e-06 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3305 | 1.3305 | 1.3305 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016545 | 0.016545 | 0.016545 | 0.0 | 1.18 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00075865 | 0.00075865 | 0.00075865 | 0.0 | 0.05 Other | | 0.0559 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090897 -17.867498 -17.867498 4.6531284 -7.8147631 8.0673951 13.706753 -17.867498 0 1090900 -17.867511 -17.867511 1.5020129 0.31080567 0.55646976 3.6387632 -17.867511 0 1091000 -17.867643 -17.867643 -0.10595082 -0.28253601 -0.1787062 0.14338977 -17.867643 0 1091100 -17.867646 -17.867646 0.037433222 0.072111033 0.0094993303 0.030689303 -17.867646 0 1091200 -17.867646 -17.867646 0.0015793798 -0.0064547429 0.0080493013 0.0031435808 -17.867646 0 1091300 -17.867646 -17.867646 -0.0068265433 -0.01024821 0.0050734112 -0.015304831 -17.867646 0 1091400 -17.867646 -17.867646 0.0010644348 0.0030094051 0.00051135394 -0.00032745465 -17.867646 0 1091500 -17.867646 -17.867646 0.00046242879 0.00066053527 0.00016972263 0.00055702846 -17.867646 0 1091562 -17.867646 -17.867646 0.00020388141 9.92456e-05 0.00045840243 5.3996197e-05 -17.867646 0 Loop time of 1.55785 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8674976693 -17.867646182 -17.867646182 Force two-norm initial, final = 0.0760453 2.00604e-06 Force max component initial, final = 0.0581687 1.94541e-06 Final line search alpha, max atom move = 1 1.94541e-06 Iterations, force evaluations = 665 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.463 | 1.463 | 1.463 | 0.0 | 93.91 Neigh | 0.011457 | 0.011457 | 0.011457 | 0.0 | 0.74 Comm | 0.019616 | 0.019616 | 0.019616 | 0.0 | 1.26 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00087428 | 0.00087428 | 0.00087428 | 0.0 | 0.06 Other | | 0.06278 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1091562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091562 -17.860658 -17.860658 8.4384517 -6.4725923 8.4355312 23.352416 -17.860658 0 1091600 -17.861016 -17.861016 1.1600988 3.6344063 1.6505531 -1.8046629 -17.861016 0 1091700 -17.861046 -17.861046 -0.16480353 -0.25436213 -0.06984095 -0.1702075 -17.861046 0 1091800 -17.861048 -17.861048 -0.15692655 -0.18031538 -0.18691862 -0.10354564 -17.861048 0 1091900 -17.861048 -17.861048 -0.043161111 -0.042370594 -0.057292068 -0.029820673 -17.861048 0 1092000 -17.861048 -17.861048 0.010364347 0.0073145479 0.0049313144 0.018847177 -17.861048 0 1092100 -17.861048 -17.861048 -0.0001986647 -0.00020446246 -7.4738288e-05 -0.00031679334 -17.861048 0 1092200 -17.861048 -17.861048 2.4279395e-05 4.3178954e-05 3.8806068e-07 2.9271171e-05 -17.861048 0 1092283 -17.861048 -17.861048 -1.0258226e-08 2.109133e-07 -6.2325797e-07 3.8156999e-07 -17.861048 0 Loop time of 1.73525 on 1 procs for 721 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8606577085 -17.861048359 -17.861048359 Force two-norm initial, final = 0.110574 6.30072e-09 Force max component initial, final = 0.0991199 2.64576e-09 Final line search alpha, max atom move = 0.5 1.32288e-09 Iterations, force evaluations = 721 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6218 | 1.6218 | 1.6218 | 0.0 | 93.46 Neigh | 0.02034 | 0.02034 | 0.02034 | 0.0 | 1.17 Comm | 0.022408 | 0.022408 | 0.022408 | 0.0 | 1.29 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.0009985 | 0.0009985 | 0.0009985 | 0.0 | 0.06 Other | | 0.06955 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1092283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092283 -17.852811 -17.852811 9.6236802 -6.7733882 8.0397695 27.604659 -17.852811 0 1092300 -17.853241 -17.853241 -5.116124 -8.8484925 -1.7786233 -4.7212563 -17.853241 0 1092400 -17.853339 -17.853339 -0.24165824 -0.14691826 -0.2660194 -0.31203706 -17.853339 0 1092500 -17.853339 -17.853339 -0.05075854 -0.018695053 -0.085904503 -0.047676063 -17.853339 0 1092600 -17.853339 -17.853339 5.1980752e-05 -0.00027898831 -0.00052210807 0.00095703864 -17.853339 0 1092700 -17.853339 -17.853339 0.00095905246 0.0012547891 0.0012578744 0.0003644938 -17.853339 0 1092798 -17.853339 -17.853339 9.226398e-05 -0.00062078701 -0.00058360117 0.0014811801 -17.853339 0 Loop time of 1.16599 on 1 procs for 515 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8528110206 -17.8533394742 -17.8533394742 Force two-norm initial, final = 0.127396 7.54672e-06 Force max component initial, final = 0.117198 6.2881e-06 Final line search alpha, max atom move = 1 6.2881e-06 Iterations, force evaluations = 515 1029 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.08 | 1.08 | 1.08 | 0.0 | 92.63 Neigh | 0.022921 | 0.022921 | 0.022921 | 0.0 | 1.97 Comm | 0.0158 | 0.0158 | 0.0158 | 0.0 | 1.36 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.06 Other | | 0.0464 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1092798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092798 -17.845113 -17.845113 9.6953079 -5.8282698 7.1299229 27.784271 -17.845113 0 1092800 -17.845144 -17.845144 -0.5174083 1.0735641 0.70107471 -3.3268637 -17.845144 0 1092900 -17.845636 -17.845636 0.056820222 -0.61146033 0.23539431 0.54652668 -17.845636 0 1093000 -17.845637 -17.845637 -0.0039523335 0.1257092 -0.057701457 -0.07986474 -17.845637 0 1093100 -17.845638 -17.845638 0.015687029 0.0053057759 0.00045264811 0.041302664 -17.845638 0 1093200 -17.845638 -17.845638 -0.067571139 -0.064684112 -0.24795483 0.10992552 -17.845638 0 1093300 -17.845638 -17.845638 -0.039564465 -0.057248824 -0.054519511 -0.0069250599 -17.845638 0 1093400 -17.845638 -17.845638 -0.0014578715 -0.0064063004 0.0025402464 -0.00050756065 -17.845638 0 1093500 -17.845638 -17.845638 -0.00029210197 0.00034593775 -0.0006480859 -0.00057415775 -17.845638 0 1093600 -17.845638 -17.845638 -0.00016155451 4.899868e-05 -0.00029403653 -0.00023962567 -17.845638 0 1093621 -17.845638 -17.845638 -2.7814453e-05 0.00018143514 -0.00022777179 -3.7106719e-05 -17.845638 0 Loop time of 1.92666 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.845112832 -17.8456383521 -17.8456383521 Force two-norm initial, final = 0.1263 1.25687e-06 Force max component initial, final = 0.117995 9.67527e-07 Final line search alpha, max atom move = 1 9.67527e-07 Iterations, force evaluations = 823 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8079 | 1.8079 | 1.8079 | 0.0 | 93.84 Neigh | 0.018441 | 0.018441 | 0.018441 | 0.0 | 0.96 Comm | 0.023721 | 0.023721 | 0.023721 | 0.0 | 1.23 Output | 0.00020385 | 0.00020385 | 0.00020385 | 0.0 | 0.01 Modify | 0.0010705 | 0.0010705 | 0.0010705 | 0.0 | 0.06 Other | | 0.07532 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1093621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093621 -17.83825 -17.83825 8.7717686 -4.7946217 5.9614907 25.148437 -17.83825 0 1093700 -17.838671 -17.838671 0.066441629 -0.00559392 0.13466834 0.070250465 -17.838671 0 1093800 -17.838677 -17.838677 0.0072521399 -0.033187193 0.067452122 -0.01250851 -17.838677 0 1093900 -17.838677 -17.838677 0.020769446 0.018234277 0.026008822 0.018065239 -17.838677 0 1094000 -17.838677 -17.838677 -0.0037034108 0.00029725283 -0.019811993 0.0084045078 -17.838677 0 1094100 -17.838677 -17.838677 4.3491021e-05 0.00042681428 0.00013201678 -0.00042835799 -17.838677 0 1094200 -17.838677 -17.838677 6.1884934e-05 -2.4955064e-06 -0.00011953171 0.00030768202 -17.838677 0 1094225 -17.838677 -17.838677 -0.00048323581 -2.3306301e-05 -0.00047904629 -0.00094735483 -17.838677 0 Loop time of 1.42591 on 1 procs for 604 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 = -17.8382495423 -17.8386771902 -17.8386771902 Force two-norm initial, final = 0.113451 4.57008e-06 Force max component initial, final = 0.106833 4.02431e-06 Final line search alpha, max atom move = 1 4.02431e-06 Iterations, force evaluations = 604 1207 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3039 | 1.3039 | 1.3039 | 0.0 | 91.45 Neigh | 0.015192 | 0.015192 | 0.015192 | 0.0 | 1.07 Comm | 0.020877 | 0.020877 | 0.020877 | 0.0 | 1.46 Output | 0.014874 | 0.014874 | 0.014874 | 0.0 | 1.04 Modify | 0.0024629 | 0.0024629 | 0.0024629 | 0.0 | 0.17 Other | | 0.06855 | | | 4.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 34 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094225 -17.83261 -17.83261 6.8859939 -4.4077103 4.3404649 20.725227 -17.83261 0 1094300 -17.832896 -17.832896 -0.23846853 -0.1817301 -0.32981125 -0.20386425 -17.832896 0 1094400 -17.832898 -17.832898 -0.09727554 -0.13769534 -0.04985727 -0.10427401 -17.832898 0 1094500 -17.832899 -17.832899 -0.088536251 0.069386559 -0.10757678 -0.22741854 -17.832899 0 1094600 -17.832901 -17.832901 -0.057695861 -0.084017488 -0.049462291 -0.039607806 -17.832901 0 1094700 -17.832901 -17.832901 -0.0061083706 -0.012235881 -0.011281651 0.0051924201 -17.832901 0 1094800 -17.832901 -17.832901 -0.002242612 -0.0010503636 -0.0016539017 -0.0040235706 -17.832901 0 1094877 -17.832901 -17.832901 -4.7959989e-05 5.1794151e-05 9.0078312e-05 -0.00028575243 -17.832901 0 Loop time of 1.54383 on 1 procs for 652 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 = -17.8326101052 -17.8329008695 -17.8329008695 Force two-norm initial, final = 0.0933542 1.39408e-06 Force max component initial, final = 0.0880673 1.2142e-06 Final line search alpha, max atom move = 1 1.2142e-06 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4122 | 1.4122 | 1.4122 | 0.0 | 91.47 Neigh | 0.01451 | 0.01451 | 0.01451 | 0.0 | 0.94 Comm | 0.026543 | 0.026543 | 0.026543 | 0.0 | 1.72 Output | 0.0031912 | 0.0031912 | 0.0031912 | 0.0 | 0.21 Modify | 0.0036693 | 0.0036693 | 0.0036693 | 0.0 | 0.24 Other | | 0.08375 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1094877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094877 -17.828338 -17.828338 5.8517277 -2.2380198 3.9094475 15.883755 -17.828338 0 1094900 -17.828488 -17.828488 -0.11303233 -0.70624235 0.56165522 -0.19450985 -17.828488 0 1095000 -17.828509 -17.828509 -0.0047218084 0.0046509113 -0.043750874 0.024934538 -17.828509 0 1095100 -17.828509 -17.828509 -0.011855851 -0.0056118412 -0.0095019767 -0.020453736 -17.828509 0 1095200 -17.82851 -17.82851 0.0043956344 0.031777829 0.02282587 -0.041416795 -17.82851 0 1095300 -17.82851 -17.82851 -0.00073012192 0.0012929741 -0.0060423518 0.002559012 -17.82851 0 1095400 -17.82851 -17.82851 -3.6846713e-06 -1.3818217e-05 2.6603843e-05 -2.3839639e-05 -17.82851 0 1095414 -17.82851 -17.82851 -6.079485e-05 -3.5039222e-05 -9.15772e-05 -5.5768128e-05 -17.82851 0 Loop time of 1.25298 on 1 procs for 537 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 = -17.8283379808 -17.8285095763 -17.8285095763 Force two-norm initial, final = 0.0712685 4.85203e-07 Force max component initial, final = 0.0675098 3.8929e-07 Final line search alpha, max atom move = 1 3.8929e-07 Iterations, force evaluations = 537 1072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0993 | 1.0993 | 1.0993 | 0.0 | 87.73 Neigh | 0.017154 | 0.017154 | 0.017154 | 0.0 | 1.37 Comm | 0.02715 | 0.02715 | 0.02715 | 0.0 | 2.17 Output | 0.018314 | 0.018314 | 0.018314 | 0.0 | 1.46 Modify | 0.0050161 | 0.0050161 | 0.0050161 | 0.0 | 0.40 Other | | 0.08607 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1095414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095414 -17.825541 -17.825541 3.5557737 -1.7296435 2.1761619 10.220803 -17.825541 0 1095500 -17.825612 -17.825612 0.061706554 0.10864699 -0.075718844 0.15219151 -17.825612 0 1095600 -17.825612 -17.825612 0.014824132 -0.034175691 -0.020020449 0.098668535 -17.825612 0 1095700 -17.825612 -17.825612 -0.066618878 -0.109632 -0.019905193 -0.07031944 -17.825612 0 1095800 -17.825612 -17.825612 0.019029936 0.024844462 0.041913868 -0.0096685223 -17.825612 0 1095900 -17.825612 -17.825612 0.059496277 0.049651016 0.063051702 0.065786112 -17.825612 0 1096000 -17.825612 -17.825612 -0.018506539 -0.037352816 -0.018382335 0.00021553344 -17.825612 0 1096100 -17.825612 -17.825612 -0.0058591041 0.00075458696 -0.0011237754 -0.017208124 -17.825612 0 1096173 -17.825612 -17.825612 5.7263769e-05 6.2266116e-05 -0.00013882245 0.00024834764 -17.825612 0 Loop time of 1.9318 on 1 procs for 759 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 = -17.8255407522 -17.825612356 -17.825612356 Force two-norm initial, final = 0.0457236 1.52467e-06 Force max component initial, final = 0.0434493 1.05573e-06 Final line search alpha, max atom move = 1 1.05573e-06 Iterations, force evaluations = 759 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4196 | 1.4196 | 1.4196 | 0.0 | 73.49 Neigh | 0.0034297 | 0.0034297 | 0.0034297 | 0.0 | 0.18 Comm | 0.022912 | 0.022912 | 0.022912 | 0.0 | 1.19 Output | 0.0001533 | 0.0001533 | 0.0001533 | 0.0 | 0.01 Modify | 0.0018234 | 0.0018234 | 0.0018234 | 0.0 | 0.09 Other | | 0.4839 | | | 25.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 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 : 1096173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096173 -17.82429 -17.82429 1.208578 -0.68360557 -0.087829533 4.3971692 -17.82429 0 1096200 -17.824302 -17.824302 0.10953081 0.1922602 0.060063645 0.076268578 -17.824302 0 1096300 -17.824304 -17.824304 0.027414642 -0.12155326 0.25511966 -0.051322477 -17.824304 0 1096400 -17.824304 -17.824304 -0.010182278 -0.021511256 0.0077706688 -0.016806245 -17.824304 0 1096500 -17.824304 -17.824304 -0.0061689971 -0.0084481609 -0.0077913195 -0.002267511 -17.824304 0 1096600 -17.824304 -17.824304 -0.0015117571 -0.0027535788 0.0011805685 -0.002962261 -17.824304 0 1096700 -17.824304 -17.824304 -0.0014102883 -0.012061109 0.0046236571 0.0032065867 -17.824304 0 1096800 -17.824304 -17.824304 0.0010782561 0.00079892796 0.0016621871 0.00077365333 -17.824304 0 1096878 -17.824304 -17.824304 7.452665e-06 -1.3765539e-05 0.0001077943 -7.1670767e-05 -17.824304 0 Loop time of 1.28302 on 1 procs for 705 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8242902567 -17.8243037122 -17.8243037122 Force two-norm initial, final = 0.0192276 6.76441e-07 Force max component initial, final = 0.0186949 4.58323e-07 Final line search alpha, max atom move = 0.5 2.29161e-07 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2129 | 1.2129 | 1.2129 | 0.0 | 94.53 Neigh | 0.0035441 | 0.0035441 | 0.0035441 | 0.0 | 0.28 Comm | 0.015774 | 0.015774 | 0.015774 | 0.0 | 1.23 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.0006547 | 0.0006547 | 0.0006547 | 0.0 | 0.05 Other | | 0.05005 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096878 -17.824566 -17.824566 -0.35202704 0.20582573 -0.19909476 -1.0628121 -17.824566 0 1096900 -17.824567 -17.824567 0.069278536 0.069770422 0.14900036 -0.010935171 -17.824567 0 1097000 -17.824567 -17.824567 -0.0078183658 -0.010210234 -0.00096084121 -0.012284022 -17.824567 0 1097100 -17.824567 -17.824567 0.0022433021 0.0037359467 -0.0061086342 0.0091025938 -17.824567 0 1097141 -17.824567 -17.824567 -0.0007614888 -0.00022429163 -0.0011154421 -0.00094473268 -17.824567 0 Loop time of 0.486041 on 1 procs for 263 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 = -17.8245660876 -17.8245668982 -17.8245668982 Force two-norm initial, final = 0.00475364 6.96494e-06 Force max component initial, final = 0.00451884 4.74255e-06 Final line search alpha, max atom move = 1 4.74255e-06 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46102 | 0.46102 | 0.46102 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0057654 | 0.0057654 | 0.0057654 | 0.0 | 1.19 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.05 Other | | 0.01895 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1097141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097141 -17.82632 -17.82632 -1.8371482 1.2829242 -0.47865517 -6.3157135 -17.82632 0 1097200 -17.826347 -17.826347 0.042711853 0.083587961 0.20405125 -0.15950365 -17.826347 0 1097300 -17.826348 -17.826348 0.039170077 -0.23671784 0.1599057 0.19432238 -17.826348 0 1097400 -17.826349 -17.826349 0.014098526 -0.025214213 0.01561528 0.05189451 -17.826349 0 1097500 -17.826349 -17.826349 -0.028480508 -0.029353518 -0.034058191 -0.022029814 -17.826349 0 1097600 -17.826349 -17.826349 0.0011671988 0.0010860426 0.00089763968 0.0015179141 -17.826349 0 1097700 -17.826349 -17.826349 4.3352631e-07 -9.1634428e-07 1.2447992e-06 9.7212397e-07 -17.826349 0 1097734 -17.826349 -17.826349 1.2619192e-06 1.6160846e-06 1.1101993e-06 1.0594737e-06 -17.826349 0 Loop time of 1.14275 on 1 procs for 593 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.826319824 -17.826348887 -17.826348887 Force two-norm initial, final = 0.027917 1.38778e-08 Force max component initial, final = 0.0268526 6.87058e-09 Final line search alpha, max atom move = 1 6.87058e-09 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0815 | 1.0815 | 1.0815 | 0.0 | 94.64 Neigh | 0.0027797 | 0.0027797 | 0.0027797 | 0.0 | 0.24 Comm | 0.014381 | 0.014381 | 0.014381 | 0.0 | 1.26 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.05 Other | | 0.04345 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1097734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097734 -17.829521 -17.829521 -4.3527024 1.5407744 -2.8778796 -11.721002 -17.829521 0 1097800 -17.829619 -17.829619 -0.0012148306 -0.5960919 0.25855468 0.33389272 -17.829619 0 1097900 -17.829621 -17.829621 -0.0233988 0.31137881 -0.20676474 -0.17481047 -17.829621 0 1098000 -17.829622 -17.829622 -0.069688439 -0.11560702 0.009181083 -0.10263938 -17.829622 0 1098100 -17.829622 -17.829622 0.011367829 -0.069725392 0.24066483 -0.13683595 -17.829622 0 1098200 -17.829623 -17.829623 -0.0068224553 -0.013015009 -0.001125753 -0.0063266034 -17.829623 0 1098300 -17.829623 -17.829623 4.2167242e-05 0.0016210095 -0.0016356515 0.00014114367 -17.829623 0 1098400 -17.829623 -17.829623 1.7289056e-06 -2.47613e-06 5.5949906e-06 2.0678563e-06 -17.829623 0 1098440 -17.829623 -17.829623 5.1624073e-09 1.6695649e-09 -3.058455e-07 3.1966315e-07 -17.829623 0 Loop time of 1.27875 on 1 procs for 706 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8295205576 -17.8296225932 -17.8296225932 Force two-norm initial, final = 0.0525369 2.60617e-08 Force max component initial, final = 0.049831 5.46946e-09 Final line search alpha, max atom move = 0.5 2.73473e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2059 | 1.2059 | 1.2059 | 0.0 | 94.30 Neigh | 0.0069318 | 0.0069318 | 0.0069318 | 0.0 | 0.54 Comm | 0.01665 | 0.01665 | 0.01665 | 0.0 | 1.30 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00067139 | 0.00067139 | 0.00067139 | 0.0 | 0.05 Other | | 0.04851 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098440 -17.834155 -17.834155 -5.626927 2.906198 -3.4782442 -16.308735 -17.834155 0 1098500 -17.834351 -17.834351 -0.067797124 -0.37852589 -0.63920768 0.81434219 -17.834351 0 1098600 -17.834353 -17.834353 -0.1790142 -0.14550372 -0.27318563 -0.11835325 -17.834353 0 1098700 -17.834354 -17.834354 -0.08070999 0.010944643 -0.17133039 -0.081744225 -17.834354 0 1098800 -17.834356 -17.834356 0.26207242 0.80927495 0.28248809 -0.30554577 -17.834356 0 1098900 -17.834357 -17.834357 0.0044801162 0.0032510897 -0.0015479871 0.011737246 -17.834357 0 1099000 -17.834357 -17.834357 0.0025213918 0.0014571387 0.0032950595 0.0028119774 -17.834357 0 1099100 -17.834357 -17.834357 0.0078033124 0.0055559853 0.0028351526 0.015018799 -17.834357 0 1099200 -17.834357 -17.834357 -0.00014850516 -0.00037480106 -2.2782195e-05 -4.7932223e-05 -17.834357 0 1099277 -17.834357 -17.834357 9.3092727e-05 0.00015535457 0.00018671453 -6.2790918e-05 -17.834357 0 Loop time of 1.51593 on 1 procs for 837 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 = -17.8341552662 -17.8343568734 -17.8343568734 Force two-norm initial, final = 0.0730879 1.07796e-06 Force max component initial, final = 0.0693248 7.93541e-07 Final line search alpha, max atom move = 1 7.93541e-07 Iterations, force evaluations = 837 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4285 | 1.4285 | 1.4285 | 0.0 | 94.23 Neigh | 0.0097556 | 0.0097556 | 0.0097556 | 0.0 | 0.64 Comm | 0.019722 | 0.019722 | 0.019722 | 0.0 | 1.30 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00075793 | 0.00075793 | 0.00075793 | 0.0 | 0.05 Other | | 0.05702 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1099277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099277 -17.840142 -17.840142 -5.9510735 5.3111071 -3.9324172 -19.23191 -17.840142 0 1099300 -17.84041 -17.84041 -0.12996067 0.30642732 -0.23188823 -0.46442109 -17.84041 0 1099400 -17.840438 -17.840438 -0.68149905 -0.94240363 -0.30786127 -0.79423225 -17.840438 0 1099500 -17.840443 -17.840443 -0.26171351 -0.21756553 -0.43179573 -0.13577927 -17.840443 0 1099600 -17.840443 -17.840443 0.092223231 0.15469634 0.059413924 0.062559431 -17.840443 0 1099700 -17.840444 -17.840444 -0.0057939781 0.069818598 0.043765352 -0.13096588 -17.840444 0 1099800 -17.840444 -17.840444 -0.0069231915 0.0033462661 0.0035403836 -0.027656224 -17.840444 0 1099900 -17.840444 -17.840444 -0.011416479 -0.0028028793 -0.0037827216 -0.027663836 -17.840444 0 1100000 -17.840444 -17.840444 -0.022710633 -0.024387971 -0.02012879 -0.023615138 -17.840444 0 1100100 -17.840444 -17.840444 0.00092642128 0.0031686649 0.001973706 -0.0023631071 -17.840444 0 1100200 -17.840444 -17.840444 0.01106178 0.002142354 0.0071559252 0.023887059 -17.840444 0 1100300 -17.840444 -17.840444 -0.00088034276 -0.0012655695 -0.0014712085 9.5749796e-05 -17.840444 0 1100371 -17.840444 -17.840444 -0.00024971318 -0.00026110362 -0.00038619544 -0.00010184047 -17.840444 0 Loop time of 2.01962 on 1 procs for 1094 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 = -17.8401422051 -17.8404439717 -17.8404439717 Force two-norm initial, final = 0.08786 2.35809e-06 Force max component initial, final = 0.081734 1.641e-06 Final line search alpha, max atom move = 1 1.641e-06 Iterations, force evaluations = 1094 2185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.903 | 1.903 | 1.903 | 0.0 | 94.22 Neigh | 0.0085075 | 0.0085075 | 0.0085075 | 0.0 | 0.42 Comm | 0.026066 | 0.026066 | 0.026066 | 0.0 | 1.29 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.0010092 | 0.0010092 | 0.0010092 | 0.0 | 0.05 Other | | 0.08089 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1100371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100371 -17.847157 -17.847157 -8.1255121 4.5693811 -5.55113 -23.394787 -17.847157 0 1100400 -17.847547 -17.847547 -0.44798106 -0.34164858 -0.93800789 -0.064286713 -17.847547 0 1100500 -17.847589 -17.847589 -0.0053924848 0.33820304 0.016226845 -0.37060734 -17.847589 0 1100600 -17.84759 -17.84759 0.0068889795 0.0172053 -0.014648577 0.018110215 -17.84759 0 1100700 -17.84759 -17.84759 0.0018401863 -0.0034644105 -0.0019021086 0.010887078 -17.84759 0 1100800 -17.84759 -17.84759 -0.00025569707 -0.0050187282 0.0045748016 -0.00032316464 -17.84759 0 1100900 -17.84759 -17.84759 -4.2374102e-06 -3.8440539e-05 -4.3563367e-06 3.0084645e-05 -17.84759 0 1100966 -17.84759 -17.84759 -4.9626883e-06 -4.0963958e-05 -1.3714627e-05 3.9790519e-05 -17.84759 0 Loop time of 1.1653 on 1 procs for 595 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.84715705 -17.8475899661 -17.8475899661 Force two-norm initial, final = 0.105644 2.5183e-07 Force max component initial, final = 0.099404 1.73988e-07 Final line search alpha, max atom move = 1 1.73988e-07 Iterations, force evaluations = 595 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0869 | 1.0869 | 1.0869 | 0.0 | 93.28 Neigh | 0.017656 | 0.017656 | 0.017656 | 0.0 | 1.52 Comm | 0.015961 | 0.015961 | 0.015961 | 0.0 | 1.37 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.05 Other | | 0.04405 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 45 Dangerous builds = 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 : 1100966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100966 -17.854836 -17.854836 -8.6270876 4.3988491 -5.4864982 -24.793614 -17.854836 0 1101000 -17.855283 -17.855283 -0.22143895 -0.42964349 -0.76052558 0.52585222 -17.855283 0 1101100 -17.855344 -17.855344 -1.5762787 -2.0011313 -2.6437961 -0.083908661 -17.855344 0 1101200 -17.855345 -17.855345 0.017323525 -0.024652324 -0.05096632 0.12758922 -17.855345 0 1101300 -17.855345 -17.855345 0.0098109996 0.0081577043 0.0061039085 0.015171386 -17.855345 0 1101400 -17.855345 -17.855345 -4.5195869e-06 7.9711408e-05 8.4101718e-05 -0.00017737189 -17.855345 0 1101476 -17.855345 -17.855345 1.1191375e-05 5.9931226e-06 5.0953927e-06 2.2485611e-05 -17.855345 0 Loop time of 0.934417 on 1 procs for 510 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8548357107 -17.8553453252 -17.8553453252 Force two-norm initial, final = 0.111256 1.02855e-07 Force max component initial, final = 0.105317 9.55177e-08 Final line search alpha, max atom move = 1 9.55177e-08 Iterations, force evaluations = 510 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86718 | 0.86718 | 0.86718 | 0.0 | 92.80 Neigh | 0.018075 | 0.018075 | 0.018075 | 0.0 | 1.93 Comm | 0.012537 | 0.012537 | 0.012537 | 0.0 | 1.34 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.05 Other | | 0.03603 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1101476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101476 -17.862288 -17.862288 -7.4190279 6.4669465 -6.2163689 -22.507661 -17.862288 0 1101500 -17.862674 -17.862674 4.2964617 6.146844 2.124361 4.6181802 -17.862674 0 1101600 -17.862711 -17.862711 0.080652968 0.050426517 -0.50345086 0.69498325 -17.862711 0 1101700 -17.862715 -17.862715 -0.21587185 -0.44502042 0.042397218 -0.24499236 -17.862715 0 1101800 -17.862717 -17.862717 0.21873164 0.014454728 0.47317769 0.1685625 -17.862717 0 1101900 -17.862719 -17.862719 -0.006747436 -0.010829938 0.001207824 -0.010620194 -17.862719 0 1102000 -17.862719 -17.862719 -0.0032053667 -0.0053627653 0.00082113459 -0.0050744693 -17.862719 0 1102100 -17.862719 -17.862719 -9.3496325e-05 1.088813e-05 9.9718319e-05 -0.00039109542 -17.862719 0 1102115 -17.862719 -17.862719 0.0001381243 -0.00012745847 0.00013260967 0.00040922169 -17.862719 0 Loop time of 1.08531 on 1 procs for 639 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 = -17.8622878129 -17.8627191458 -17.8627191458 Force two-norm initial, final = 0.10459 1.91569e-06 Force max component initial, final = 0.0955764 1.73785e-06 Final line search alpha, max atom move = 1 1.73785e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0142 | 1.0142 | 1.0142 | 0.0 | 93.44 Neigh | 0.014294 | 0.014294 | 0.014294 | 0.0 | 1.32 Comm | 0.01438 | 0.01438 | 0.01438 | 0.0 | 1.32 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.06 Other | | 0.04174 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 40 Dangerous builds = 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 : 1102115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102115 -17.868184 -17.868184 -6.6834688 5.860407 -7.5024112 -18.408402 -17.868184 0 1102200 -17.868467 -17.868467 0.012980687 -0.36652436 -0.12973177 0.53519819 -17.868467 0 1102300 -17.868472 -17.868472 -0.047907895 -0.089072166 -0.032733986 -0.021917532 -17.868472 0 1102400 -17.868472 -17.868472 0.004537553 -0.019541604 -0.016175236 0.049329499 -17.868472 0 1102500 -17.868472 -17.868472 0.0031688176 -0.01070154 0.0082514132 0.01195658 -17.868472 0 1102600 -17.868472 -17.868472 -5.8642274e-05 -0.0063990884 -0.0060495061 0.012272668 -17.868472 0 1102700 -17.868472 -17.868472 0.0017088822 0.0025332466 0.00087176382 0.0017216363 -17.868472 0 1102800 -17.868472 -17.868472 -0.00021120488 0.00096811726 -0.0011187481 -0.00048298375 -17.868472 0 1102900 -17.868472 -17.868472 0.0008180856 0.00058604107 0.00055092497 0.0013172908 -17.868472 0 1103000 -17.868472 -17.868472 0.00052297437 0.00029540661 0.00094238004 0.00033113645 -17.868472 0 1103076 -17.868472 -17.868472 -4.2348894e-05 -4.9632344e-05 -5.4773397e-05 -2.2640941e-05 -17.868472 0 Loop time of 1.69127 on 1 procs for 961 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8681840834 -17.8684719865 -17.8684719865 Force two-norm initial, final = 0.0892512 3.39505e-07 Force max component initial, final = 0.0781494 2.32509e-07 Final line search alpha, max atom move = 1 2.32509e-07 Iterations, force evaluations = 961 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5906 | 1.5906 | 1.5906 | 0.0 | 94.05 Neigh | 0.012481 | 0.012481 | 0.012481 | 0.0 | 0.74 Comm | 0.021536 | 0.021536 | 0.021536 | 0.0 | 1.27 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.01 Modify | 0.00086403 | 0.00086403 | 0.00086403 | 0.0 | 0.05 Other | | 0.06565 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1103076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103076 -17.870908 -17.870908 -2.7027256 7.3632399 -7.2663321 -8.2050845 -17.870908 0 1103100 -17.870961 -17.870961 0.18482862 0.049176318 0.25964194 0.2456676 -17.870961 0 1103200 -17.870966 -17.870966 0.0089758514 -0.011693133 0.23403362 -0.19541293 -17.870966 0 1103300 -17.870967 -17.870967 0.071627229 0.18575565 -0.047009335 0.076135376 -17.870967 0 1103400 -17.870967 -17.870967 1.93161e-05 -0.00025269201 -0.00022743236 0.00053807267 -17.870967 0 1103500 -17.870967 -17.870967 -9.1123917e-05 -8.2084261e-06 -0.0003444449 7.9281578e-05 -17.870967 0 1103600 -17.870967 -17.870967 -0.00016823099 -0.00029038461 -5.6372921e-05 -0.00015793544 -17.870967 0 1103649 -17.870967 -17.870967 3.8848873e-05 -9.8176627e-05 0.00021642562 -1.7023704e-06 -17.870967 0 Loop time of 0.962 on 1 procs for 573 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8709076387 -17.8709667096 -17.8709667096 Force two-norm initial, final = 0.0564429 1.01182e-06 Force max component initial, final = 0.0348248 9.18641e-07 Final line search alpha, max atom move = 1 9.18641e-07 Iterations, force evaluations = 573 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90717 | 0.90717 | 0.90717 | 0.0 | 94.30 Neigh | 0.0054188 | 0.0054188 | 0.0054188 | 0.0 | 0.56 Comm | 0.011966 | 0.011966 | 0.011966 | 0.0 | 1.24 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.06 Other | | 0.03681 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1103649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103649 -17.868831 -17.868831 2.5906328 7.3323496 -6.2274802 6.667029 -17.868831 0 1103700 -17.868867 -17.868867 0.51132114 1.067234 0.14525478 0.32147459 -17.868867 0 1103800 -17.868868 -17.868868 -0.032616361 -0.036770098 -0.046407737 -0.014671249 -17.868868 0 1103900 -17.868868 -17.868868 0.0027957194 0.0073233934 0.027729456 -0.026665691 -17.868868 0 1104000 -17.868868 -17.868868 0.0019871722 0.0010852213 0.0033173577 0.0015589376 -17.868868 0 1104100 -17.868868 -17.868868 -0.0012559541 -0.0019042626 -0.0020925792 0.00022897942 -17.868868 0 1104187 -17.868868 -17.868868 -0.0004105613 -0.0013598869 0.00057565024 -0.0004474472 -17.868868 0 Loop time of 0.994167 on 1 procs for 538 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 = -17.8688309805 -17.8688681506 -17.8688681506 Force two-norm initial, final = 0.049974 6.73071e-06 Force max component initial, final = 0.031118 5.77097e-06 Final line search alpha, max atom move = 1 5.77097e-06 Iterations, force evaluations = 538 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94052 | 0.94052 | 0.94052 | 0.0 | 94.60 Neigh | 0.0024271 | 0.0024271 | 0.0024271 | 0.0 | 0.24 Comm | 0.012023 | 0.012023 | 0.012023 | 0.0 | 1.21 Output | 7.2718e-05 | 7.2718e-05 | 7.2718e-05 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.08 Other | | 0.03837 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1104187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104187 -17.861664 -17.861664 8.4964751 6.7540468 -4.8678467 23.603225 -17.861664 0 1104200 -17.861984 -17.861984 1.4260119 7.2621796 -0.66768756 -2.3164562 -17.861984 0 1104300 -17.862065 -17.862065 -0.015517692 -0.041725232 -0.021682796 0.016854952 -17.862065 0 1104400 -17.862065 -17.862065 0.0035787717 0.0061675913 0.00061965228 0.0039490716 -17.862065 0 1104500 -17.862065 -17.862065 0.004872421 0.0095060183 -0.02125796 0.026369205 -17.862065 0 1104600 -17.862065 -17.862065 0.0035931762 0.0034904154 0.0018654734 0.0054236397 -17.862065 0 1104700 -17.862065 -17.862065 0.00015258631 0.00037103151 0.00087493538 -0.00078820794 -17.862065 0 1104786 -17.862065 -17.862065 0.00047819888 2.4653921e-05 0.0022107646 -0.00080082183 -17.862065 0 Loop time of 1.10877 on 1 procs for 599 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 = -17.8616642067 -17.8620654041 -17.8620654041 Force two-norm initial, final = 0.107986 9.99596e-06 Force max component initial, final = 0.100178 9.38634e-06 Final line search alpha, max atom move = 1 9.38634e-06 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0422 | 1.0422 | 1.0422 | 0.0 | 93.99 Neigh | 0.0098693 | 0.0098693 | 0.0098693 | 0.0 | 0.89 Comm | 0.013807 | 0.013807 | 0.013807 | 0.0 | 1.25 Output | 0.0001123 | 0.0001123 | 0.0001123 | 0.0 | 0.01 Modify | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.05 Other | | 0.04223 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1104786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1104786 -17.850588 -17.850588 13.15169 4.0043834 -2.9436835 38.394369 -17.850588 0 1104800 -17.851393 -17.851393 1.1345781 1.0457036 1.228134 1.1298967 -17.851393 0 1104900 -17.85156 -17.85156 -0.2622732 -0.28751845 0.70104364 -1.2003448 -17.85156 0 1105000 -17.851575 -17.851575 0.38631164 0.53572653 0.098246427 0.52496197 -17.851575 0 1105100 -17.85158 -17.85158 -0.27595713 -0.73609401 0.22445771 -0.3162351 -17.85158 0 1105200 -17.851586 -17.851586 0.18073852 0.050488366 0.17822874 0.31349845 -17.851586 0 1105300 -17.851586 -17.851586 0.055335067 0.011947211 0.068075573 0.085982417 -17.851586 0 1105400 -17.851587 -17.851587 0.019799591 0.022732831 0.030989834 0.0056761084 -17.851587 0 1105500 -17.851587 -17.851587 0.023995849 0.011872217 0.035601909 0.024513421 -17.851587 0 1105600 -17.851587 -17.851587 0.000294846 -0.00036107124 0.0014063976 -0.00016078835 -17.851587 0 1105686 -17.851587 -17.851587 -5.2171983e-05 0.00011799486 -0.00011476643 -0.00015974437 -17.851587 0 Loop time of 1.74357 on 1 procs for 900 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8505878496 -17.8515865768 -17.8515865768 Force two-norm initial, final = 0.167317 1.07322e-06 Force max component initial, final = 0.162997 6.78099e-07 Final line search alpha, max atom move = 1 6.78099e-07 Iterations, force evaluations = 900 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6408 | 1.6408 | 1.6408 | 0.0 | 94.10 Neigh | 0.013624 | 0.013624 | 0.013624 | 0.0 | 0.78 Comm | 0.021394 | 0.021394 | 0.021394 | 0.0 | 1.23 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00088263 | 0.00088263 | 0.00088263 | 0.0 | 0.05 Other | | 0.06677 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 36 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1105686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105686 -17.837528 -17.837528 16.638342 2.8575589 -1.2906597 48.348127 -17.837528 0 1105700 -17.838744 -17.838744 1.0899109 1.1452411 1.0378368 1.0866549 -17.838744 0 1105800 -17.839032 -17.839032 -0.00075188523 -0.18985362 0.69679302 -0.50919506 -17.839032 0 1105900 -17.839033 -17.839033 -0.00091402464 -0.0040554456 -0.0063521723 0.0076655439 -17.839033 0 1106000 -17.839033 -17.839033 0.0029634672 0.0031419326 0.0045852413 0.0011632277 -17.839033 0 1106100 -17.839033 -17.839033 0.0021550773 0.001436123 0.0011666607 0.0038624482 -17.839033 0 1106200 -17.839033 -17.839033 -0.00025445607 -0.00056970124 -0.00069757514 0.00050390817 -17.839033 0 1106228 -17.839033 -17.839033 -8.056276e-05 2.7891024e-05 7.1411946e-05 -0.00034099125 -17.839033 0 Loop time of 0.962469 on 1 procs for 542 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8375279288 -17.8390334431 -17.8390334431 Force two-norm initial, final = 0.209418 1.77383e-06 Force max component initial, final = 0.205333 1.44805e-06 Final line search alpha, max atom move = 1 1.44805e-06 Iterations, force evaluations = 542 1080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89228 | 0.89228 | 0.89228 | 0.0 | 92.71 Neigh | 0.020297 | 0.020297 | 0.020297 | 0.0 | 2.11 Comm | 0.012967 | 0.012967 | 0.012967 | 0.0 | 1.35 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.05 Other | | 0.03637 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 53 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106228 -17.82424 -17.82424 18.426928 2.1951559 0.46566786 52.619961 -17.82424 0 1106300 -17.825908 -17.825908 0.06475469 0.1397373 -0.056956638 0.11148341 -17.825908 0 1106400 -17.825963 -17.825963 0.094853839 0.014163281 0.1005948 0.16980344 -17.825963 0 1106500 -17.825963 -17.825963 -0.017088326 -0.010606623 -0.058408758 0.017750402 -17.825963 0 1106600 -17.825963 -17.825963 0.0028524472 0.0026921768 -0.015117774 0.020982939 -17.825963 0 1106700 -17.825963 -17.825963 -0.010209464 -0.0033024091 -0.022612826 -0.0047131587 -17.825963 0 1106800 -17.825963 -17.825963 -0.00082108903 0.0072567722 0.00075647581 -0.010476515 -17.825963 0 1106900 -17.825963 -17.825963 -0.00093969273 -0.0040325426 0.0093220184 -0.008108554 -17.825963 0 1107000 -17.825963 -17.825963 0.0018243659 -0.0033386139 -0.0032506628 0.012062374 -17.825963 0 1107100 -17.825963 -17.825963 0.0014810348 0.001510291 0.0013900361 0.0015427774 -17.825963 0 1107176 -17.825963 -17.825963 8.4244633e-05 -0.00010397622 0.00011884649 0.00023786362 -17.825963 0 Loop time of 1.64914 on 1 procs for 948 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8242396067 -17.8259630156 -17.8259630156 Force two-norm initial, final = 0.227653 1.253e-06 Force max component initial, final = 0.223587 1.01065e-06 Final line search alpha, max atom move = 1 1.01065e-06 Iterations, force evaluations = 948 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5392 | 1.5392 | 1.5392 | 0.0 | 93.33 Neigh | 0.023555 | 0.023555 | 0.023555 | 0.0 | 1.43 Comm | 0.021847 | 0.021847 | 0.021847 | 0.0 | 1.32 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.05 Other | | 0.0635 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 57 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107176 -17.811803 -17.811803 17.519125 0.37160213 0.36271565 51.823056 -17.811803 0 1107200 -17.813247 -17.813247 0.64671123 0.14642814 0.87367711 0.92002843 -17.813247 0 1107300 -17.81344 -17.81344 0.048805925 0.85756737 -0.53218684 -0.17896276 -17.81344 0 1107400 -17.813443 -17.813443 0.0042977406 -0.0060019065 0.012199925 0.0066952034 -17.813443 0 1107500 -17.813444 -17.813444 -0.029110693 -0.024187711 0.0097096464 -0.072854015 -17.813444 0 1107600 -17.813444 -17.813444 -0.0028512688 -0.0023563153 -0.00018222328 -0.0060152679 -17.813444 0 1107700 -17.813444 -17.813444 -0.003850904 -0.0012696976 -0.0032797977 -0.0070032168 -17.813444 0 1107800 -17.813444 -17.813444 -0.0004057216 -0.00082380709 -0.0012836269 0.00089026917 -17.813444 0 1107900 -17.813444 -17.813444 -0.00046090703 -0.0049334575 0.0034368043 0.00011393214 -17.813444 0 1108000 -17.813444 -17.813444 6.3555152e-05 0.00013426023 0.00016057671 -0.00010417149 -17.813444 0 1108052 -17.813444 -17.813444 -3.5323616e-05 -6.8484144e-05 -3.7962692e-05 4.7598691e-07 -17.813444 0 Loop time of 1.55741 on 1 procs for 876 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8118028817 -17.8134435793 -17.8134435793 Force two-norm initial, final = 0.224026 3.33652e-07 Force max component initial, final = 0.220326 2.91352e-07 Final line search alpha, max atom move = 1 2.91352e-07 Iterations, force evaluations = 876 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4529 | 1.4529 | 1.4529 | 0.0 | 93.29 Neigh | 0.023152 | 0.023152 | 0.023152 | 0.0 | 1.49 Comm | 0.020586 | 0.020586 | 0.020586 | 0.0 | 1.32 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00075984 | 0.00075984 | 0.00075984 | 0.0 | 0.05 Other | | 0.05989 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 68 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1108052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108052 -17.800697 -17.800697 16.06149 -1.8958441 1.071483 49.008831 -17.800697 0 1108100 -17.80205 -17.80205 -0.4261111 -0.43681738 -0.40916505 -0.43235088 -17.80205 0 1108200 -17.802125 -17.802125 -0.50077396 -0.8504527 -0.88055433 0.22868514 -17.802125 0 1108300 -17.802126 -17.802126 0.041513835 -0.055255707 0.20113075 -0.02133354 -17.802126 0 1108400 -17.802126 -17.802126 0.047080241 0.057520139 0.0352076 0.048512983 -17.802126 0 1108500 -17.802126 -17.802126 0.014627201 0.011464692 0.014643074 0.017773838 -17.802126 0 1108600 -17.802126 -17.802126 0.018066042 0.0097584106 -0.0038640498 0.048303766 -17.802126 0 1108700 -17.802126 -17.802126 -7.8849312e-05 -0.00093301295 -0.00046239643 0.0011588614 -17.802126 0 1108800 -17.802126 -17.802126 0.00018115039 -0.00016621808 0.00034145251 0.00036821675 -17.802126 0 1108900 -17.802126 -17.802126 0.00015812586 3.5722999e-05 0.00022661681 0.00021203777 -17.802126 0 1109000 -17.802126 -17.802126 8.0622948e-06 3.6558733e-06 -4.9348553e-07 2.1024497e-05 -17.802126 0 1109028 -17.802126 -17.802126 -2.1615536e-06 1.6843958e-05 8.4690757e-06 -3.1797695e-05 -17.802126 0 Loop time of 1.86893 on 1 procs for 976 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 = -17.8006974231 -17.8021259952 -17.8021259952 Force two-norm initial, final = 0.21196 1.5807e-07 Force max component initial, final = 0.208479 1.35261e-07 Final line search alpha, max atom move = 1 1.35261e-07 Iterations, force evaluations = 976 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.746 | 1.746 | 1.746 | 0.0 | 93.42 Neigh | 0.023315 | 0.023315 | 0.023315 | 0.0 | 1.25 Comm | 0.026454 | 0.026454 | 0.026454 | 0.0 | 1.42 Output | 0.00020719 | 0.00020719 | 0.00020719 | 0.0 | 0.01 Modify | 0.00096297 | 0.00096297 | 0.00096297 | 0.0 | 0.05 Other | | 0.07199 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 64 Dangerous builds = 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 : 1109028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109028 -17.805185 -17.805185 -3.8381379 -0.88797606 1.197016 -11.823454 -17.805185 0 1109100 -17.805284 -17.805284 0.04223934 0.0073987057 0.062584023 0.05673529 -17.805284 0 1109200 -17.805286 -17.805286 -0.00060938563 -0.0025414646 0.00042014562 0.00029316211 -17.805286 0 1109300 -17.805286 -17.805286 -0.005318992 -0.0014407914 -0.014339991 -0.00017619391 -17.805286 0 1109400 -17.805286 -17.805286 8.5486657e-05 -0.0012572369 0.00095936571 0.00055433118 -17.805286 0 1109472 -17.805286 -17.805286 4.3615346e-05 -2.3326009e-05 9.3371905e-05 6.0800143e-05 -17.805286 0 Loop time of 0.815665 on 1 procs for 444 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 = -17.8051847631 -17.8052857719 -17.8052857719 Force two-norm initial, final = 0.051512 6.31988e-07 Force max component initial, final = 0.0503235 3.97348e-07 Final line search alpha, max atom move = 1 3.97348e-07 Iterations, force evaluations = 444 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76635 | 0.76635 | 0.76635 | 0.0 | 93.95 Neigh | 0.007411 | 0.007411 | 0.007411 | 0.0 | 0.91 Comm | 0.010247 | 0.010247 | 0.010247 | 0.0 | 1.26 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.05 Other | | 0.03121 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1109472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109472 -17.794314 -17.794314 13.297636 -3.0653466 0.74447216 42.213781 -17.794314 0 1109500 -17.79529 -17.79529 -0.17369504 1.5037818 -3.5072808 1.4824139 -17.79529 0 1109600 -17.795403 -17.795403 -0.1555478 -0.12711073 -0.17098633 -0.16854634 -17.795403 0 1109700 -17.795403 -17.795403 0.0075940433 0.016148006 -0.0084465145 0.015080638 -17.795403 0 1109800 -17.795404 -17.795404 0.01978005 0.040537276 0.041191824 -0.022388949 -17.795404 0 1109900 -17.795404 -17.795404 0.043118462 0.040289968 0.011332322 0.077733097 -17.795404 0 1110000 -17.795404 -17.795404 0.0026560417 0.001635664 0.0022941986 0.0040382624 -17.795404 0 1110100 -17.795404 -17.795404 0.0011378739 -0.00036468987 0.0019721272 0.0018061842 -17.795404 0 1110200 -17.795404 -17.795404 8.2499648e-06 -0.00012114033 0.00012023171 2.5658512e-05 -17.795404 0 Loop time of 1.44495 on 1 procs for 728 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7943139941 -17.7954035978 -17.7954035978 Force two-norm initial, final = 0.183 1.08311e-06 Force max component initial, final = 0.179645 5.15809e-07 Final line search alpha, max atom move = 0.5 2.57905e-07 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3594 | 1.3594 | 1.3594 | 0.0 | 94.08 Neigh | 0.012112 | 0.012112 | 0.012112 | 0.0 | 0.84 Comm | 0.017646 | 0.017646 | 0.017646 | 0.0 | 1.22 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.05 Other | | 0.05498 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 30 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110200 -17.78612 -17.78612 11.723991 -2.491986 0.92736062 36.736598 -17.78612 0 1110300 -17.786946 -17.786946 -0.17063774 -0.21681789 -0.09965546 -0.19543988 -17.786946 0 1110400 -17.786948 -17.786948 -0.032623824 -0.00022778319 -0.018630162 -0.079013527 -17.786948 0 1110500 -17.786948 -17.786948 -0.024641837 0.0079345659 -0.015310235 -0.066549841 -17.786948 0 1110600 -17.786949 -17.786949 0.0013394752 -0.012773061 -0.014600159 0.031391646 -17.786949 0 1110700 -17.786949 -17.786949 -0.0021789071 -0.00051756804 -0.00093910297 -0.0050800504 -17.786949 0 1110800 -17.786949 -17.786949 -0.0025312221 -0.0023182228 -0.0024529186 -0.0028225249 -17.786949 0 1110900 -17.786949 -17.786949 -0.0021734226 -0.0034049489 -0.0036019161 0.00048659703 -17.786949 0 1111000 -17.786949 -17.786949 -1.2474397e-05 -8.1828384e-05 0.00019203719 -0.000147632 -17.786949 0 1111100 -17.786949 -17.786949 2.9323987e-05 3.0253528e-05 9.3072608e-05 -3.5354177e-05 -17.786949 0 1111156 -17.786949 -17.786949 1.3092231e-05 4.860291e-06 1.8608252e-05 1.5808152e-05 -17.786949 0 Loop time of 1.73658 on 1 procs for 956 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7861204415 -17.786948661 -17.786948661 Force two-norm initial, final = 0.159242 1.06165e-07 Force max component initial, final = 0.156409 7.92564e-08 Final line search alpha, max atom move = 1 7.92564e-08 Iterations, force evaluations = 956 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6295 | 1.6295 | 1.6295 | 0.0 | 93.83 Neigh | 0.01816 | 0.01816 | 0.01816 | 0.0 | 1.05 Comm | 0.021892 | 0.021892 | 0.021892 | 0.0 | 1.26 Output | 0.00014734 | 0.00014734 | 0.00014734 | 0.0 | 0.01 Modify | 0.00089216 | 0.00089216 | 0.00089216 | 0.0 | 0.05 Other | | 0.06599 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1111156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111156 -17.779353 -17.779353 8.9593149 -3.0213099 0.32176392 29.577491 -17.779353 0 1111200 -17.779897 -17.779897 -2.2002491 -1.0631278 -3.1340805 -2.4035391 -17.779897 0 1111300 -17.779928 -17.779928 -0.27544756 -0.13981159 -0.27556523 -0.41096587 -17.779928 0 1111400 -17.77993 -17.77993 0.043054243 0.038104919 0.096002851 -0.0049450428 -17.77993 0 1111500 -17.77993 -17.77993 0.080261707 0.17030445 0.078244399 -0.0077637253 -17.77993 0 1111600 -17.779931 -17.779931 -0.11183565 -0.17399092 -0.040493142 -0.12102289 -17.779931 0 1111700 -17.779931 -17.779931 -0.0050130872 -0.0024880667 -0.0099138961 -0.0026372988 -17.779931 0 1111800 -17.779931 -17.779931 -0.00098579479 -0.0032326213 0.00039182382 -0.00011658688 -17.779931 0 1111900 -17.779931 -17.779931 0.0003077509 -0.0013199201 0.0013391626 0.00090401018 -17.779931 0 1111949 -17.779931 -17.779931 2.5988637e-05 -5.7973594e-05 0.00011376469 2.2174818e-05 -17.779931 0 Loop time of 1.41287 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 = -17.7793534574 -17.7799314528 -17.7799314528 Force two-norm initial, final = 0.128656 6.23128e-07 Force max component initial, final = 0.125982 4.84727e-07 Final line search alpha, max atom move = 1 4.84727e-07 Iterations, force evaluations = 793 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3293 | 1.3293 | 1.3293 | 0.0 | 94.08 Neigh | 0.011265 | 0.011265 | 0.011265 | 0.0 | 0.80 Comm | 0.017573 | 0.017573 | 0.017573 | 0.0 | 1.24 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00072765 | 0.00072765 | 0.00072765 | 0.0 | 0.05 Other | | 0.05389 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1111949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111949 -17.773998 -17.773998 6.9534479 -2.7174055 0.15614651 23.421603 -17.773998 0 1112000 -17.774346 -17.774346 -0.43226707 0.052559579 -0.65851628 -0.6908445 -17.774346 0 1112100 -17.774356 -17.774356 0.21581192 0.14913122 0.28365949 0.21464504 -17.774356 0 1112200 -17.774356 -17.774356 0.064424359 0.073367634 0.051054911 0.068850532 -17.774356 0 1112300 -17.774357 -17.774357 -0.029699138 -0.0090585323 -0.05668486 -0.023354021 -17.774357 0 1112400 -17.774357 -17.774357 -0.0055886704 -0.03106987 0.022373115 -0.008069256 -17.774357 0 1112500 -17.774357 -17.774357 -0.00021964536 -0.0005032452 -0.00048962491 0.00033393403 -17.774357 0 1112600 -17.774357 -17.774357 -6.7761469e-06 -0.00023543413 -0.00023963594 0.00045474164 -17.774357 0 1112655 -17.774357 -17.774357 -2.6094969e-09 -9.0907054e-08 6.526506e-08 1.7813503e-08 -17.774357 0 Loop time of 1.25633 on 1 procs for 706 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7739975344 -17.7743569118 -17.7743569118 Force two-norm initial, final = 0.102058 8.62385e-08 Force max component initial, final = 0.0997981 1.94185e-08 Final line search alpha, max atom move = 0.5 9.70927e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.182 | 1.182 | 1.182 | 0.0 | 94.08 Neigh | 0.0099854 | 0.0099854 | 0.0099854 | 0.0 | 0.79 Comm | 0.015772 | 0.015772 | 0.015772 | 0.0 | 1.26 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.04779 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1112655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112655 -17.769942 -17.769942 5.7983734 -1.6772281 0.47995276 18.592396 -17.769942 0 1112700 -17.77015 -17.77015 0.95945562 -0.65574938 2.4708476 1.0632687 -17.77015 0 1112800 -17.770159 -17.770159 0.018642374 0.063696512 -0.14146342 0.13369403 -17.770159 0 1112900 -17.77016 -17.77016 0.09088526 0.093302109 0.076092617 0.10326105 -17.77016 0 1113000 -17.770161 -17.770161 -0.024751443 0.024467673 -0.079877265 -0.018844738 -17.770161 0 1113100 -17.770161 -17.770161 0.00019891531 0.0001401112 -0.0010511233 0.0015077581 -17.770161 0 1113200 -17.770161 -17.770161 -0.00028640451 0.00019389845 -0.00042936242 -0.00062374957 -17.770161 0 1113295 -17.770161 -17.770161 -5.4283996e-06 -6.8661868e-06 -5.3133185e-06 -4.1056935e-06 -17.770161 0 Loop time of 1.22515 on 1 procs for 640 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.769941692 -17.7701610748 -17.7701610748 Force two-norm initial, final = 0.0807555 5.53274e-08 Force max component initial, final = 0.0792428 2.92717e-08 Final line search alpha, max atom move = 1 2.92717e-08 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1494 | 1.1494 | 1.1494 | 0.0 | 93.82 Neigh | 0.012606 | 0.012606 | 0.012606 | 0.0 | 1.03 Comm | 0.015383 | 0.015383 | 0.015383 | 0.0 | 1.26 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.05 Other | | 0.04702 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1113295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113295 -17.767171 -17.767171 3.9603549 -1.1884356 0.32129863 12.748202 -17.767171 0 1113300 -17.76723 -17.76723 -13.610079 -14.907062 -15.394669 -10.528506 -17.76723 0 1113400 -17.767272 -17.767272 -0.13938352 0.21840159 -0.16764542 -0.46890673 -17.767272 0 1113500 -17.767274 -17.767274 -0.01196972 0.078565459 0.090342095 -0.20481671 -17.767274 0 1113600 -17.767275 -17.767275 -0.035503023 -0.092938428 0.10376921 -0.11733985 -17.767275 0 1113700 -17.767276 -17.767276 0.070168887 0.022726077 0.07159632 0.11618427 -17.767276 0 1113800 -17.767276 -17.767276 -0.0025165744 0.0070041827 0.0020832305 -0.016637136 -17.767276 0 1113900 -17.767276 -17.767276 0.0011214016 0.0028868477 0.00030884597 0.00016851124 -17.767276 0 1114000 -17.767276 -17.767276 1.908366e-06 -4.711923e-06 1.9784156e-05 -9.3471351e-06 -17.767276 0 1114100 -17.767276 -17.767276 -0.0001488946 -0.00016661266 -0.00027415722 -5.9139203e-06 -17.767276 0 1114130 -17.767276 -17.767276 4.8208814e-05 4.0541541e-05 -6.3599906e-06 0.00011044489 -17.767276 0 Loop time of 1.56934 on 1 procs for 835 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 = -17.7671709537 -17.7672757053 -17.7672757053 Force two-norm initial, final = 0.0553894 6.39944e-07 Force max component initial, final = 0.0543467 4.70837e-07 Final line search alpha, max atom move = 1 4.70837e-07 Iterations, force evaluations = 835 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.483 | 1.483 | 1.483 | 0.0 | 94.50 Neigh | 0.0068815 | 0.0068815 | 0.0068815 | 0.0 | 0.44 Comm | 0.018947 | 0.018947 | 0.018947 | 0.0 | 1.21 Output | 0.00015807 | 0.00015807 | 0.00015807 | 0.0 | 0.01 Modify | 0.00076509 | 0.00076509 | 0.00076509 | 0.0 | 0.05 Other | | 0.05964 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1114130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114130 -17.765628 -17.765628 2.1976935 -0.66235361 0.16544055 7.0899936 -17.765628 0 1114200 -17.765659 -17.765659 -0.05205011 -0.12087218 0.006435567 -0.041713714 -17.765659 0 1114300 -17.76566 -17.76566 -0.05321525 -0.03865436 -0.056503726 -0.064487664 -17.76566 0 1114400 -17.76566 -17.76566 -0.11994411 -0.1701568 -0.079712742 -0.10996278 -17.76566 0 1114500 -17.765661 -17.765661 0.00030021624 -0.0020119718 0.0082651811 -0.0053525606 -17.765661 0 1114600 -17.765661 -17.765661 0.00956101 0.0038852339 0.027619286 -0.0028214901 -17.765661 0 1114700 -17.765661 -17.765661 -0.00010141231 0.00062746721 0.0014742247 -0.0024059288 -17.765661 0 1114800 -17.765661 -17.765661 -0.00073279419 0.001397567 0.0008139606 -0.0044099102 -17.765661 0 1114900 -17.765661 -17.765661 -0.0026695944 -0.0018899178 -0.0017393488 -0.0043795165 -17.765661 0 1115000 -17.765661 -17.765661 2.8280202e-05 0.0004505817 0.00037480993 -0.00074055103 -17.765661 0 1115100 -17.765661 -17.765661 0.00090932034 0.0011410834 0.0011113166 0.00047556103 -17.765661 0 1115200 -17.765661 -17.765661 0.00011039121 6.3207625e-05 7.1811988e-05 0.00019615402 -17.765661 0 1115207 -17.765661 -17.765661 0.00022192932 7.9467568e-05 0.00019992246 0.00038639794 -17.765661 0 Loop time of 2.10531 on 1 procs for 1077 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 = -17.7656277389 -17.7656606913 -17.7656606913 Force two-norm initial, final = 0.0308062 2.16587e-06 Force max component initial, final = 0.0302301 1.64751e-06 Final line search alpha, max atom move = 1 1.64751e-06 Iterations, force evaluations = 1077 2152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9949 | 1.9949 | 1.9949 | 0.0 | 94.76 Neigh | 0.0031235 | 0.0031235 | 0.0031235 | 0.0 | 0.15 Comm | 0.024728 | 0.024728 | 0.024728 | 0.0 | 1.17 Output | 0.00021195 | 0.00021195 | 0.00021195 | 0.0 | 0.01 Modify | 0.0010259 | 0.0010259 | 0.0010259 | 0.0 | 0.05 Other | | 0.0813 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115207 -17.76529 -17.76529 0.49854891 -0.12641149 0.014010114 1.6080481 -17.76529 0 1115300 -17.765292 -17.765292 0.040173367 0.13588896 0.0294676 -0.044836463 -17.765292 0 1115400 -17.765292 -17.765292 -0.00015415397 0.00070628284 -0.002375263 0.0012065182 -17.765292 0 1115500 -17.765292 -17.765292 -0.0013802258 -0.0015158544 0.0019660818 -0.0045909048 -17.765292 0 1115547 -17.765292 -17.765292 0.00040445376 -0.00078202626 0.0019226859 7.2701595e-05 -17.765292 0 Loop time of 0.615926 on 1 procs for 340 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 = -17.765290103 -17.7652918294 -17.7652918294 Force two-norm initial, final = 0.00697747 9.59658e-06 Force max component initial, final = 0.00685697 8.19879e-06 Final line search alpha, max atom move = 1 8.19879e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58241 | 0.58241 | 0.58241 | 0.0 | 94.56 Neigh | 0.0015957 | 0.0015957 | 0.0015957 | 0.0 | 0.26 Comm | 0.00757 | 0.00757 | 0.00757 | 0.0 | 1.23 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.05 Other | | 0.024 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115547 -17.766154 -17.766154 -1.1518149 0.39608645 -0.13153633 -3.7199948 -17.766154 0 1115600 -17.766162 -17.766162 0.005871261 -0.039853563 0.030358943 0.027108402 -17.766162 0 1115700 -17.766163 -17.766163 -0.010684722 0.002703281 -0.012387865 -0.022369583 -17.766163 0 1115800 -17.766163 -17.766163 -7.2457156e-05 -0.00013010818 -2.5466091e-05 -6.1797202e-05 -17.766163 0 1115900 -17.766163 -17.766163 -4.2087765e-07 5.3016411e-06 -4.0390554e-06 -2.5252186e-06 -17.766163 0 1115902 -17.766163 -17.766163 -4.3887653e-08 -6.4081327e-08 -5.3489377e-08 -1.4092254e-08 -17.766163 0 Loop time of 0.630493 on 1 procs for 355 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.766153827 -17.7661632008 -17.7661632008 Force two-norm initial, final = 0.016189 2.04987e-08 Force max component initial, final = 0.015863 4.53383e-09 Final line search alpha, max atom move = 0.5 2.26692e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59663 | 0.59663 | 0.59663 | 0.0 | 94.63 Neigh | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.23 Comm | 0.0080776 | 0.0080776 | 0.0080776 | 0.0 | 1.28 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.01 Modify | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.05 Other | | 0.02398 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15530 ave 15530 max 15530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15530 Ave neighs/atom = 133.879 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1115902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115902 -17.768233 -17.768233 -2.7686082 0.8877568 -0.27649646 -8.9170849 -17.768233 0 1116000 -17.768288 -17.768288 -0.017637838 -0.053627915 0.098996901 -0.098282501 -17.768288 0 1116100 -17.768288 -17.768288 0.0025119876 5.9060448e-05 -0.005743341 0.013220244 -17.768288 0 1116200 -17.768288 -17.768288 -0.015059742 0.025183288 -0.023168397 -0.047194117 -17.768288 0 1116300 -17.768288 -17.768288 -0.0054360579 0.0025765702 -0.01223467 -0.0066500739 -17.768288 0 1116400 -17.768288 -17.768288 0.0019285224 0.010496045 -0.0055871006 0.00087662289 -17.768288 0 1116500 -17.768288 -17.768288 0.0033785567 0.0046732412 0.0021499109 0.003312518 -17.768288 0 1116600 -17.768288 -17.768288 0.00033194807 0.0023969582 -0.0018409313 0.00043981728 -17.768288 0 1116700 -17.768288 -17.768288 -3.9862821e-05 -9.5823324e-05 1.5309496e-05 -3.9074635e-05 -17.768288 0 1116708 -17.768288 -17.768288 1.09783e-05 4.789855e-05 0.00010199744 -0.00011696109 -17.768288 0 Loop time of 1.40164 on 1 procs for 806 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7682326496 -17.7682876474 -17.7682876474 Force two-norm initial, final = 0.0387747 8.00358e-07 Force max component initial, final = 0.0380228 4.98725e-07 Final line search alpha, max atom move = 1 4.98725e-07 Iterations, force evaluations = 806 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3253 | 1.3253 | 1.3253 | 0.0 | 94.56 Neigh | 0.0037105 | 0.0037105 | 0.0037105 | 0.0 | 0.26 Comm | 0.018155 | 0.018155 | 0.018155 | 0.0 | 1.30 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.05 Other | | 0.05362 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 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 : 1116708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116708 -17.771557 -17.771557 -4.3634117 1.3266611 -0.41479214 -14.002104 -17.771557 0 1116800 -17.771694 -17.771694 -0.041733689 -0.054389314 -0.057917505 -0.01289425 -17.771694 0 1116900 -17.771696 -17.771696 0.0018379835 -0.00012247625 0.00050686015 0.0051295666 -17.771696 0 1117000 -17.771696 -17.771696 -0.012672446 -0.046942525 -0.0088832551 0.017808443 -17.771696 0 1117100 -17.771696 -17.771696 5.7372491e-05 -0.0011282149 0.0012349671 6.536522e-05 -17.771696 0 1117124 -17.771696 -17.771696 -2.1961108e-05 0.00035030129 -0.00022989558 -0.00018628904 -17.771696 0 Loop time of 0.753437 on 1 procs for 416 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.771557229 -17.7716955833 -17.7716955833 Force two-norm initial, final = 0.0608544 2.03429e-06 Force max component initial, final = 0.0596984 1.49322e-06 Final line search alpha, max atom move = 1 1.49322e-06 Iterations, force evaluations = 416 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70825 | 0.70825 | 0.70825 | 0.0 | 94.00 Neigh | 0.0062544 | 0.0062544 | 0.0062544 | 0.0 | 0.83 Comm | 0.0098557 | 0.0098557 | 0.0098557 | 0.0 | 1.31 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.05 Other | | 0.02859 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 16 Dangerous builds = 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 : 1117124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117124 -17.776172 -17.776172 -5.9448122 1.6925106 -0.54699513 -18.979952 -17.776172 0 1117200 -17.77642 -17.77642 -0.32312399 -0.02131872 -0.7416646 -0.20638865 -17.77642 0 1117300 -17.776432 -17.776432 -0.027768341 -0.045985774 0.00053129396 -0.037850543 -17.776432 0 1117400 -17.776432 -17.776432 -0.00090733403 -0.0073382778 0.0095151467 -0.004898871 -17.776432 0 1117500 -17.776432 -17.776432 -0.00029488831 -0.00071480503 0.0017902969 -0.0019601568 -17.776432 0 1117506 -17.776432 -17.776432 -0.00030467984 -0.00043665695 -0.00071811575 0.00024073318 -17.776432 0 Loop time of 0.676259 on 1 procs for 382 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7761720656 -17.7764315803 -17.7764315803 Force two-norm initial, final = 0.0824416 4.88395e-06 Force max component initial, final = 0.0809064 3.06042e-06 Final line search alpha, max atom move = 1 3.06042e-06 Iterations, force evaluations = 382 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62535 | 0.62535 | 0.62535 | 0.0 | 92.47 Neigh | 0.015424 | 0.015424 | 0.015424 | 0.0 | 2.28 Comm | 0.0097187 | 0.0097187 | 0.0097187 | 0.0 | 1.44 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.05 Other | | 0.02536 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1117506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117506 -17.782151 -17.782151 -6.7748256 2.9093945 -0.51496767 -22.718904 -17.782151 0 1117600 -17.782535 -17.782535 -0.23288876 0.26424778 -0.54740808 -0.41550597 -17.782535 0 1117700 -17.782548 -17.782548 -0.21432564 -0.17119378 -0.33689951 -0.13488362 -17.782548 0 1117800 -17.782548 -17.782548 -0.083219376 -0.1413411 0.013801911 -0.12211894 -17.782548 0 1117900 -17.782549 -17.782549 0.020372029 0.025383586 0.014326032 0.021406467 -17.782549 0 1118000 -17.782549 -17.782549 0.0005894361 -0.0011282835 -0.00060102737 0.0034976192 -17.782549 0 1118100 -17.782549 -17.782549 -0.001752497 -0.0029487417 -0.0038744087 0.0015656594 -17.782549 0 1118200 -17.782549 -17.782549 -0.0027690103 -0.00030526919 -0.0022531817 -0.00574858 -17.782549 0 1118296 -17.782549 -17.782549 -1.9106485e-06 -2.3175175e-05 6.4420084e-06 1.1001221e-05 -17.782549 0 Loop time of 1.50896 on 1 procs for 790 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7821509938 -17.7825488285 -17.7825488285 Force two-norm initial, final = 0.0991644 1.6659e-07 Force max component initial, final = 0.0968197 9.87297e-08 Final line search alpha, max atom move = 0.5 4.93649e-08 Iterations, force evaluations = 790 1579 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4052 | 1.4052 | 1.4052 | 0.0 | 93.12 Neigh | 0.025542 | 0.025542 | 0.025542 | 0.0 | 1.69 Comm | 0.020414 | 0.020414 | 0.020414 | 0.0 | 1.35 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.05 Other | | 0.05698 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 67 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118296 -17.789542 -17.789542 -9.0683494 2.0587223 -0.7764087 -28.487362 -17.789542 0 1118300 -17.789724 -17.789724 2.2595761 13.555111 23.84971 -30.626093 -17.789724 0 1118400 -17.790147 -17.790147 -0.38818964 -0.67038468 -0.53372661 0.03954238 -17.790147 0 1118500 -17.790152 -17.790152 -0.0068815751 -0.0041247487 -0.0052599595 -0.011260017 -17.790152 0 1118600 -17.790152 -17.790152 -0.002830238 -0.0014551192 -0.0025112684 -0.0045243264 -17.790152 0 1118700 -17.790152 -17.790152 -0.0011008765 0.0024914903 -0.0013239876 -0.0044701321 -17.790152 0 1118800 -17.790152 -17.790152 0.0024987253 0.0054078754 0.0002273475 0.0018609531 -17.790152 0 1118900 -17.790152 -17.790152 2.6331336e-05 0.00040111803 -0.00043325737 0.00011113334 -17.790152 0 1118908 -17.790152 -17.790152 0.0002396832 0.00071747831 0.00034763348 -0.00034606221 -17.790152 0 Loop time of 1.15122 on 1 procs for 612 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 = -17.789541557 -17.7901523996 -17.7901523996 Force two-norm initial, final = 0.123546 3.70865e-06 Force max component initial, final = 0.121366 3.05538e-06 Final line search alpha, max atom move = 1 3.05538e-06 Iterations, force evaluations = 612 1223 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0743 | 1.0743 | 1.0743 | 0.0 | 93.32 Neigh | 0.017635 | 0.017635 | 0.017635 | 0.0 | 1.53 Comm | 0.015433 | 0.015433 | 0.015433 | 0.0 | 1.34 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.05 Other | | 0.04321 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 1118908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118908 -17.798357 -17.798357 -10.542431 2.0280742 -0.8377834 -32.817584 -17.798357 0 1119000 -17.799167 -17.799167 0.67049486 0.30962105 0.73785513 0.9640084 -17.799167 0 1119100 -17.799187 -17.799187 0.14396244 0.12520798 0.29503648 0.011642873 -17.799187 0 1119200 -17.799187 -17.799187 -0.034751845 -0.031237776 0.013019026 -0.086036786 -17.799187 0 1119300 -17.799187 -17.799187 0.0017851527 0.0010936288 0.0025581985 0.001703631 -17.799187 0 1119400 -17.799187 -17.799187 0.0019061333 0.00089076095 0.0023096953 0.0025179437 -17.799187 0 1119500 -17.799187 -17.799187 -0.0039523303 -0.0037516603 -0.0053865034 -0.0027188271 -17.799187 0 1119600 -17.799187 -17.799187 0.00036112388 4.4186038e-05 0.001035675 3.5106428e-06 -17.799187 0 1119700 -17.799187 -17.799187 0.00013124846 0.00017991443 -0.00014827343 0.00036210437 -17.799187 0 1119749 -17.799187 -17.799187 2.5123119e-06 -0.0001507812 -1.1508853e-05 0.00016982699 -17.799187 0 Loop time of 1.68298 on 1 procs for 841 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 = -17.7983573392 -17.799186928 -17.799186928 Force two-norm initial, final = 0.142211 1.04528e-06 Force max component initial, final = 0.13976 7.23253e-07 Final line search alpha, max atom move = 1 7.23253e-07 Iterations, force evaluations = 841 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5741 | 1.5741 | 1.5741 | 0.0 | 93.53 Neigh | 0.019621 | 0.019621 | 0.019621 | 0.0 | 1.17 Comm | 0.021982 | 0.021982 | 0.021982 | 0.0 | 1.31 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.05 Other | | 0.06624 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 1119749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119749 -17.808593 -17.808593 -12.281424 1.3610437 -0.65026424 -37.555052 -17.808593 0 1119800 -17.809601 -17.809601 0.075866668 0.68323923 0.36935358 -0.82499281 -17.809601 0 1119900 -17.809673 -17.809673 0.089069985 0.19344477 0.13675568 -0.062990493 -17.809673 0 1120000 -17.809673 -17.809673 0.012966216 -0.027031001 0.03145918 0.034470468 -17.809673 0 1120100 -17.809673 -17.809673 0.057054649 0.049169088 0.032554952 0.089439907 -17.809673 0 1120200 -17.809674 -17.809674 -0.0015095111 -0.0026985578 -0.0027878549 0.00095787939 -17.809674 0 1120300 -17.809674 -17.809674 -0.00047672351 0.00099095558 0.0010957559 -0.003516882 -17.809674 0 1120400 -17.809674 -17.809674 0.004814903 0.0035440852 0.0034477574 0.0074528663 -17.809674 0 1120449 -17.809674 -17.809674 -0.0011051584 -0.0012306493 -0.0012331325 -0.00085169323 -17.809674 0 Loop time of 1.31203 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8085928104 -17.8096735325 -17.8096735325 Force two-norm initial, final = 0.162395 8.52422e-06 Force max component initial, final = 0.159864 5.2468e-06 Final line search alpha, max atom move = 1 5.2468e-06 Iterations, force evaluations = 700 1399 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.219 | 1.219 | 1.219 | 0.0 | 92.91 Neigh | 0.024481 | 0.024481 | 0.024481 | 0.0 | 1.87 Comm | 0.017477 | 0.017477 | 0.017477 | 0.0 | 1.33 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00062704 | 0.00062704 | 0.00062704 | 0.0 | 0.05 Other | | 0.0503 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120449 -17.820211 -17.820211 -12.690722 1.3033661 -0.71545868 -38.660075 -17.820211 0 1120500 -17.821375 -17.821375 0.27173055 0.89818175 0.55752744 -0.64051754 -17.821375 0 1120600 -17.821441 -17.821441 0.15943108 0.38875242 0.36365765 -0.27411683 -17.821441 0 1120700 -17.821442 -17.821442 0.014885596 0.039977522 -0.038730296 0.043409562 -17.821442 0 1120800 -17.821442 -17.821442 0.024565123 0.036671937 0.024987193 0.012036239 -17.821442 0 1120900 -17.821442 -17.821442 0.0039203378 0.010415855 0.013594703 -0.012249545 -17.821442 0 1121000 -17.821442 -17.821442 0.00029475562 0.00080079417 -0.0012506659 0.0013341386 -17.821442 0 1121042 -17.821442 -17.821442 6.7506502e-05 9.6605219e-05 -0.00019054238 0.00029645667 -17.821442 0 Loop time of 1.0463 on 1 procs for 593 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8202107715 -17.8214420842 -17.8214420842 Force two-norm initial, final = 0.167356 2.28979e-06 Force max component initial, final = 0.164485 1.26137e-06 Final line search alpha, max atom move = 1 1.26137e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97113 | 0.97113 | 0.97113 | 0.0 | 92.82 Neigh | 0.020098 | 0.020098 | 0.020098 | 0.0 | 1.92 Comm | 0.014268 | 0.014268 | 0.014268 | 0.0 | 1.36 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.05 Other | | 0.04021 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 53 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 : 1121042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121042 -17.832671 -17.832671 -14.783145 -1.1914036 -1.2294425 -41.928587 -17.832671 0 1121100 -17.834015 -17.834015 0.35607718 -0.60107488 1.4813638 0.18794259 -17.834015 0 1121200 -17.83407 -17.83407 -0.27548834 -0.42844295 -0.15431402 -0.24370807 -17.83407 0 1121300 -17.834072 -17.834072 -0.0097066904 -0.20656153 0.1055677 0.071873758 -17.834072 0 1121400 -17.834072 -17.834072 0.050296345 0.69459964 -0.12693998 -0.41677062 -17.834072 0 1121500 -17.834073 -17.834073 0.030143587 0.015481812 0.047636453 0.027312498 -17.834073 0 1121600 -17.834073 -17.834073 -0.0046995327 -0.019636217 0.010614283 -0.0050766644 -17.834073 0 1121700 -17.834073 -17.834073 -0.0051441368 0.011514188 -0.0018243101 -0.025122288 -17.834073 0 1121800 -17.834074 -17.834074 0.0044266931 0.0026842251 0.014884393 -0.0042885386 -17.834074 0 1121900 -17.834074 -17.834074 0.0010839914 0.0013586272 0.00070677061 0.0011865763 -17.834074 0 1121991 -17.834074 -17.834074 0.0001141487 3.8527199e-05 0.00046865278 -0.00016473387 -17.834074 0 Loop time of 1.70227 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8326708518 -17.834073504 -17.834073504 Force two-norm initial, final = 0.181278 2.33682e-06 Force max component initial, final = 0.178299 1.99191e-06 Final line search alpha, max atom move = 1 1.99191e-06 Iterations, force evaluations = 949 1897 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5975 | 1.5975 | 1.5975 | 0.0 | 93.84 Neigh | 0.017856 | 0.017856 | 0.017856 | 0.0 | 1.05 Comm | 0.021428 | 0.021428 | 0.021428 | 0.0 | 1.26 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00085402 | 0.00085402 | 0.00085402 | 0.0 | 0.05 Other | | 0.06448 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 1121991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121991 -17.845304 -17.845304 -13.80909 -1.9882643 0.066940232 -39.505947 -17.845304 0 1122000 -17.846159 -17.846159 -2.0162486 -0.29299566 -0.018731439 -5.7370187 -17.846159 0 1122100 -17.846588 -17.846588 1.1913821 0.066459405 1.3732707 2.1344161 -17.846588 0 1122200 -17.846592 -17.846592 0.018166495 0.011805843 0.09513337 -0.052439726 -17.846592 0 1122300 -17.846592 -17.846592 0.005700203 0.014228889 0.019491389 -0.016619669 -17.846592 0 1122400 -17.846592 -17.846592 -0.037418588 -0.01419808 -0.018606641 -0.079451044 -17.846592 0 1122500 -17.846592 -17.846592 0.00049128309 0.0012744437 -0.00055092777 0.00075033334 -17.846592 0 1122600 -17.846592 -17.846592 0.00062557414 0.00096802794 0.00061025317 0.0002984413 -17.846592 0 1122700 -17.846592 -17.846592 1.0214675e-05 -0.00016249844 0.0001426784 5.0464064e-05 -17.846592 0 1122779 -17.846592 -17.846592 -7.2808142e-06 -2.3624476e-05 2.4856932e-05 -2.3074899e-05 -17.846592 0 Loop time of 1.56353 on 1 procs for 788 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 = -17.8453039793 -17.8465920707 -17.8465920707 Force two-norm initial, final = 0.170964 1.76713e-07 Force max component initial, final = 0.167902 1.05592e-07 Final line search alpha, max atom move = 1 1.05592e-07 Iterations, force evaluations = 788 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4603 | 1.4603 | 1.4603 | 0.0 | 93.40 Neigh | 0.023489 | 0.023489 | 0.023489 | 0.0 | 1.50 Comm | 0.019574 | 0.019574 | 0.019574 | 0.0 | 1.25 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.05 Other | | 0.05928 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 53 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122779 -17.856559 -17.856559 -11.424314 -1.7578353 1.316133 -33.831239 -17.856559 0 1122800 -17.857415 -17.857415 -2.4847989 -1.4888227 -3.1371144 -2.8284597 -17.857415 0 1122900 -17.85751 -17.85751 0.0010948948 0.052541136 0.0020523622 -0.051308814 -17.85751 0 1123000 -17.857511 -17.857511 -0.13491552 -0.21393576 -0.19614204 0.00533125 -17.857511 0 1123100 -17.857511 -17.857511 0.004037207 0.038763768 0.023020462 -0.049672608 -17.857511 0 1123200 -17.857512 -17.857512 0.022373713 0.001907499 0.019978319 0.045235321 -17.857512 0 1123300 -17.857512 -17.857512 0.0070167982 0.0076918047 0.0097638289 0.0035947609 -17.857512 0 1123400 -17.857512 -17.857512 0.017955252 0.0079395327 0.023521984 0.022404239 -17.857512 0 1123500 -17.857512 -17.857512 0.0019901471 -0.0080281976 0.031553699 -0.01755506 -17.857512 0 1123600 -17.857512 -17.857512 0.00083836369 0.0018159188 0.00019855051 0.0005006218 -17.857512 0 1123700 -17.857512 -17.857512 7.3952695e-05 0.00022542497 -0.00011669064 0.00011312375 -17.857512 0 1123800 -17.857512 -17.857512 0.00031388099 0.00080561978 0.00037358092 -0.00023755772 -17.857512 0 1123869 -17.857512 -17.857512 -0.00017603913 -0.00012004153 5.9068037e-05 -0.0004671439 -17.857512 0 Loop time of 2.15617 on 1 procs for 1090 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 = -17.8565590321 -17.8575117962 -17.8575117962 Force two-norm initial, final = 0.146523 2.07091e-06 Force max component initial, final = 0.14371 1.98453e-06 Final line search alpha, max atom move = 1 1.98453e-06 Iterations, force evaluations = 1090 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0273 | 2.0273 | 2.0273 | 0.0 | 94.02 Neigh | 0.019212 | 0.019212 | 0.019212 | 0.0 | 0.89 Comm | 0.0268 | 0.0268 | 0.0268 | 0.0 | 1.24 Output | 0.00020456 | 0.00020456 | 0.00020456 | 0.0 | 0.01 Modify | 0.0010617 | 0.0010617 | 0.0010617 | 0.0 | 0.05 Other | | 0.08156 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1123869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123869 -17.864727 -17.864727 -8.0957809 -3.415047 2.8161681 -23.688464 -17.864727 0 1123900 -17.865143 -17.865143 -0.62585795 -0.6625417 -0.087230602 -1.1278015 -17.865143 0 1124000 -17.865175 -17.865175 -1.8558785 -3.3130083 -1.0074366 -1.2471907 -17.865175 0 1124100 -17.865184 -17.865184 0.1382369 0.18032473 0.18676721 0.047618753 -17.865184 0 1124200 -17.865184 -17.865184 -0.0011878729 0.018298794 0.082585285 -0.1044477 -17.865184 0 1124300 -17.865184 -17.865184 0.021351406 0.011119074 0.015415575 0.03751957 -17.865184 0 1124400 -17.865184 -17.865184 0.0038433453 0.027607233 -0.012112259 -0.003964938 -17.865184 0 1124500 -17.865184 -17.865184 -0.0078717628 -0.0098000225 -0.0060509077 -0.0077643583 -17.865184 0 1124600 -17.865184 -17.865184 -0.0062255879 -0.0078107419 -0.0074219671 -0.0034440546 -17.865184 0 1124692 -17.865184 -17.865184 1.4758669e-05 1.5166101e-05 1.45817e-06 2.7651736e-05 -17.865184 0 Loop time of 1.6955 on 1 procs for 823 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 = -17.8647273587 -17.865184177 -17.865184177 Force two-norm initial, final = 0.1041 1.66614e-07 Force max component initial, final = 0.100583 1.17421e-07 Final line search alpha, max atom move = 1 1.17421e-07 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5852 | 1.5852 | 1.5852 | 0.0 | 93.49 Neigh | 0.024369 | 0.024369 | 0.024369 | 0.0 | 1.44 Comm | 0.02088 | 0.02088 | 0.02088 | 0.0 | 1.23 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.05 Other | | 0.06414 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1124692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124692 -17.8682 -17.8682 -3.5722641 -5.6696908 4.4931138 -9.5402151 -17.8682 0 1124700 -17.868249 -17.868249 0.015895204 0.56059007 0.60725531 -1.1201598 -17.868249 0 1124800 -17.868272 -17.868272 0.37472792 0.73696333 -0.2142758 0.60149624 -17.868272 0 1124900 -17.868273 -17.868273 -0.017887251 -0.0094921301 0.0051724343 -0.049342056 -17.868273 0 1125000 -17.868273 -17.868273 -0.0094346265 0.010269177 -0.0071709546 -0.031402102 -17.868273 0 1125100 -17.868273 -17.868273 -0.0040230736 -0.0041306246 -0.0057800458 -0.0021585503 -17.868273 0 1125200 -17.868273 -17.868273 -0.00059334026 -0.00076962753 -0.00064378905 -0.00036660419 -17.868273 0 1125300 -17.868273 -17.868273 -4.5735479e-05 -4.646228e-05 -5.2603808e-05 -3.8140348e-05 -17.868273 0 1125386 -17.868273 -17.868273 -4.6712705e-07 -7.4290898e-07 -2.7643506e-06 2.1058784e-06 -17.868273 0 Loop time of 1.42491 on 1 procs for 694 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 = -17.8682003104 -17.8682734955 -17.8682734955 Force two-norm initial, final = 0.0514146 1.55009e-08 Force max component initial, final = 0.0404976 1.17319e-08 Final line search alpha, max atom move = 1 1.17319e-08 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.344 | 1.344 | 1.344 | 0.0 | 94.32 Neigh | 0.0090475 | 0.0090475 | 0.0090475 | 0.0 | 0.63 Comm | 0.017143 | 0.017143 | 0.017143 | 0.0 | 1.20 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00075698 | 0.00075698 | 0.00075698 | 0.0 | 0.05 Other | | 0.05383 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 1125386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125386 -17.866572 -17.866572 1.8811082 -6.5401927 6.1664196 6.0170976 -17.866572 0 1125400 -17.866599 -17.866599 0.12068777 -0.22223298 0.25759901 0.32669727 -17.866599 0 1125500 -17.866601 -17.866601 0.11554325 0.39242923 -0.034321091 -0.011478403 -17.866601 0 1125600 -17.866603 -17.866603 0.062328309 0.028200125 0.24802665 -0.089241853 -17.866603 0 1125700 -17.866603 -17.866603 0.053570883 -0.013307696 0.0072126046 0.16680774 -17.866603 0 1125800 -17.866604 -17.866604 -0.086468607 -0.07398821 -0.15519534 -0.030222268 -17.866604 0 1125900 -17.866604 -17.866604 -0.0020138933 -0.0021862516 -0.0037176244 -0.00013780388 -17.866604 0 1126000 -17.866604 -17.866604 -0.00097839508 -0.0017230027 -0.0015197377 0.00030755514 -17.866604 0 1126088 -17.866604 -17.866604 8.1536741e-05 3.5096647e-05 3.5854634e-05 0.00017365894 -17.866604 0 Loop time of 1.42027 on 1 procs for 702 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 = -17.8665719926 -17.8666035193 -17.8666035193 Force two-norm initial, final = 0.0461769 7.79463e-07 Force max component initial, final = 0.0277596 7.37068e-07 Final line search alpha, max atom move = 1 7.37068e-07 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3447 | 1.3447 | 1.3447 | 0.0 | 94.68 Neigh | 0.0021324 | 0.0021324 | 0.0021324 | 0.0 | 0.15 Comm | 0.016968 | 0.016968 | 0.016968 | 0.0 | 1.19 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00070643 | 0.00070643 | 0.00070643 | 0.0 | 0.05 Other | | 0.05559 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1126088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126088 -17.860944 -17.860944 6.4791161 -6.7951426 7.2183077 19.014183 -17.860944 0 1126100 -17.861151 -17.861151 -4.8090636 -2.9264457 1.6196443 -13.120389 -17.861151 0 1126200 -17.861209 -17.861209 -0.01379384 -0.065565701 0.01588394 0.00830024 -17.861209 0 1126300 -17.861209 -17.861209 -0.018563329 -0.041367601 0.027452883 -0.041775268 -17.861209 0 1126400 -17.861209 -17.861209 -0.0045532079 0.0013524298 -0.0052938115 -0.009718242 -17.861209 0 1126500 -17.861209 -17.861209 8.6931647e-05 7.6465469e-05 -0.00010721696 0.00029154643 -17.861209 0 1126600 -17.861209 -17.861209 -1.9819838e-06 1.0738783e-05 -7.9414764e-05 6.2730029e-05 -17.861209 0 1126700 -17.861209 -17.861209 -2.3760433e-06 -2.4374239e-06 -3.2162926e-06 -1.4744132e-06 -17.861209 0 1126701 -17.861209 -17.861209 -1.9599252e-07 4.1086693e-06 -1.7366279e-06 -2.9600189e-06 -17.861209 0 Loop time of 1.25305 on 1 procs for 613 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 = -17.8609441798 -17.8612088171 -17.8612088171 Force two-norm initial, final = 0.0923397 2.27486e-08 Force max component initial, final = 0.0807095 1.74468e-08 Final line search alpha, max atom move = 1 1.74468e-08 Iterations, force evaluations = 613 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1785 | 1.1785 | 1.1785 | 0.0 | 94.05 Neigh | 0.0092707 | 0.0092707 | 0.0092707 | 0.0 | 0.74 Comm | 0.015199 | 0.015199 | 0.015199 | 0.0 | 1.21 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.05 Other | | 0.04937 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1126701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126701 -17.853189 -17.853189 9.6784258 -5.5861987 7.4614045 27.160072 -17.853189 0 1126800 -17.8537 -17.8537 -0.13751932 -0.22415175 -0.08048601 -0.10792021 -17.8537 0 1126900 -17.853702 -17.853702 0.016296204 0.04054918 -0.010544887 0.018884319 -17.853702 0 1127000 -17.853703 -17.853703 0.028846572 0.00068858047 0.057353647 0.028497487 -17.853703 0 1127100 -17.853703 -17.853703 -0.01166407 -0.027918623 -0.0037685859 -0.0033049997 -17.853703 0 1127200 -17.853703 -17.853703 -7.6913409e-05 0.0014065315 -0.0019905251 0.00035325332 -17.853703 0 1127300 -17.853703 -17.853703 0.0022736885 0.0016703181 0.0032020148 0.0019487327 -17.853703 0 1127400 -17.853703 -17.853703 2.8047114e-05 0.00018799717 -3.4441337e-05 -6.9414492e-05 -17.853703 0 1127420 -17.853703 -17.853703 5.4728731e-06 5.9331896e-06 8.8571797e-06 1.62825e-06 -17.853703 0 Loop time of 1.48842 on 1 procs for 719 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8531892068 -17.8537026937 -17.8537026937 Force two-norm initial, final = 0.123891 1.16693e-07 Force max component initial, final = 0.115309 3.76104e-08 Final line search alpha, max atom move = 0.5 1.88052e-08 Iterations, force evaluations = 719 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3956 | 1.3956 | 1.3956 | 0.0 | 93.76 Neigh | 0.014492 | 0.014492 | 0.014492 | 0.0 | 0.97 Comm | 0.018348 | 0.018348 | 0.018348 | 0.0 | 1.23 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00079679 | 0.00079679 | 0.00079679 | 0.0 | 0.05 Other | | 0.05908 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1127420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127420 -17.844907 -17.844907 10.322117 -6.0177441 7.01786 29.966234 -17.844907 0 1127500 -17.845499 -17.845499 -0.18988303 -0.27490431 -0.097120987 -0.1976238 -17.845499 0 1127600 -17.845516 -17.845516 -0.09328448 -0.056442389 -0.10862425 -0.11478681 -17.845516 0 1127700 -17.845516 -17.845516 -0.012666645 -0.018994172 -0.016844423 -0.0021613403 -17.845516 0 1127800 -17.845516 -17.845516 -0.014291638 -0.014126496 -0.052000781 0.023252362 -17.845516 0 1127900 -17.845516 -17.845516 1.6459773e-05 0.00022185051 0.00011411091 -0.00028658211 -17.845516 0 1128000 -17.845516 -17.845516 0.00045933211 0.00085177612 0.0003284582 0.00019776201 -17.845516 0 1128063 -17.845516 -17.845516 9.6392145e-06 -0.00015250314 1.1581928e-05 0.00016983886 -17.845516 0 Loop time of 1.31911 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 = -17.8449068791 -17.8455157136 -17.8455157136 Force two-norm initial, final = 0.135346 9.72781e-07 Force max component initial, final = 0.12726 7.21224e-07 Final line search alpha, max atom move = 1 7.21224e-07 Iterations, force evaluations = 643 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2342 | 1.2342 | 1.2342 | 0.0 | 93.56 Neigh | 0.016996 | 0.016996 | 0.016996 | 0.0 | 1.29 Comm | 0.016485 | 0.016485 | 0.016485 | 0.0 | 1.25 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.05 Other | | 0.05069 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1128063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128063 -17.837056 -17.837056 10.015747 -5.228936 6.1725716 29.103604 -17.837056 0 1128100 -17.837571 -17.837571 0.49951706 0.71545408 0.17413975 0.60895734 -17.837571 0 1128200 -17.837621 -17.837621 -0.78862427 -0.55061944 -0.16947035 -1.645783 -17.837621 0 1128300 -17.837622 -17.837622 -0.025813027 -0.0071960496 -0.034237561 -0.036005472 -17.837622 0 1128400 -17.837622 -17.837622 -0.0064306564 -0.0060063322 -0.0072624975 -0.0060231395 -17.837622 0 1128500 -17.837622 -17.837622 0.00057095283 0.00072067799 0.00065288536 0.00033929514 -17.837622 0 1128589 -17.837622 -17.837622 -0.00032411713 -0.00017352415 -7.7298235e-05 -0.00072152902 -17.837622 0 Loop time of 1.10016 on 1 procs for 526 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 = -17.8370559483 -17.8376221661 -17.8376221661 Force two-norm initial, final = 0.130404 3.20405e-06 Force max component initial, final = 0.123636 3.065e-06 Final line search alpha, max atom move = 1 3.065e-06 Iterations, force evaluations = 526 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0333 | 1.0333 | 1.0333 | 0.0 | 93.92 Neigh | 0.011167 | 0.011167 | 0.011167 | 0.0 | 1.02 Comm | 0.013417 | 0.013417 | 0.013417 | 0.0 | 1.22 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.05 Other | | 0.04161 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1128589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128589 -17.830192 -17.830192 8.4910378 -4.9985916 4.7990726 25.672632 -17.830192 0 1128600 -17.830536 -17.830536 -11.670068 -13.721593 -13.293267 -7.995344 -17.830536 0 1128700 -17.830626 -17.830626 0.18790523 0.57411678 0.10390757 -0.11430866 -17.830626 0 1128800 -17.830631 -17.830631 -0.042669365 -0.15746759 0.059340721 -0.029881228 -17.830631 0 1128900 -17.830631 -17.830631 -0.010796354 -0.016138987 -0.036120586 0.019870511 -17.830631 0 1129000 -17.830631 -17.830631 0.0033301757 -0.013621951 0.020086267 0.0035262104 -17.830631 0 1129100 -17.830631 -17.830631 0.016312161 0.011226443 0.019696435 0.018013606 -17.830631 0 1129200 -17.830631 -17.830631 0.0055745351 0.013295945 -0.0019656648 0.0053933257 -17.830631 0 1129300 -17.830631 -17.830631 0.00035365307 0.00043858561 0.0003790954 0.00024327821 -17.830631 0 1129400 -17.830631 -17.830631 -0.00012576815 -0.00010155265 -0.00012089635 -0.00015485547 -17.830631 0 1129500 -17.830631 -17.830631 1.0342515e-05 -1.9590682e-05 1.0481132e-05 4.0137096e-05 -17.830631 0 1129591 -17.830631 -17.830631 3.3118662e-07 4.9504872e-07 3.2499796e-07 1.7351319e-07 -17.830631 0 Loop time of 2.10823 on 1 procs for 1002 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 = -17.8301924573 -17.8306313134 -17.8306313134 Force two-norm initial, final = 0.114804 2.64485e-09 Force max component initial, final = 0.109095 2.10446e-09 Final line search alpha, max atom move = 1 2.10446e-09 Iterations, force evaluations = 1002 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9863 | 1.9863 | 1.9863 | 0.0 | 94.22 Neigh | 0.015604 | 0.015604 | 0.015604 | 0.0 | 0.74 Comm | 0.025015 | 0.025015 | 0.025015 | 0.0 | 1.19 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.05 Other | | 0.08012 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1129591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1129591 -17.824613 -17.824613 7.2466875 -3.4432849 4.0177524 21.165595 -17.824613 0 1129600 -17.824819 -17.824819 0.32578094 1.5484025 0.87628557 -1.4473453 -17.824819 0 1129700 -17.824908 -17.824908 -0.13913437 -0.49083459 -0.087884413 0.16131589 -17.824908 0 1129800 -17.82491 -17.82491 -0.09241082 0.1022976 -0.36542368 -0.01410638 -17.82491 0 1129900 -17.824911 -17.824911 -0.092777014 -0.29338427 0.19655901 -0.18150578 -17.824911 0 1130000 -17.824912 -17.824912 0.018834325 0.041941185 -0.0064314728 0.020993263 -17.824912 0 1130100 -17.824912 -17.824912 0.001310222 0.0071889246 -0.0082555447 0.0049972861 -17.824912 0 1130184 -17.824912 -17.824912 -1.0388086e-05 -9.4922643e-05 -3.3391215e-06 6.7097506e-05 -17.824912 0 Loop time of 1.26191 on 1 procs for 593 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8246132603 -17.8249120916 -17.8249120916 Force two-norm initial, final = 0.0942049 1.01877e-06 Force max component initial, final = 0.0899674 4.03601e-07 Final line search alpha, max atom move = 0.5 2.018e-07 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1888 | 1.1888 | 1.1888 | 0.0 | 94.20 Neigh | 0.0094745 | 0.0094745 | 0.0094745 | 0.0 | 0.75 Comm | 0.015241 | 0.015241 | 0.015241 | 0.0 | 1.21 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.05 Other | | 0.04763 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1130184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130184 -17.820448 -17.820448 5.781024 -2.0353174 3.4074799 15.97091 -17.820448 0 1130200 -17.820593 -17.820593 -0.62629864 -0.84808862 -1.4645394 0.43373214 -17.820593 0 1130300 -17.820618 -17.820618 0.047883763 0.044464095 0.056432533 0.04275466 -17.820618 0 1130400 -17.820619 -17.820619 0.10430377 0.24479699 0.072780429 -0.0046661006 -17.820619 0 1130500 -17.820619 -17.820619 0.067471336 0.091024453 0.10985463 0.001534924 -17.820619 0 1130600 -17.820619 -17.820619 -0.0084781761 -0.021545818 -0.012546458 0.0086577469 -17.820619 0 1130700 -17.820619 -17.820619 -4.1603124e-05 -2.3180842e-05 -0.00034237831 0.00024074978 -17.820619 0 1130800 -17.820619 -17.820619 -3.4382052e-06 -1.2348774e-05 4.0021939e-05 -3.7987781e-05 -17.820619 0 1130848 -17.820619 -17.820619 -2.113697e-06 -2.6371105e-05 3.1192593e-05 -1.1162579e-05 -17.820619 0 Loop time of 1.35457 on 1 procs for 664 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.82044815 -17.8206194866 -17.8206194866 Force two-norm initial, final = 0.0710595 1.84486e-07 Force max component initial, final = 0.0679031 1.32643e-07 Final line search alpha, max atom move = 1 1.32643e-07 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2779 | 1.2779 | 1.2779 | 0.0 | 94.34 Neigh | 0.008369 | 0.008369 | 0.008369 | 0.0 | 0.62 Comm | 0.01608 | 0.01608 | 0.01608 | 0.0 | 1.19 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.05 Other | | 0.05145 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1130848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130848 -17.817755 -17.817755 4.2272021 -0.89797014 2.3328228 11.246753 -17.817755 0 1130900 -17.817831 -17.817831 -0.10645779 -0.081610049 -0.10486918 -0.13289413 -17.817831 0 1131000 -17.817834 -17.817834 0.087101896 0.16636084 -0.0063770202 0.10132186 -17.817834 0 1131100 -17.817834 -17.817834 0.0028058112 0.02635784 -0.026172291 0.0082318853 -17.817834 0 1131200 -17.817834 -17.817834 -0.0058588771 0.00018797208 -0.0060349934 -0.01172961 -17.817834 0 1131300 -17.817834 -17.817834 -0.012956081 -0.013123785 -0.013481262 -0.012263197 -17.817834 0 1131400 -17.817834 -17.817834 -0.0015286611 0.0025514079 0.0011174949 -0.008254886 -17.817834 0 1131500 -17.817834 -17.817834 -0.0038893903 -0.0025378168 -0.0018439384 -0.0072864156 -17.817834 0 1131600 -17.817834 -17.817834 0.016640963 0.0044258595 0.021645425 0.023851605 -17.817834 0 1131688 -17.817834 -17.817834 -0.00096910516 -0.00045343431 -0.0006667101 -0.0017871711 -17.817834 0 Loop time of 1.67439 on 1 procs for 840 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 = -17.8177552325 -17.8178338698 -17.8178338698 Force two-norm initial, final = 0.049656 8.65421e-06 Force max component initial, final = 0.0478269 7.59999e-06 Final line search alpha, max atom move = 1 7.59999e-06 Iterations, force evaluations = 840 1677 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5811 | 1.5811 | 1.5811 | 0.0 | 94.43 Neigh | 0.0070698 | 0.0070698 | 0.0070698 | 0.0 | 0.42 Comm | 0.020066 | 0.020066 | 0.020066 | 0.0 | 1.20 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.000875 | 0.000875 | 0.000875 | 0.0 | 0.05 Other | | 0.0651 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 16 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1131688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131688 -17.816576 -17.816576 1.1526169 -1.066791 0.99054813 3.5340935 -17.816576 0 1131700 -17.816586 -17.816586 0.20886312 0.44498464 -0.19178051 0.37338522 -17.816586 0 1131800 -17.816587 -17.816587 0.10450847 0.18206626 0.012748823 0.11871034 -17.816587 0 1131900 -17.816587 -17.816587 0.063855768 0.14573378 0.036943202 0.0088903189 -17.816587 0 1132000 -17.816587 -17.816587 -0.021098706 0.021293357 -0.023765476 -0.060823999 -17.816587 0 1132100 -17.816587 -17.816587 -0.0098154564 -0.002408579 -0.010040995 -0.016996795 -17.816587 0 1132200 -17.816587 -17.816587 -0.00091811186 -0.0059793933 0.0028443459 0.00038071189 -17.816587 0 1132300 -17.816587 -17.816587 0.0029332537 0.0020109851 0.005808065 0.0009807112 -17.816587 0 1132400 -17.816587 -17.816587 0.00086553406 0.00067850529 0.0010413831 0.00087671376 -17.816587 0 1132500 -17.816587 -17.816587 -0.00012594643 -5.0109384e-05 -8.5114525e-05 -0.00024261538 -17.816587 0 1132600 -17.816587 -17.816587 -6.4051073e-06 2.5683234e-05 -1.1112056e-05 -3.37865e-05 -17.816587 0 1132700 -17.816587 -17.816587 -3.7062462e-06 -3.5573961e-06 -1.2593799e-05 5.0324562e-06 -17.816587 0 1132745 -17.816587 -17.816587 6.2027794e-10 1.246681e-09 -1.3168113e-09 1.9309642e-09 -17.816587 0 Loop time of 2.15258 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8165759864 -17.8165874187 -17.8165874187 Force two-norm initial, final = 0.0165961 5.80937e-10 Force max component initial, final = 0.0150309 1.28522e-10 Final line search alpha, max atom move = 0.5 6.42611e-11 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0416 | 2.0416 | 2.0416 | 0.0 | 94.85 Neigh | 0.0013962 | 0.0013962 | 0.0013962 | 0.0 | 0.06 Comm | 0.025142 | 0.025142 | 0.025142 | 0.0 | 1.17 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.01 Modify | 0.0010328 | 0.0010328 | 0.0010328 | 0.0 | 0.05 Other | | 0.08318 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1132745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132745 -17.81686 -17.81686 -0.36732996 0.20092837 -0.17995201 -1.1229662 -17.81686 0 1132800 -17.816861 -17.816861 -0.017988045 -0.019452426 -0.0078106452 -0.026701065 -17.816861 0 1132900 -17.816861 -17.816861 0.0038330626 0.0011801762 0.017618382 -0.0072993706 -17.816861 0 1133000 -17.816861 -17.816861 0.000439139 -1.4575785e-05 0.0026202745 -0.0012882817 -17.816861 0 1133074 -17.816861 -17.816861 -4.952762e-05 -6.3127669e-05 -7.6218282e-05 -9.2369073e-06 -17.816861 0 Loop time of 0.713756 on 1 procs for 329 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8168599387 -17.8168608382 -17.8168608382 Force two-norm initial, final = 0.00498936 4.35212e-07 Force max component initial, final = 0.00477632 3.24176e-07 Final line search alpha, max atom move = 1 3.24176e-07 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6776 | 0.6776 | 0.6776 | 0.0 | 94.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082057 | 0.0082057 | 0.0082057 | 0.0 | 1.15 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.05 Other | | 0.02754 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133074 -17.818599 -17.818599 -2.5779647 0.93079398 -1.9869083 -6.6777799 -17.818599 0 1133100 -17.818629 -17.818629 -0.40491742 -1.0613381 -1.3027323 1.1493181 -17.818629 0 1133200 -17.818631 -17.818631 -0.12745398 -0.31313055 -0.16965807 0.10042669 -17.818631 0 1133300 -17.818632 -17.818632 -0.013395807 -0.02505191 -0.026426537 0.011291026 -17.818632 0 1133400 -17.818632 -17.818632 -0.020924866 -0.01205399 -0.053626841 0.0029062327 -17.818632 0 1133500 -17.818632 -17.818632 -0.0017074115 0.0049636402 -0.0043473341 -0.0057385407 -17.818632 0 1133600 -17.818632 -17.818632 -0.002464235 -0.00096384283 -0.00044122359 -0.0059876385 -17.818632 0 1133700 -17.818632 -17.818632 0.0086994696 0.010985155 0.0091189789 0.0059942742 -17.818632 0 1133800 -17.818632 -17.818632 3.0001476e-05 0.0035719264 0.0023470783 -0.0058290003 -17.818632 0 1133844 -17.818632 -17.818632 0.00082416356 0.00048417802 0.00056492123 0.0014233914 -17.818632 0 Loop time of 1.60748 on 1 procs for 770 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 = -17.8185994304 -17.8186316592 -17.8186316592 Force two-norm initial, final = 0.0303411 6.9539e-06 Force max component initial, final = 0.0284023 6.054e-06 Final line search alpha, max atom move = 1 6.054e-06 Iterations, force evaluations = 770 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5183 | 1.5183 | 1.5183 | 0.0 | 94.45 Neigh | 0.0072839 | 0.0072839 | 0.0072839 | 0.0 | 0.45 Comm | 0.020011 | 0.020011 | 0.020011 | 0.0 | 1.24 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00083661 | 0.00083661 | 0.00083661 | 0.0 | 0.05 Other | | 0.06088 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1133844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133844 -17.821765 -17.821765 -3.9542814 1.887514 -2.0498688 -11.70049 -17.821765 0 1133900 -17.821864 -17.821864 -0.0024212991 -0.0081608888 0.0089182276 -0.0080212361 -17.821864 0 1134000 -17.821866 -17.821866 -0.016984872 -0.010252164 -0.034860804 -0.0058416466 -17.821866 0 1134100 -17.821866 -17.821866 -0.0019590128 0.0036028283 0.013459151 -0.022939018 -17.821866 0 1134200 -17.821866 -17.821866 0.0003948273 0.00050111538 0.00010735491 0.00057601162 -17.821866 0 1134208 -17.821866 -17.821866 -1.896214e-07 -6.6187597e-06 1.823824e-05 -1.2188344e-05 -17.821866 0 Loop time of 0.752709 on 1 procs for 364 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8217652669 -17.8218659938 -17.8218659938 Force two-norm initial, final = 0.0519535 4.72513e-07 Force max component initial, final = 0.0497605 9.63599e-08 Final line search alpha, max atom move = 0.5 4.818e-08 Iterations, force evaluations = 364 725 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70655 | 0.70655 | 0.70655 | 0.0 | 93.87 Neigh | 0.0071001 | 0.0071001 | 0.0071001 | 0.0 | 0.94 Comm | 0.0098686 | 0.0098686 | 0.0098686 | 0.0 | 1.31 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.05 Other | | 0.02874 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1134208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134208 -17.826345 -17.826345 -5.2285481 2.3816455 -2.4731072 -15.594183 -17.826345 0 1134300 -17.826547 -17.826547 0.53832986 0.20385794 1.2394452 0.17168643 -17.826547 0 1134400 -17.826549 -17.826549 -0.020109775 -0.11139923 0.086065639 -0.034995738 -17.826549 0 1134500 -17.826549 -17.826549 -0.031871058 -0.038878683 -0.017279615 -0.039454877 -17.826549 0 1134600 -17.826549 -17.826549 0.012410147 -0.025535907 0.043260096 0.019506252 -17.826549 0 1134700 -17.826549 -17.826549 0.0016291461 0.0001509521 0.0026332672 0.0021032189 -17.826549 0 1134732 -17.826549 -17.826549 0.00070583172 0.00049103447 0.00058084721 0.0010456135 -17.826549 0 Loop time of 1.0721 on 1 procs for 524 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 = -17.8263450779 -17.826548967 -17.826548967 Force two-norm initial, final = 0.0690899 7.74959e-06 Force max component initial, final = 0.0663102 4.44622e-06 Final line search alpha, max atom move = 1 4.44622e-06 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0047 | 1.0047 | 1.0047 | 0.0 | 93.71 Neigh | 0.012067 | 0.012067 | 0.012067 | 0.0 | 1.13 Comm | 0.01386 | 0.01386 | 0.01386 | 0.0 | 1.29 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.05 Other | | 0.04087 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134732 -17.832345 -17.832345 -5.2406267 5.1948435 -2.3323748 -18.584349 -17.832345 0 1134800 -17.832631 -17.832631 -0.49731303 -0.83102566 -0.41262541 -0.24828802 -17.832631 0 1134900 -17.832634 -17.832634 -0.22324377 -0.19958368 -0.47146428 0.0013166439 -17.832634 0 1135000 -17.832635 -17.832635 0.095233592 0.18076723 0.10185361 0.0030799378 -17.832635 0 1135100 -17.832638 -17.832638 -0.050982438 0.065279643 -0.19903908 -0.019187874 -17.832638 0 1135200 -17.832639 -17.832639 -0.0050281378 -0.0097810181 0.015046875 -0.02035027 -17.832639 0 1135300 -17.832639 -17.832639 0.0031584915 -8.8905212e-05 -0.00020067002 0.0097650497 -17.832639 0 1135400 -17.832639 -17.832639 -0.0032055953 -0.00070312539 -0.0043370328 -0.0045766276 -17.832639 0 1135500 -17.832639 -17.832639 3.8851019e-05 2.4953187e-05 3.3652727e-05 5.7947144e-05 -17.832639 0 1135600 -17.832639 -17.832639 4.0524921e-06 8.6101712e-06 1.1944361e-05 -8.3970558e-06 -17.832639 0 1135629 -17.832639 -17.832639 3.465657e-06 5.3880146e-06 4.5872192e-06 4.2173716e-07 -17.832639 0 Loop time of 1.79278 on 1 procs for 897 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 = -17.8323449496 -17.8326392876 -17.8326392876 Force two-norm initial, final = 0.0841263 3.20043e-08 Force max component initial, final = 0.0790079 2.28996e-08 Final line search alpha, max atom move = 1 2.28996e-08 Iterations, force evaluations = 897 1793 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6914 | 1.6914 | 1.6914 | 0.0 | 94.34 Neigh | 0.0092437 | 0.0092437 | 0.0092437 | 0.0 | 0.52 Comm | 0.022688 | 0.022688 | 0.022688 | 0.0 | 1.27 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.01 Modify | 0.00088453 | 0.00088453 | 0.00088453 | 0.0 | 0.05 Other | | 0.06845 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1135629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135629 -17.839457 -17.839457 -8.263682 4.1134899 -4.7975039 -24.107032 -17.839457 0 1135700 -17.8399 -17.8399 0.68807061 1.0643978 0.4815962 0.51821785 -17.8399 0 1135800 -17.839912 -17.839912 -0.017523288 0.0095164198 -0.047080418 -0.015005867 -17.839912 0 1135900 -17.839912 -17.839912 -0.0089464949 0.02063829 -0.032260723 -0.015217051 -17.839912 0 1136000 -17.839912 -17.839912 0.001938262 0.00062264433 0.0048876822 0.0003044596 -17.839912 0 1136100 -17.839912 -17.839912 0.00014325894 0.00024503501 0.00024201986 -5.7278055e-05 -17.839912 0 1136149 -17.839912 -17.839912 -0.00014602918 9.3936031e-05 -0.00028874034 -0.00024328323 -17.839912 0 Loop time of 1.05143 on 1 procs for 520 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 = -17.8394569623 -17.8399124016 -17.8399124016 Force two-norm initial, final = 0.107614 1.92265e-06 Force max component initial, final = 0.102466 1.22697e-06 Final line search alpha, max atom move = 1 1.22697e-06 Iterations, force evaluations = 520 1039 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9779 | 0.9779 | 0.9779 | 0.0 | 93.01 Neigh | 0.019022 | 0.019022 | 0.019022 | 0.0 | 1.81 Comm | 0.014142 | 0.014142 | 0.014142 | 0.0 | 1.35 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.05 Other | | 0.03976 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 46 Dangerous builds = 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 : 1136149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136149 -17.847396 -17.847396 -9.7005641 3.5784371 -5.5919234 -27.088206 -17.847396 0 1136200 -17.847925 -17.847925 0.25297159 0.16462514 -0.82105352 1.4153432 -17.847925 0 1136300 -17.847943 -17.847943 0.34078995 0.52520207 0.30132516 0.19584262 -17.847943 0 1136400 -17.847957 -17.847957 0.47403464 0.72386353 0.73128631 -0.033045919 -17.847957 0 1136500 -17.847959 -17.847959 -0.014062571 -0.0013907163 -0.027433382 -0.013363615 -17.847959 0 1136600 -17.847959 -17.847959 -0.028371533 -0.020823336 -0.022471709 -0.041819553 -17.847959 0 1136700 -17.847959 -17.847959 -0.011101558 -0.011696949 -0.013884169 -0.0077235547 -17.847959 0 1136800 -17.847959 -17.847959 -0.0036258192 -0.011086774 -0.0064883286 0.0066976445 -17.847959 0 1136900 -17.847959 -17.847959 0.0010878868 0.0016400333 0.0015755965 4.8030663e-05 -17.847959 0 1137000 -17.847959 -17.847959 -0.00043522024 0.00031269339 6.9234819e-05 -0.0016875889 -17.847959 0 1137100 -17.847959 -17.847959 -3.2520334e-05 -4.0653969e-05 -4.0138465e-05 -1.6768568e-05 -17.847959 0 1137200 -17.847959 -17.847959 9.3376924e-08 -2.9842269e-07 -1.7565202e-07 7.5420548e-07 -17.847959 0 1137206 -17.847959 -17.847959 -1.5257534e-09 -4.6207788e-08 4.783072e-08 -6.2001929e-09 -17.847959 0 Loop time of 2.14815 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8473955827 -17.8479590272 -17.8479590272 Force two-norm initial, final = 0.120332 6.13687e-10 Force max component initial, final = 0.115102 2.03183e-10 Final line search alpha, max atom move = 0.5 1.01592e-10 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0183 | 2.0183 | 2.0183 | 0.0 | 93.96 Neigh | 0.019286 | 0.019286 | 0.019286 | 0.0 | 0.90 Comm | 0.026457 | 0.026457 | 0.026457 | 0.0 | 1.23 Output | 0.00019884 | 0.00019884 | 0.00019884 | 0.0 | 0.01 Modify | 0.0010273 | 0.0010273 | 0.0010273 | 0.0 | 0.05 Other | | 0.08286 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 44 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137206 -17.855429 -17.855429 -8.8302687 5.4264381 -6.2232845 -25.69396 -17.855429 0 1137300 -17.855959 -17.855959 -0.0073293453 -0.024277188 0.058403606 -0.056114454 -17.855959 0 1137400 -17.855963 -17.855963 -0.002116615 -0.012307218 0.0054284956 0.00052887776 -17.855963 0 1137500 -17.855963 -17.855963 -0.015875882 -0.015375475 -0.0055602401 -0.02669193 -17.855963 0 1137600 -17.855963 -17.855963 6.67534e-05 0.00089501685 -0.0010349366 0.00034017994 -17.855963 0 1137637 -17.855963 -17.855963 0.00041939116 0.00048951345 0.00013387739 0.00063478263 -17.855963 0 Loop time of 0.935503 on 1 procs for 431 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 = -17.8554292524 -17.8559634562 -17.8559634562 Force two-norm initial, final = 0.116468 3.86609e-06 Force max component initial, final = 0.10914 2.69654e-06 Final line search alpha, max atom move = 1 2.69654e-06 Iterations, force evaluations = 431 860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8671 | 0.8671 | 0.8671 | 0.0 | 92.69 Neigh | 0.020104 | 0.020104 | 0.020104 | 0.0 | 2.15 Comm | 0.012231 | 0.012231 | 0.012231 | 0.0 | 1.31 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.01 Modify | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.05 Other | | 0.03556 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1137637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137637 -17.862382 -17.862382 -7.8432401 4.9143249 -6.5372737 -21.906772 -17.862382 0 1137700 -17.862764 -17.862764 -0.18727471 -0.20284738 -0.18234475 -0.17663199 -17.862764 0 1137800 -17.862774 -17.862774 0.092037667 0.087255953 0.17800648 0.010850569 -17.862774 0 1137900 -17.862774 -17.862774 -0.00076053608 0.00041748271 -0.00024494354 -0.0024541474 -17.862774 0 1137996 -17.862774 -17.862774 1.1932369e-07 -1.6392278e-06 9.1774611e-07 1.0794528e-06 -17.862774 0 Loop time of 0.729116 on 1 procs for 359 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8623823657 -17.8627737992 -17.8627737992 Force two-norm initial, final = 0.100864 4.20013e-07 Force max component initial, final = 0.0930249 9.22864e-08 Final line search alpha, max atom move = 0.5 4.61432e-08 Iterations, force evaluations = 359 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67554 | 0.67554 | 0.67554 | 0.0 | 92.65 Neigh | 0.014741 | 0.014741 | 0.014741 | 0.0 | 2.02 Comm | 0.010319 | 0.010319 | 0.010319 | 0.0 | 1.42 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.01 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.05 Other | | 0.0281 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1137996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137996 -17.866647 -17.866647 -4.430211 6.2333771 -6.3346329 -13.189377 -17.866647 0 1138000 -17.866678 -17.866678 -0.1868845 9.7719342 3.9044659 -14.237054 -17.866678 0 1138100 -17.866786 -17.866786 -0.068253305 -0.093106995 -0.038241032 -0.073411888 -17.866786 0 1138200 -17.86679 -17.86679 -0.0052394773 -0.024152705 0.024740438 -0.016306165 -17.86679 0 1138300 -17.86679 -17.86679 0.00075534821 -0.0027424442 0.0041364029 0.00087208598 -17.86679 0 1138400 -17.86679 -17.86679 -0.0013101274 -0.005494997 0.0081680372 -0.0066034224 -17.86679 0 1138500 -17.86679 -17.86679 0.00052696438 0.00077655058 0.00042731749 0.00037702508 -17.86679 0 1138533 -17.86679 -17.86679 0.00027897254 0.00016891731 0.00033327115 0.00033472915 -17.86679 0 Loop time of 1.08569 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 = -17.8666465547 -17.8667904116 -17.8667904116 Force two-norm initial, final = 0.0683707 2.32649e-06 Force max component initial, final = 0.0559926 1.42109e-06 Final line search alpha, max atom move = 1 1.42109e-06 Iterations, force evaluations = 537 1073 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0136 | 1.0136 | 1.0136 | 0.0 | 93.36 Neigh | 0.016523 | 0.016523 | 0.016523 | 0.0 | 1.52 Comm | 0.013814 | 0.013814 | 0.013814 | 0.0 | 1.27 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.05 Other | | 0.04116 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1138533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138533 -17.8666 -17.8666 -0.42205677 5.9461813 -6.5060535 -0.70629819 -17.8666 0 1138600 -17.866603 -17.866603 -0.0025020764 -0.0025518621 -0.0025089941 -0.0024453729 -17.866603 0 1138700 -17.866603 -17.866603 -0.00038034776 -0.00084760819 -0.00080617016 0.00051273507 -17.866603 0 1138800 -17.866603 -17.866603 -0.00015967877 -0.00019138332 -8.7898701e-05 -0.00019975428 -17.866603 0 1138812 -17.866603 -17.866603 0.00011891537 0.00014283742 0.00027502643 -6.1117736e-05 -17.866603 0 Loop time of 0.578233 on 1 procs for 279 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 = -17.8665996423 -17.8666034485 -17.8666034485 Force two-norm initial, final = 0.0375329 1.35106e-06 Force max component initial, final = 0.0276161 1.16755e-06 Final line search alpha, max atom move = 1 1.16755e-06 Iterations, force evaluations = 279 557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54912 | 0.54912 | 0.54912 | 0.0 | 94.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0067449 | 0.0067449 | 0.0067449 | 0.0 | 1.17 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00027752 | 0.00027752 | 0.00027752 | 0.0 | 0.05 Other | | 0.02203 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138812 -17.861499 -17.861499 6.086867 5.7317745 -4.3190714 16.847898 -17.861499 0 1138900 -17.861707 -17.861707 0.14001004 0.49429774 0.21601023 -0.29027786 -17.861707 0 1139000 -17.861708 -17.861708 0.04780257 0.15743109 -0.080097667 0.066074282 -17.861708 0 1139100 -17.861708 -17.861708 0.0055772932 0.0080760824 -0.0015718472 0.010227644 -17.861708 0 1139200 -17.861708 -17.861708 -0.001706956 0.00048742989 -0.0087542887 0.0031459908 -17.861708 0 1139300 -17.861708 -17.861708 -0.0023092821 -0.0045747994 0.0037988833 -0.0061519304 -17.861708 0 1139400 -17.861708 -17.861708 0.0042522286 0.0058242788 0.0035573996 0.0033750075 -17.861708 0 1139500 -17.861708 -17.861708 0.00020107203 0.0021428652 -0.0019906361 0.00045098705 -17.861708 0 1139600 -17.861708 -17.861708 0.00043154721 0.00061196244 0.00054733413 0.00013534506 -17.861708 0 1139657 -17.861708 -17.861708 -2.930395e-05 -0.00020771517 -0.00013861913 0.00025842245 -17.861708 0 Loop time of 1.83025 on 1 procs for 845 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 = -17.8614989832 -17.8617078861 -17.8617078861 Force two-norm initial, final = 0.0789539 1.56804e-06 Force max component initial, final = 0.0715129 1.09686e-06 Final line search alpha, max atom move = 1 1.09686e-06 Iterations, force evaluations = 845 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7257 | 1.7257 | 1.7257 | 0.0 | 94.29 Neigh | 0.010786 | 0.010786 | 0.010786 | 0.0 | 0.59 Comm | 0.021719 | 0.021719 | 0.021719 | 0.0 | 1.19 Output | 0.00017333 | 0.00017333 | 0.00017333 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.05 Other | | 0.07099 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1139657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139657 -17.852008 -17.852008 11.081179 3.2256528 -2.5026893 32.520574 -17.852008 0 1139700 -17.852699 -17.852699 0.32767971 0.46767425 -0.68032759 1.1956925 -17.852699 0 1139800 -17.852737 -17.852737 -0.032887591 -0.2195735 0.27865067 -0.15773995 -17.852737 0 1139900 -17.852738 -17.852738 -0.019203131 0.012103433 -0.035796111 -0.033916714 -17.852738 0 1140000 -17.852738 -17.852738 -0.0026925324 -0.00028303845 -0.0076948149 -9.9743806e-05 -17.852738 0 1140100 -17.852738 -17.852738 -5.9456391e-05 2.6782116e-05 -0.00048756628 0.00028241499 -17.852738 0 1140136 -17.852738 -17.852738 5.2565226e-06 1.0547822e-05 -7.9658742e-06 1.318762e-05 -17.852738 0 Loop time of 1.00296 on 1 procs for 479 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8520079505 -17.8527375679 -17.8527375679 Force two-norm initial, final = 0.141655 1.20222e-07 Force max component initial, final = 0.138063 5.59816e-08 Final line search alpha, max atom move = 0.5 2.79908e-08 Iterations, force evaluations = 479 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93743 | 0.93743 | 0.93743 | 0.0 | 93.47 Neigh | 0.014096 | 0.014096 | 0.014096 | 0.0 | 1.41 Comm | 0.01259 | 0.01259 | 0.01259 | 0.0 | 1.26 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00050449 | 0.00050449 | 0.00050449 | 0.0 | 0.05 Other | | 0.03826 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1140136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140136 -17.839915 -17.839915 15.156989 2.3278615 -0.88186229 44.024969 -17.839915 0 1140200 -17.84115 -17.84115 -4.9955518 -9.7554651 -2.2076047 -3.0235855 -17.84115 0 1140300 -17.841182 -17.841182 0.050790263 0.41665384 0.50213539 -0.76641844 -17.841182 0 1140400 -17.841183 -17.841183 -0.0053097555 -0.0039062079 -0.01409959 0.0020765318 -17.841183 0 1140500 -17.841183 -17.841183 0.0011140096 -0.0029983929 -0.001958058 0.0082984796 -17.841183 0 1140600 -17.841183 -17.841183 -0.00067274807 -0.0015001236 -0.0025493507 0.0020312301 -17.841183 0 1140700 -17.841183 -17.841183 -9.7068869e-05 -0.00030590957 -0.00040531464 0.0004200176 -17.841183 0 1140800 -17.841183 -17.841183 -0.00033034946 -0.00063727096 -0.0004743296 0.00012055219 -17.841183 0 1140842 -17.841183 -17.841183 -5.0829328e-08 1.5887832e-06 -1.4502412e-06 -2.9102996e-07 -17.841183 0 Loop time of 1.49928 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8399149834 -17.8411826849 -17.8411826849 Force two-norm initial, final = 0.190603 1.73634e-07 Force max component initial, final = 0.186965 4.10371e-08 Final line search alpha, max atom move = 0.5 2.05186e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4017 | 1.4017 | 1.4017 | 0.0 | 93.49 Neigh | 0.021214 | 0.021214 | 0.021214 | 0.0 | 1.41 Comm | 0.018533 | 0.018533 | 0.018533 | 0.0 | 1.24 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00073195 | 0.00073195 | 0.00073195 | 0.0 | 0.05 Other | | 0.05701 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 53 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140842 -17.827124 -17.827124 17.131502 1.4692189 0.23589846 49.689388 -17.827124 0 1140900 -17.828596 -17.828596 4.5280189 1.1555404 7.5905969 4.8379194 -17.828596 0 1141000 -17.828677 -17.828677 -0.64919951 -0.85548818 -2.061933 0.96982268 -17.828677 0 1141100 -17.828678 -17.828678 0.037685018 0.063180442 -0.091062455 0.14093707 -17.828678 0 1141200 -17.828679 -17.828679 0.033583011 0.023044264 -0.061929477 0.13963425 -17.828679 0 1141300 -17.828679 -17.828679 -0.00058168475 0.0012656661 -0.0043033653 0.0012926449 -17.828679 0 1141400 -17.828679 -17.828679 -0.00021897712 0.0019402804 -0.0012851205 -0.0013120912 -17.828679 0 1141500 -17.828679 -17.828679 -0.0010294757 0.00012564175 -0.0025902261 -0.00062384257 -17.828679 0 1141590 -17.828679 -17.828679 0.00015181965 3.6797968e-05 0.00030213163 0.00011652934 -17.828679 0 Loop time of 1.53492 on 1 procs for 748 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 = -17.8271237012 -17.8286786346 -17.8286786346 Force two-norm initial, final = 0.21488 1.43965e-06 Force max component initial, final = 0.211117 1.2843e-06 Final line search alpha, max atom move = 1 1.2843e-06 Iterations, force evaluations = 748 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4294 | 1.4294 | 1.4294 | 0.0 | 93.13 Neigh | 0.025179 | 0.025179 | 0.025179 | 0.0 | 1.64 Comm | 0.020336 | 0.020336 | 0.020336 | 0.0 | 1.32 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.00076199 | 0.00076199 | 0.00076199 | 0.0 | 0.05 Other | | 0.05908 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 1141590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141590 -17.814866 -17.814866 17.030313 -0.48424079 1.3532232 50.221957 -17.814866 0 1141600 -17.815987 -17.815987 12.972192 6.6859885 7.3775952 24.852993 -17.815987 0 1141700 -17.816414 -17.816414 -0.22466197 -1.0054245 1.5734924 -1.2420538 -17.816414 0 1141800 -17.816423 -17.816423 0.43098896 0.48805847 0.36852203 0.43638637 -17.816423 0 1141900 -17.816424 -17.816424 -0.046840291 -0.073732029 -0.024252449 -0.042536396 -17.816424 0 1142000 -17.816424 -17.816424 -0.0099943783 -0.03502578 -8.8315064e-05 0.0051309601 -17.816424 0 1142100 -17.816424 -17.816424 0.00082133751 -0.00041902318 -3.2118597e-05 0.0029151543 -17.816424 0 1142200 -17.816424 -17.816424 -2.3451522e-05 0.0029295285 -0.0042108571 0.001210974 -17.816424 0 1142300 -17.816424 -17.816424 1.0013152e-05 0.00022849236 0.00014742527 -0.00034587817 -17.816424 0 1142400 -17.816424 -17.816424 -5.5374377e-05 -5.5632842e-05 -8.5681496e-05 -2.4808793e-05 -17.816424 0 1142500 -17.816424 -17.816424 8.9051703e-06 -6.7850558e-06 -1.9629436e-05 5.3130003e-05 -17.816424 0 1142549 -17.816424 -17.816424 2.4924215e-07 -1.7044969e-05 2.7190367e-05 -9.3976715e-06 -17.816424 0 Loop time of 1.98472 on 1 procs for 959 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 = -17.8148655399 -17.816423956 -17.816423956 Force two-norm initial, final = 0.217177 1.59337e-07 Force max component initial, final = 0.213492 1.15643e-07 Final line search alpha, max atom move = 1 1.15643e-07 Iterations, force evaluations = 959 1913 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8549 | 1.8549 | 1.8549 | 0.0 | 93.46 Neigh | 0.025892 | 0.025892 | 0.025892 | 0.0 | 1.30 Comm | 0.024958 | 0.024958 | 0.024958 | 0.0 | 1.26 Output | 0.0001862 | 0.0001862 | 0.0001862 | 0.0 | 0.01 Modify | 0.00094438 | 0.00094438 | 0.00094438 | 0.0 | 0.05 Other | | 0.07781 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 64 Dangerous builds = 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 : 1142549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142549 -17.803801 -17.803801 15.451709 -1.8339635 0.97987951 47.20921 -17.803801 0 1142600 -17.805062 -17.805062 -0.40792069 2.6077553 -2.7454577 -1.0860597 -17.805062 0 1142700 -17.805169 -17.805169 -0.024619176 -0.017810934 -0.024848585 -0.031198007 -17.805169 0 1142800 -17.80517 -17.80517 0.0010522596 -0.0088260684 -0.016128319 0.028111166 -17.80517 0 1142900 -17.80517 -17.80517 0.006970336 0.0037231288 0.0027104382 0.014477441 -17.80517 0 1143000 -17.80517 -17.80517 0.035402067 0.062250865 0.015741205 0.028214133 -17.80517 0 1143100 -17.80517 -17.80517 -0.025929463 0.0085692501 -0.04888429 -0.037473348 -17.80517 0 1143200 -17.80517 -17.80517 0.0011922088 0.012847362 -0.014462507 0.0051917717 -17.80517 0 1143300 -17.80517 -17.80517 0.00073903153 0.0048418325 -0.00055419767 -0.0020705402 -17.80517 0 1143400 -17.80517 -17.80517 -0.001698358 -0.0017556659 -0.0024651272 -0.00087428076 -17.80517 0 1143500 -17.80517 -17.80517 0.0012884578 0.0010086345 0.0011203875 0.0017363515 -17.80517 0 1143600 -17.80517 -17.80517 -0.0005792829 0.0011821073 -0.001334123 -0.001585833 -17.80517 0 1143700 -17.80517 -17.80517 5.0240822e-05 -0.00020570259 0.00025407338 0.00010235168 -17.80517 0 1143800 -17.80517 -17.80517 -0.00013850935 -0.00017041949 -6.7734551e-05 -0.00017737401 -17.80517 0 1143900 -17.80517 -17.80517 1.3986112e-06 -2.6052031e-05 3.7530635e-05 -7.2827705e-06 -17.80517 0 1144000 -17.80517 -17.80517 -3.2664009e-07 -1.7895314e-05 0.00017753893 -0.00016062353 -17.80517 0 1144100 -17.80517 -17.80517 -1.8038706e-05 -1.7261488e-05 -1.4017893e-06 -3.5452842e-05 -17.80517 0 1144119 -17.80517 -17.80517 1.5935386e-06 -2.5205255e-05 4.7679878e-05 -1.7694007e-05 -17.80517 0 Loop time of 3.21206 on 1 procs for 1570 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 = -17.8038008691 -17.8051698975 -17.8051698975 Force two-norm initial, final = 0.204272 2.4279e-07 Force max component initial, final = 0.200797 2.02895e-07 Final line search alpha, max atom move = 1 2.02895e-07 Iterations, force evaluations = 1570 3134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0165 | 3.0165 | 3.0165 | 0.0 | 93.91 Neigh | 0.029512 | 0.029512 | 0.029512 | 0.0 | 0.92 Comm | 0.039979 | 0.039979 | 0.039979 | 0.0 | 1.24 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.01 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.05 Other | | 0.1242 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 70 Dangerous builds = 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 : 1144119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144119 -17.808689 -17.808689 -5.1339106 -1.5068733 0.61588614 -14.510745 -17.808689 0 1144200 -17.80883 -17.80883 -0.0059509114 -0.0041656768 -0.020567026 0.0068799687 -17.80883 0 1144300 -17.808831 -17.808831 0.00042890409 -0.0021192606 0.0052083308 -0.0018023579 -17.808831 0 1144400 -17.808831 -17.808831 -0.00056450288 -0.042776855 0.02500024 0.016083106 -17.808831 0 1144500 -17.808831 -17.808831 0.0049901369 0.001821003 0.0043139626 0.0088354452 -17.808831 0 1144600 -17.808831 -17.808831 0.00027619762 5.3791058e-05 0.00014866802 0.00062613377 -17.808831 0 1144700 -17.808831 -17.808831 7.2476388e-05 3.3274365e-05 1.3431142e-05 0.00017072366 -17.808831 0 1144800 -17.808831 -17.808831 5.2272844e-05 5.143458e-05 1.7933023e-05 8.7450929e-05 -17.808831 0 1144830 -17.808831 -17.808831 -9.7007181e-08 -9.2578293e-06 3.0402102e-06 5.9265976e-06 -17.808831 0 Loop time of 1.48033 on 1 procs for 711 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8086886234 -17.8088312494 -17.8088312494 Force two-norm initial, final = 0.0630116 2.15946e-07 Force max component initial, final = 0.0617524 3.93908e-08 Final line search alpha, max atom move = 0.5 1.96954e-08 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3929 | 1.3929 | 1.3929 | 0.0 | 94.09 Neigh | 0.0098662 | 0.0098662 | 0.0098662 | 0.0 | 0.67 Comm | 0.017788 | 0.017788 | 0.017788 | 0.0 | 1.20 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00070357 | 0.00070357 | 0.00070357 | 0.0 | 0.05 Other | | 0.05899 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 23 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1144830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144830 -17.797824 -17.797824 13.979569 -2.7212606 1.7625865 42.897381 -17.797824 0 1144900 -17.798902 -17.798902 -0.38378827 -0.25962654 -0.06220456 -0.8295337 -17.798902 0 1145000 -17.798927 -17.798927 0.32776037 0.31482529 0.30857699 0.35987883 -17.798927 0 1145100 -17.798927 -17.798927 -0.015717047 0.0032993523 -0.042483506 -0.0079669871 -17.798927 0 1145200 -17.798927 -17.798927 0.0096594252 -0.0033301871 0.034219861 -0.001911398 -17.798927 0 1145300 -17.798927 -17.798927 0.00043052884 0.0032934933 -0.0026991774 0.00069727056 -17.798927 0 1145400 -17.798927 -17.798927 -0.00025364041 -0.00077736993 0.00024008968 -0.00022364097 -17.798927 0 1145420 -17.798927 -17.798927 0.00056612603 0.00065504811 0.00026363328 0.00077969669 -17.798927 0 Loop time of 1.2801 on 1 procs for 590 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 = -17.7978244461 -17.7989268997 -17.7989268997 Force two-norm initial, final = 0.185856 4.62089e-06 Force max component initial, final = 0.18252 3.31738e-06 Final line search alpha, max atom move = 1 3.31738e-06 Iterations, force evaluations = 590 1179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1925 | 1.1925 | 1.1925 | 0.0 | 93.15 Neigh | 0.022492 | 0.022492 | 0.022492 | 0.0 | 1.76 Comm | 0.016306 | 0.016306 | 0.016306 | 0.0 | 1.27 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.05 Other | | 0.04811 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145420 -17.789632 -17.789632 11.684882 -2.6342881 1.2215521 36.467381 -17.789632 0 1145500 -17.790438 -17.790438 0.65632525 0.18796795 0.5423886 1.2386192 -17.790438 0 1145600 -17.790452 -17.790452 0.0025668758 0.019368216 -0.0054825699 -0.0061850188 -17.790452 0 1145700 -17.790452 -17.790452 -0.039635076 -0.093217315 -0.021938755 -0.0037491573 -17.790452 0 1145800 -17.790452 -17.790452 -0.024314191 -0.067821098 0.0019385808 -0.007060057 -17.790452 0 1145900 -17.790452 -17.790452 -0.0012523208 -0.0013137638 -0.0025817745 0.00013857607 -17.790452 0 1146000 -17.790452 -17.790452 1.0808698e-05 0.00030307194 -1.3375182e-05 -0.00025727067 -17.790452 0 1146051 -17.790452 -17.790452 -1.4426044e-05 -3.0812817e-05 8.643309e-06 -2.1108625e-05 -17.790452 0 Loop time of 1.36466 on 1 procs for 631 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 = -17.7896323321 -17.7904524044 -17.7904524044 Force two-norm initial, final = 0.158153 1.63644e-07 Force max component initial, final = 0.155236 1.31228e-07 Final line search alpha, max atom move = 1 1.31228e-07 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2737 | 1.2737 | 1.2737 | 0.0 | 93.34 Neigh | 0.021344 | 0.021344 | 0.021344 | 0.0 | 1.56 Comm | 0.017234 | 0.017234 | 0.017234 | 0.0 | 1.26 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.05 Other | | 0.05158 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1146051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146051 -17.782812 -17.782812 9.7162661 -2.4864736 1.05011 30.585162 -17.782812 0 1146100 -17.783355 -17.783355 -0.10197359 -0.21950433 0.0006837004 -0.087100131 -17.783355 0 1146200 -17.783388 -17.783388 -0.11628328 -0.094374793 -0.31202001 0.057544977 -17.783388 0 1146300 -17.78339 -17.78339 0.22076126 0.086919239 0.27304077 0.30232376 -17.78339 0 1146400 -17.783391 -17.783391 -0.16374746 0.078645448 -0.27914397 -0.29074387 -17.783391 0 1146500 -17.783393 -17.783393 0.0097009844 0.0011848214 0.009285873 0.018632259 -17.783393 0 1146600 -17.783393 -17.783393 0.0070145711 0.0058452952 0.0051528309 0.010045587 -17.783393 0 1146700 -17.783393 -17.783393 0.0069822283 0.011174812 0.0022723602 0.0074995123 -17.783393 0 1146800 -17.783393 -17.783393 -0.0003964104 0.0013391541 -0.0002235299 -0.0023048554 -17.783393 0 1146900 -17.783393 -17.783393 0.0014440815 0.0014844508 0.0010306181 0.0018171756 -17.783393 0 1147000 -17.783393 -17.783393 -6.8637814e-05 -0.00032998148 0.00035041671 -0.00022634867 -17.783393 0 1147100 -17.783393 -17.783393 -3.23983e-05 4.5104587e-05 -4.7419651e-05 -9.4879837e-05 -17.783393 0 1147108 -17.783393 -17.783393 -1.0639868e-08 3.8660399e-07 -8.5723525e-08 -3.3280007e-07 -17.783393 0 Loop time of 2.13736 on 1 procs for 1057 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7828115643 -17.7833929199 -17.7833929199 Force two-norm initial, final = 0.132747 6.1122e-08 Force max component initial, final = 0.130251 1.27852e-08 Final line search alpha, max atom move = 0.5 6.39262e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0128 | 2.0128 | 2.0128 | 0.0 | 94.17 Neigh | 0.015784 | 0.015784 | 0.015784 | 0.0 | 0.74 Comm | 0.025872 | 0.025872 | 0.025872 | 0.0 | 1.21 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.0010657 | 0.0010657 | 0.0010657 | 0.0 | 0.05 Other | | 0.08168 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1147108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147108 -17.777388 -17.777388 6.9869542 -2.7855387 0.33613871 23.410262 -17.777388 0 1147200 -17.777745 -17.777745 -0.083719702 -0.029497992 -0.1094668 -0.11219431 -17.777745 0 1147300 -17.777748 -17.777748 -0.033356998 -0.019643384 -0.058607473 -0.021820136 -17.777748 0 1147400 -17.777748 -17.777748 -0.025281704 -0.064308155 0.013669089 -0.025206044 -17.777748 0 1147500 -17.777748 -17.777748 -0.018910562 -0.0070250996 -0.050127167 0.00042058138 -17.777748 0 1147600 -17.777748 -17.777748 -0.006719522 -0.0084105459 -0.010281263 -0.0014667565 -17.777748 0 1147654 -17.777748 -17.777748 0.00053435741 0.001381622 0.00042542996 -0.00020397975 -17.777748 0 Loop time of 1.11222 on 1 procs for 546 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 = -17.7773881959 -17.7777481163 -17.7777481163 Force two-norm initial, final = 0.102044 6.72974e-06 Force max component initial, final = 0.0997317 5.88776e-06 Final line search alpha, max atom move = 1 5.88776e-06 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.042 | 1.042 | 1.042 | 0.0 | 93.69 Neigh | 0.012173 | 0.012173 | 0.012173 | 0.0 | 1.09 Comm | 0.014668 | 0.014668 | 0.014668 | 0.0 | 1.32 Output | 8.0347e-05 | 8.0347e-05 | 8.0347e-05 | 0.0 | 0.01 Modify | 0.00053406 | 0.00053406 | 0.00053406 | 0.0 | 0.05 Other | | 0.04273 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1147654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147654 -17.773294 -17.773294 5.8209317 -1.7325984 0.61937654 18.576017 -17.773294 0 1147700 -17.773498 -17.773498 0.094014076 0.30767497 -0.48047024 0.45483749 -17.773498 0 1147800 -17.773513 -17.773513 0.023728667 0.082976438 0.1479272 -0.15971763 -17.773513 0 1147900 -17.773514 -17.773514 0.0058695083 -0.0045487202 0.011033581 0.011123664 -17.773514 0 1148000 -17.773514 -17.773514 0.005967284 0.01576263 -0.0035058574 0.0056450793 -17.773514 0 1148100 -17.773514 -17.773514 0.0011728271 -0.0022008746 0.00017481328 0.0055445425 -17.773514 0 1148200 -17.773514 -17.773514 0.0006693324 -0.00080512495 -0.00048505168 0.0032981738 -17.773514 0 1148300 -17.773514 -17.773514 0.0012008322 -0.00066628076 -0.00086350973 0.0051322872 -17.773514 0 1148400 -17.773514 -17.773514 -0.00096908261 -0.0013218476 -7.2331457e-05 -0.0015130687 -17.773514 0 1148500 -17.773514 -17.773514 2.7089312e-05 2.8559986e-05 3.5688504e-05 1.7019448e-05 -17.773514 0 1148600 -17.773514 -17.773514 -7.3304476e-07 -9.3303565e-07 -1.0929539e-06 -1.7314472e-07 -17.773514 0 1148700 -17.773514 -17.773514 2.3452875e-08 -8.0118552e-09 2.4940906e-07 -1.7103858e-07 -17.773514 0 1148721 -17.773514 -17.773514 -5.9875213e-10 2.6218423e-09 -1.3196169e-09 -3.0984818e-09 -17.773514 0 Loop time of 2.1902 on 1 procs for 1067 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7732939537 -17.7735135984 -17.7735135984 Force two-norm initial, final = 0.0807194 1.08931e-10 Force max component initial, final = 0.0791586 2.21306e-11 Final line search alpha, max atom move = 0.5 1.10653e-11 Iterations, force evaluations = 1067 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0658 | 2.0658 | 2.0658 | 0.0 | 94.32 Neigh | 0.01323 | 0.01323 | 0.01323 | 0.0 | 0.60 Comm | 0.026429 | 0.026429 | 0.026429 | 0.0 | 1.21 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.05 Other | | 0.08352 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1148721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148721 -17.770498 -17.770498 3.973907 -1.2237968 0.41462711 12.730891 -17.770498 0 1148800 -17.770601 -17.770601 0.0092342684 0.1306978 -0.072480389 -0.030514602 -17.770601 0 1148900 -17.770603 -17.770603 -0.03862844 0.0093791867 -0.096795938 -0.028468568 -17.770603 0 1149000 -17.770603 -17.770603 -0.057483162 -0.059606812 -0.10898934 -0.0038533391 -17.770603 0 1149100 -17.770603 -17.770603 -0.0038954385 -0.0087738331 -0.0033034802 0.00039099765 -17.770603 0 1149200 -17.770603 -17.770603 -0.0013212332 -0.0021549652 0.0024264221 -0.0042351565 -17.770603 0 1149300 -17.770603 -17.770603 -0.0025739237 -0.0056012835 -0.0019050776 -0.00021540993 -17.770603 0 1149391 -17.770603 -17.770603 8.536171e-05 0.00011127947 0.00017437482 -2.9569164e-05 -17.770603 0 Loop time of 1.40773 on 1 procs for 670 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 = -17.7704982426 -17.77060302 -17.77060302 Force two-norm initial, final = 0.0553372 1.59274e-06 Force max component initial, final = 0.0542629 7.43347e-07 Final line search alpha, max atom move = 1 7.43347e-07 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3273 | 1.3273 | 1.3273 | 0.0 | 94.29 Neigh | 0.0089266 | 0.0089266 | 0.0089266 | 0.0 | 0.63 Comm | 0.016544 | 0.016544 | 0.016544 | 0.0 | 1.18 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00075293 | 0.00075293 | 0.00075293 | 0.0 | 0.05 Other | | 0.05407 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1149391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149391 -17.768947 -17.768947 2.1982666 -0.67846056 0.21609798 7.0571625 -17.768947 0 1149400 -17.768969 -17.768969 0.85535689 0.37990537 0.22982259 1.9563427 -17.768969 0 1149500 -17.768979 -17.768979 0.09338944 0.1139342 0.069857452 0.096376667 -17.768979 0 1149600 -17.768979 -17.768979 -0.044330406 -0.054477794 -0.036614123 -0.041899303 -17.768979 0 1149700 -17.768979 -17.768979 0.00020907992 -0.006664981 -0.0093916373 0.016683858 -17.768979 0 1149800 -17.768979 -17.768979 0.0019094572 0.0015910538 -0.0012203643 0.0053576821 -17.768979 0 1149900 -17.768979 -17.768979 6.6013225e-05 0.00025949595 6.2699754e-06 -6.7726252e-05 -17.768979 0 1150000 -17.768979 -17.768979 -2.9365431e-06 -2.8858609e-06 -2.0640125e-06 -3.8597559e-06 -17.768979 0 1150031 -17.768979 -17.768979 2.607818e-06 2.1173909e-06 1.9758203e-06 3.7302429e-06 -17.768979 0 Loop time of 1.32228 on 1 procs for 640 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 = -17.7689465799 -17.7689793193 -17.7689793193 Force two-norm initial, final = 0.0306753 2.32932e-08 Force max component initial, final = 0.0300846 1.5902e-08 Final line search alpha, max atom move = 1 1.5902e-08 Iterations, force evaluations = 640 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2499 | 1.2499 | 1.2499 | 0.0 | 94.53 Neigh | 0.0028603 | 0.0028603 | 0.0028603 | 0.0 | 0.22 Comm | 0.015721 | 0.015721 | 0.015721 | 0.0 | 1.19 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00063825 | 0.00063825 | 0.00063825 | 0.0 | 0.05 Other | | 0.05299 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150031 -17.768618 -17.768618 0.4839642 -0.12501758 0.023653143 1.553257 -17.768618 0 1150100 -17.76862 -17.76862 -0.011891742 -0.014905879 -0.010229749 -0.010539599 -17.76862 0 1150200 -17.76862 -17.76862 -0.00294415 -0.0024264183 -0.0091595065 0.0027534748 -17.76862 0 1150219 -17.76862 -17.76862 0.00066120884 0.00054835074 0.00077391583 0.00066135994 -17.76862 0 Loop time of 0.385208 on 1 procs for 188 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 = -17.7686181513 -17.7686197706 -17.7686197706 Force two-norm initial, final = 0.006741 5.92283e-06 Force max component initial, final = 0.0066221 3.29955e-06 Final line search alpha, max atom move = 1 3.29955e-06 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36325 | 0.36325 | 0.36325 | 0.0 | 94.30 Neigh | 0.0014431 | 0.0014431 | 0.0014431 | 0.0 | 0.37 Comm | 0.0046203 | 0.0046203 | 0.0046203 | 0.0 | 1.20 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.01 Modify | 0.00019646 | 0.00019646 | 0.00019646 | 0.0 | 0.05 Other | | 0.01565 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150219 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150219 -17.769509 -17.769509 -1.1810295 0.41565616 -0.16195352 -3.7967911 -17.769509 0 1150300 -17.769518 -17.769518 -0.13599898 -0.20184115 0.065707512 -0.27186329 -17.769518 0 1150400 -17.769519 -17.769519 -0.08172569 -0.11575889 -0.055173595 -0.074244587 -17.769519 0 1150500 -17.769519 -17.769519 -0.049185255 -0.099574604 -0.054726096 0.0067449351 -17.769519 0 1150600 -17.769519 -17.769519 -0.0091079334 -0.031441538 -0.059390637 0.063508375 -17.769519 0 1150700 -17.769519 -17.769519 0.005962195 0.0059403425 0.0095214367 0.0024248059 -17.769519 0 1150800 -17.769519 -17.769519 -0.0012651638 -0.0014259543 -0.00058582729 -0.0017837097 -17.769519 0 1150900 -17.769519 -17.769519 0.00081679677 -0.0022848371 -0.0020869306 0.006822158 -17.769519 0 1150978 -17.769519 -17.769519 -0.00059338766 -0.00056261227 -0.00030011618 -0.00091743454 -17.769519 0 Loop time of 1.55561 on 1 procs for 759 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 = -17.7695091338 -17.7695189271 -17.7695189271 Force two-norm initial, final = 0.016532 4.8054e-06 Force max component initial, final = 0.0161874 3.91143e-06 Final line search alpha, max atom move = 1 3.91143e-06 Iterations, force evaluations = 759 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4733 | 1.4733 | 1.4733 | 0.0 | 94.71 Neigh | 0.0014491 | 0.0014491 | 0.0014491 | 0.0 | 0.09 Comm | 0.019222 | 0.019222 | 0.019222 | 0.0 | 1.24 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00072408 | 0.00072408 | 0.00072408 | 0.0 | 0.05 Other | | 0.06081 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1150978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150978 -17.771633 -17.771633 -2.8125348 0.92195406 -0.34431049 -9.0152479 -17.771633 0 1151000 -17.771682 -17.771682 -0.11583003 -0.15441412 -0.1082709 -0.08480508 -17.771682 0 1151100 -17.771689 -17.771689 0.061237604 -0.10078138 0.1453541 0.13914009 -17.771689 0 1151200 -17.771689 -17.771689 0.0082653174 -0.017221366 0.016587965 0.025429354 -17.771689 0 1151300 -17.771689 -17.771689 5.517042e-06 -0.00045131362 -0.0043282371 0.0047961019 -17.771689 0 1151400 -17.771689 -17.771689 0.00080718468 -0.00028855988 -0.00021463102 0.0029247449 -17.771689 0 1151500 -17.771689 -17.771689 -0.0024191692 -0.0070127497 -0.0041129653 0.0038682072 -17.771689 0 1151600 -17.771689 -17.771689 -0.0017541177 -0.0014497846 -0.0016934031 -0.0021191653 -17.771689 0 1151700 -17.771689 -17.771689 0.00035103645 0.00051777595 0.00050145291 3.3880482e-05 -17.771689 0 1151800 -17.771689 -17.771689 2.5172304e-05 2.6119731e-05 8.6001691e-05 -3.6604511e-05 -17.771689 0 1151838 -17.771689 -17.771689 -6.5500623e-05 -9.7600508e-05 -5.5654802e-05 -4.3246558e-05 -17.771689 0 Loop time of 1.74586 on 1 procs for 860 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 = -17.7716328583 -17.7716892002 -17.7716892002 Force two-norm initial, final = 0.0392186 5.24436e-07 Force max component initial, final = 0.0384342 4.1604e-07 Final line search alpha, max atom move = 1 4.1604e-07 Iterations, force evaluations = 860 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6517 | 1.6517 | 1.6517 | 0.0 | 94.61 Neigh | 0.0048089 | 0.0048089 | 0.0048089 | 0.0 | 0.28 Comm | 0.021701 | 0.021701 | 0.021701 | 0.0 | 1.24 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00084901 | 0.00084901 | 0.00084901 | 0.0 | 0.05 Other | | 0.06662 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151838 -17.775018 -17.775018 -4.4177633 1.3781792 -0.52044021 -14.111029 -17.775018 0 1151900 -17.775154 -17.775154 -0.43952366 -0.30744433 -1.3439129 0.33278627 -17.775154 0 1152000 -17.775157 -17.775157 -0.04969443 -0.18969193 0.22030611 -0.17969747 -17.775157 0 1152100 -17.775158 -17.775158 0.051019601 -0.085046557 0.12580649 0.11229887 -17.775158 0 1152200 -17.775159 -17.775159 0.0048655686 0.090197589 0.065236544 -0.14083743 -17.775159 0 1152300 -17.775159 -17.775159 -0.015793775 0.036715464 0.01482121 -0.098918001 -17.775159 0 1152400 -17.775159 -17.775159 -0.0041159896 -0.0020357745 -0.028286679 0.017974484 -17.775159 0 1152500 -17.775159 -17.775159 -0.0080511861 0.01181549 -0.0034823451 -0.032486703 -17.775159 0 1152600 -17.775159 -17.775159 0.0013472464 0.0027993189 0.001118072 0.00012434829 -17.775159 0 1152700 -17.775159 -17.775159 -0.00026349197 -0.00043283096 -0.00023300157 -0.00012464338 -17.775159 0 1152702 -17.775159 -17.775159 0.00067680538 0.0010196395 0.00050825787 0.00050251873 -17.775159 0 Loop time of 1.73749 on 1 procs for 864 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 = -17.7750184704 -17.7751593449 -17.7751593449 Force two-norm initial, final = 0.0613549 5.36471e-06 Force max component initial, final = 0.0601515 4.34556e-06 Final line search alpha, max atom move = 1 4.34556e-06 Iterations, force evaluations = 864 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6377 | 1.6377 | 1.6377 | 0.0 | 94.26 Neigh | 0.010177 | 0.010177 | 0.010177 | 0.0 | 0.59 Comm | 0.022034 | 0.022034 | 0.022034 | 0.0 | 1.27 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00085306 | 0.00085306 | 0.00085306 | 0.0 | 0.05 Other | | 0.06653 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 25 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152702 -17.779707 -17.779707 -6.0039713 1.7627773 -0.68991721 -19.084774 -17.779707 0 1152800 -17.779968 -17.779968 -0.036406467 0.72199949 -0.57912635 -0.25209254 -17.779968 0 1152900 -17.77997 -17.77997 -0.022721673 -0.015499585 -0.072367243 0.019701809 -17.77997 0 1153000 -17.77997 -17.77997 0.0023241779 0.0010471075 0.0054394346 0.00048599162 -17.77997 0 1153100 -17.77997 -17.77997 8.7350791e-05 4.8619559e-05 6.3864433e-05 0.00014956838 -17.77997 0 1153200 -17.77997 -17.77997 -4.972415e-05 -0.0001562228 1.0333354e-05 -3.2830026e-06 -17.77997 0 1153300 -17.77997 -17.77997 9.2013736e-06 6.5241249e-05 -1.0198094e-05 -2.7439034e-05 -17.77997 0 1153313 -17.77997 -17.77997 -3.8678227e-05 -2.0064498e-05 -5.4357135e-05 -4.1613048e-05 -17.77997 0 Loop time of 1.28571 on 1 procs for 611 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 = -17.7797070536 -17.7799701765 -17.7799701765 Force two-norm initial, final = 0.0829344 3.04208e-07 Force max component initial, final = 0.0813379 2.31612e-07 Final line search alpha, max atom move = 1 2.31612e-07 Iterations, force evaluations = 611 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2131 | 1.2131 | 1.2131 | 0.0 | 94.36 Neigh | 0.0075021 | 0.0075021 | 0.0075021 | 0.0 | 0.58 Comm | 0.015823 | 0.015823 | 0.015823 | 0.0 | 1.23 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.05 Other | | 0.0485 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1153313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153313 -17.785775 -17.785775 -6.8352199 2.9919414 -0.68813431 -22.809467 -17.785775 0 1153400 -17.786169 -17.786169 0.028628496 0.014530823 -0.002131406 0.073486072 -17.786169 0 1153500 -17.786177 -17.786177 0.05817671 0.022216168 0.20528395 -0.052969985 -17.786177 0 1153600 -17.786177 -17.786177 0.017730369 0.033131465 0.022902252 -0.0028426107 -17.786177 0 1153700 -17.786177 -17.786177 0.0084485427 0.011601758 0.0090849169 0.0046589533 -17.786177 0 1153800 -17.786177 -17.786177 0.0012206846 0.00058286713 0.0021494496 0.0009297371 -17.786177 0 1153900 -17.786177 -17.786177 3.0490528e-06 9.8956433e-07 4.6970117e-06 3.4605824e-06 -17.786177 0 1153920 -17.786177 -17.786177 5.1075966e-05 4.8358299e-05 9.7107286e-05 7.7623122e-06 -17.786177 0 Loop time of 1.24806 on 1 procs for 607 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7857753984 -17.7861772208 -17.7861772208 Force two-norm initial, final = 0.0996103 4.66091e-07 Force max component initial, final = 0.0971873 4.13649e-07 Final line search alpha, max atom move = 1 4.13649e-07 Iterations, force evaluations = 607 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1647 | 1.1647 | 1.1647 | 0.0 | 93.32 Neigh | 0.018714 | 0.018714 | 0.018714 | 0.0 | 1.50 Comm | 0.016557 | 0.016557 | 0.016557 | 0.0 | 1.33 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.05 Other | | 0.04736 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1153920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153920 -17.793238 -17.793238 -9.1053838 2.1705811 -0.9972303 -28.489502 -17.793238 0 1154000 -17.793845 -17.793845 0.073393201 0.18414793 -0.013537265 0.049568936 -17.793845 0 1154100 -17.793851 -17.793851 0.0016544315 0.0019971699 0.01059172 -0.0076255955 -17.793851 0 1154200 -17.793851 -17.793851 0.005638535 0.0059682881 0.011143125 -0.00019580787 -17.793851 0 1154300 -17.793851 -17.793851 -0.01196428 -0.037081187 -0.008302848 0.0094911958 -17.793851 0 1154400 -17.793851 -17.793851 -0.0083242509 0.003046553 -0.012986144 -0.015033162 -17.793851 0 1154500 -17.793851 -17.793851 -0.0097878214 -0.024329248 -0.0053676231 0.00033340675 -17.793851 0 1154600 -17.793851 -17.793851 -0.0018415526 0.0022697101 -0.0041426612 -0.0036517066 -17.793851 0 1154700 -17.793851 -17.793851 0.00047901419 -0.00017263029 0.00060504242 0.0010046304 -17.793851 0 1154800 -17.793851 -17.793851 0.0030778652 0.0051386551 0.00062811169 0.0034668287 -17.793851 0 1154900 -17.793851 -17.793851 0.00050491306 -0.00073818446 0.0022281903 2.4733332e-05 -17.793851 0 1155000 -17.793851 -17.793851 -0.00037802473 -0.00018986496 -0.00044817463 -0.00049603461 -17.793851 0 1155100 -17.793851 -17.793851 8.3769906e-06 6.3900624e-06 8.8730096e-06 9.8678999e-06 -17.793851 0 1155171 -17.793851 -17.793851 1.4912825e-05 4.8853326e-06 1.8089593e-05 2.1763549e-05 -17.793851 0 Loop time of 2.53961 on 1 procs for 1251 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 = -17.7932384551 -17.7938510355 -17.7938510355 Force two-norm initial, final = 0.123613 1.22588e-07 Force max component initial, final = 0.121353 9.27039e-08 Final line search alpha, max atom move = 1 9.27039e-08 Iterations, force evaluations = 1251 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3857 | 2.3857 | 2.3857 | 0.0 | 93.94 Neigh | 0.022171 | 0.022171 | 0.022171 | 0.0 | 0.87 Comm | 0.032722 | 0.032722 | 0.032722 | 0.0 | 1.29 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.01 Modify | 0.0012498 | 0.0012498 | 0.0012498 | 0.0 | 0.05 Other | | 0.09753 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 50 Dangerous builds = 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 : 1155171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155171 -17.802108 -17.802108 -10.165023 2.8739318 -0.84977941 -32.519222 -17.802108 0 1155200 -17.802837 -17.802837 0.56534794 0.86598326 0.29289363 0.53716693 -17.802837 0 1155300 -17.802923 -17.802923 -0.14118049 -0.56005572 0.12766672 0.0088475206 -17.802923 0 1155400 -17.802925 -17.802925 0.10653684 0.17024093 0.028150456 0.12121915 -17.802925 0 1155500 -17.802925 -17.802925 0.0050911743 0.041097737 -0.016719909 -0.009104306 -17.802925 0 1155600 -17.802925 -17.802925 3.3988984e-05 0.00011353313 -0.00011903433 0.00010746815 -17.802925 0 1155700 -17.802925 -17.802925 2.9714937e-05 4.8136298e-05 -0.0001178009 0.00015880942 -17.802925 0 1155787 -17.802925 -17.802925 -0.00018654921 -0.0004746571 -0.00017428153 8.9291008e-05 -17.802925 0 Loop time of 1.32068 on 1 procs for 616 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 = -17.8021075121 -17.8029246519 -17.8029246519 Force two-norm initial, final = 0.141186 2.19929e-06 Force max component initial, final = 0.138464 2.02002e-06 Final line search alpha, max atom move = 1 2.02002e-06 Iterations, force evaluations = 616 1229 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2351 | 1.2351 | 1.2351 | 0.0 | 93.52 Neigh | 0.017884 | 0.017884 | 0.017884 | 0.0 | 1.35 Comm | 0.016607 | 0.016607 | 0.016607 | 0.0 | 1.26 Output | 0.00010848 | 0.00010848 | 0.00010848 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.05 Other | | 0.05033 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 42 Dangerous builds = 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 : 1155787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155787 -17.812332 -17.812332 -12.566564 0.77121298 -1.1873301 -37.283576 -17.812332 0 1155800 -17.81319 -17.81319 -1.8888763 -5.5955849 1.9577165 -2.0287605 -17.81319 0 1155900 -17.813387 -17.813387 -0.21174417 -0.12225893 -0.64825317 0.1352796 -17.813387 0 1156000 -17.813393 -17.813393 0.2972103 0.028434162 0.50893733 0.35425941 -17.813393 0 1156100 -17.813396 -17.813396 -0.079923916 0.1625885 0.054745213 -0.45710546 -17.813396 0 1156200 -17.813399 -17.813399 0.010224331 0.0089346443 0.016689237 0.0050491126 -17.813399 0 1156300 -17.813399 -17.813399 -0.015320217 -0.040383325 -0.016803918 0.011226593 -17.813399 0 1156400 -17.813399 -17.813399 0.005180419 0.0010152038 0.003428935 0.011097118 -17.813399 0 1156500 -17.813399 -17.813399 0.0012785991 0.0014514891 0.0021049732 0.00027933485 -17.813399 0 1156545 -17.813399 -17.813399 -0.0011547723 -0.00075966015 -0.00097148534 -0.0017331715 -17.813399 0 Loop time of 1.57676 on 1 procs for 758 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 = -17.8123323102 -17.8133994946 -17.8133994946 Force two-norm initial, final = 0.1612 1.04558e-05 Force max component initial, final = 0.158682 7.37667e-06 Final line search alpha, max atom move = 1 7.37667e-06 Iterations, force evaluations = 758 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4749 | 1.4749 | 1.4749 | 0.0 | 93.54 Neigh | 0.020574 | 0.020574 | 0.020574 | 0.0 | 1.30 Comm | 0.019845 | 0.019845 | 0.019845 | 0.0 | 1.26 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00075269 | 0.00075269 | 0.00075269 | 0.0 | 0.05 Other | | 0.0606 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 1156545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156545 -17.823784 -17.823784 -12.808297 1.1520961 -1.6597528 -37.917236 -17.823784 0 1156600 -17.824931 -17.824931 -3.3759741 -6.7403071 -2.7643322 -0.62328297 -17.824931 0 1156700 -17.824974 -17.824974 0.01004694 -0.015879948 0.029894635 0.016126132 -17.824974 0 1156800 -17.824974 -17.824974 0.027364444 0.0217446 0.013369343 0.046979388 -17.824974 0 1156900 -17.824974 -17.824974 0.011561085 0.0084400666 0.012617168 0.013626019 -17.824974 0 1157000 -17.824974 -17.824974 -0.015888755 0.013178202 -0.020231486 -0.040612982 -17.824974 0 1157100 -17.824974 -17.824974 -0.01395932 -0.013291362 -0.0081701109 -0.020416488 -17.824974 0 1157200 -17.824974 -17.824974 -0.0070386378 -0.010280227 -0.0047802231 -0.0060554629 -17.824974 0 1157300 -17.824974 -17.824974 -0.00042707966 -1.3165772e-05 0.00039686865 -0.0016649419 -17.824974 0 1157351 -17.824974 -17.824974 1.8154236e-05 6.1696478e-06 -0.00016904219 0.00021733525 -17.824974 0 Loop time of 1.64843 on 1 procs for 806 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 = -17.8237840169 -17.8249743002 -17.8249743002 Force two-norm initial, final = 0.164248 1.38765e-06 Force max component initial, final = 0.161297 9.24548e-07 Final line search alpha, max atom move = 1 9.24548e-07 Iterations, force evaluations = 806 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5376 | 1.5376 | 1.5376 | 0.0 | 93.28 Neigh | 0.024828 | 0.024828 | 0.024828 | 0.0 | 1.51 Comm | 0.022125 | 0.022125 | 0.022125 | 0.0 | 1.34 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.05 Other | | 0.06295 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 60 Dangerous builds = 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 : 1157351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157351 -17.835874 -17.835874 -13.181042 0.58882115 -0.92962079 -39.202327 -17.835874 0 1157400 -17.837062 -17.837062 -0.29631171 0.33144332 0.86214886 -2.0825273 -17.837062 0 1157500 -17.83712 -17.83712 0.050939822 0.35282428 -0.38474107 0.18473625 -17.83712 0 1157600 -17.837127 -17.837127 0.042552598 0.14526144 0.068331481 -0.085935125 -17.837127 0 1157700 -17.837127 -17.837127 -0.19799427 -0.31378186 -0.15037556 -0.12982539 -17.837127 0 1157800 -17.837127 -17.837127 0.027350005 0.021100946 0.044929634 0.016019435 -17.837127 0 1157900 -17.837127 -17.837127 0.0014097484 -0.0031060332 -0.010161991 0.01749727 -17.837127 0 1158000 -17.837127 -17.837127 -0.0072139328 -0.000366939 -0.00900653 -0.012268329 -17.837127 0 1158100 -17.837127 -17.837127 -0.0022387894 -0.0023444229 -0.0022998985 -0.0020720469 -17.837127 0 1158200 -17.837127 -17.837127 0.00028007649 0.00066691588 0.00096153722 -0.00078822363 -17.837127 0 1158300 -17.837127 -17.837127 0.0014784452 0.0003182973 0.00060489922 0.0035121391 -17.837127 0 1158400 -17.837127 -17.837127 -0.00086415728 -0.00110737 -0.0013349532 -0.00015014853 -17.837127 0 1158500 -17.837127 -17.837127 -0.00078109132 -0.00111885 -0.0010311659 -0.00019325811 -17.837127 0 1158573 -17.837127 -17.837127 -6.6908242e-05 -8.439008e-05 -9.5400801e-05 -2.0933843e-05 -17.837127 0 Loop time of 2.61519 on 1 procs for 1222 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 = -17.8358736263 -17.8371270712 -17.8371270712 Force two-norm initial, final = 0.169515 5.58749e-07 Force max component initial, final = 0.166675 4.05429e-07 Final line search alpha, max atom move = 1 4.05429e-07 Iterations, force evaluations = 1222 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4517 | 2.4517 | 2.4517 | 0.0 | 93.75 Neigh | 0.030346 | 0.030346 | 0.030346 | 0.0 | 1.16 Comm | 0.031924 | 0.031924 | 0.031924 | 0.0 | 1.22 Output | 0.00025249 | 0.00025249 | 0.00025249 | 0.0 | 0.01 Modify | 0.0012927 | 0.0012927 | 0.0012927 | 0.0 | 0.05 Other | | 0.09967 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 68 Dangerous builds = 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 : 1158573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158573 -17.847621 -17.847621 -12.871286 -1.6250407 -0.27471812 -36.714099 -17.847621 0 1158600 -17.848624 -17.848624 -0.040665357 -1.6317976 6.1407448 -4.6309433 -17.848624 0 1158700 -17.848717 -17.848717 -0.59723755 -0.42555771 0.14109232 -1.5072473 -17.848717 0 1158800 -17.848724 -17.848724 -0.091817788 0.036279738 -0.061889633 -0.24984347 -17.848724 0 1158900 -17.848726 -17.848726 0.35464733 0.55061085 0.57598332 -0.062652177 -17.848726 0 1159000 -17.848729 -17.848729 0.0013706376 -0.003833525 0.011651606 -0.003706168 -17.848729 0 1159067 -17.848729 -17.848729 6.1752219e-05 -0.0010439811 4.3711902e-06 0.0012248665 -17.848729 0 Loop time of 1.04407 on 1 procs for 494 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8476209144 -17.8487286146 -17.8487286146 Force two-norm initial, final = 0.158841 8.45734e-06 Force max component initial, final = 0.156017 5.20542e-06 Final line search alpha, max atom move = 1 5.20542e-06 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9692 | 0.9692 | 0.9692 | 0.0 | 92.83 Neigh | 0.021765 | 0.021765 | 0.021765 | 0.0 | 2.08 Comm | 0.013468 | 0.013468 | 0.013468 | 0.0 | 1.29 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.05 Other | | 0.03903 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 54 Dangerous builds = 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 : 1159067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159067 -17.857474 -17.857474 -10.31218 -2.1367649 0.86135009 -29.661126 -17.857474 0 1159100 -17.858127 -17.858127 -0.1858188 -0.21743987 -0.4788203 0.13880378 -17.858127 0 1159200 -17.858193 -17.858193 0.046353977 -0.06294031 0.013088677 0.18891357 -17.858193 0 1159300 -17.858193 -17.858193 -0.01725542 0.045953929 -0.084295842 -0.013424346 -17.858193 0 1159400 -17.858193 -17.858193 -0.0015244364 -0.009517707 0.010457682 -0.0055132844 -17.858193 0 1159500 -17.858194 -17.858194 -0.00043417123 -0.0025217236 -0.0015540046 0.0027732145 -17.858194 0 1159600 -17.858194 -17.858194 0.0051309305 0.0078910181 -0.0035849149 0.011086688 -17.858194 0 1159690 -17.858194 -17.858194 0.00023470382 0.00035448908 -0.00027923893 0.00062886131 -17.858194 0 Loop time of 1.29294 on 1 procs for 623 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 = -17.8574736246 -17.8581935156 -17.8581935156 Force two-norm initial, final = 0.128576 3.30631e-06 Force max component initial, final = 0.125986 2.67129e-06 Final line search alpha, max atom move = 1 2.67129e-06 Iterations, force evaluations = 623 1245 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2129 | 1.2129 | 1.2129 | 0.0 | 93.81 Neigh | 0.015153 | 0.015153 | 0.015153 | 0.0 | 1.17 Comm | 0.015739 | 0.015739 | 0.015739 | 0.0 | 1.22 Output | 0.00011253 | 0.00011253 | 0.00011253 | 0.0 | 0.01 Modify | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.05 Other | | 0.04842 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 40 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159690 -17.863655 -17.863655 -6.0281446 -2.7451592 2.4801542 -17.819429 -17.863655 0 1159700 -17.863827 -17.863827 3.0474336 6.4845198 5.1463748 -2.4885938 -17.863827 0 1159800 -17.863907 -17.863907 0.091922223 0.088869456 0.17604839 0.010848818 -17.863907 0 1159900 -17.863909 -17.863909 0.0051581231 -0.01242748 -0.07760222 0.10550407 -17.863909 0 1160000 -17.863909 -17.863909 -0.0068741742 0.0021783729 -0.010171819 -0.012629077 -17.863909 0 1160087 -17.863909 -17.863909 0.00019085843 -1.0816749e-05 0.00010805017 0.00047534187 -17.863909 0 Loop time of 0.778771 on 1 procs for 397 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8636549131 -17.8639088331 -17.8639088331 Force two-norm initial, final = 0.0786066 2.17372e-06 Force max component initial, final = 0.0756609 2.01841e-06 Final line search alpha, max atom move = 1 2.01841e-06 Iterations, force evaluations = 397 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72779 | 0.72779 | 0.72779 | 0.0 | 93.45 Neigh | 0.011033 | 0.011033 | 0.011033 | 0.0 | 1.42 Comm | 0.0098531 | 0.0098531 | 0.0098531 | 0.0 | 1.27 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.05 Other | | 0.02962 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1160087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160087 -17.864875 -17.864875 -1.1767362 -4.8440056 4.071503 -2.757706 -17.864875 0 1160100 -17.864881 -17.864881 0.052670154 0.46996734 -0.47173127 0.1597744 -17.864881 0 1160200 -17.864882 -17.864882 0.023571365 0.063833724 -0.016905648 0.023786017 -17.864882 0 1160300 -17.864882 -17.864882 0.019422961 0.021970223 0.011270853 0.025027808 -17.864882 0 1160400 -17.864882 -17.864882 0.016861107 -0.015230067 0.036016123 0.029797266 -17.864882 0 1160500 -17.864882 -17.864882 -0.0026662635 -0.0026817444 -0.0032466896 -0.0020703564 -17.864882 0 1160600 -17.864882 -17.864882 0.00037321115 0.00020031904 0.00090099263 1.8321787e-05 -17.864882 0 1160658 -17.864882 -17.864882 -0.00021280883 8.3290218e-05 -0.00046966632 -0.00025205037 -17.864882 0 Loop time of 1.16057 on 1 procs for 571 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 = -17.8648747812 -17.8648822461 -17.8648822461 Force two-norm initial, final = 0.0293873 2.36974e-06 Force max component initial, final = 0.0205634 1.99354e-06 Final line search alpha, max atom move = 1 1.99354e-06 Iterations, force evaluations = 571 1139 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0985 | 1.0985 | 1.0985 | 0.0 | 94.65 Neigh | 0.0037737 | 0.0037737 | 0.0037737 | 0.0 | 0.33 Comm | 0.013749 | 0.013749 | 0.013749 | 0.0 | 1.18 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.05 Other | | 0.04395 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 8 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1160658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160658 -17.861243 -17.861243 4.1454307 -5.6089952 5.5559614 12.489326 -17.861243 0 1160700 -17.861355 -17.861355 0.36946796 -0.73196465 1.6762725 0.16409603 -17.861355 0 1160800 -17.86136 -17.86136 -0.0353146 -0.11170182 0.032074718 -0.0263167 -17.86136 0 1160900 -17.86136 -17.86136 -0.129648 -0.13733851 -0.1020787 -0.14952679 -17.86136 0 1161000 -17.861361 -17.861361 0.016990377 -0.030859048 0.10771066 -0.025880478 -17.861361 0 1161100 -17.861361 -17.861361 -0.0072882247 0.01258441 -0.0080070047 -0.026442079 -17.861361 0 1161200 -17.861361 -17.861361 -0.0099286338 -0.012889176 -0.017841098 0.0009443732 -17.861361 0 1161300 -17.861361 -17.861361 -0.0075099598 -0.0068074003 -0.0051812617 -0.010541217 -17.861361 0 1161400 -17.861361 -17.861361 0.00051207728 0.00080270894 0.001286254 -0.00055273107 -17.861361 0 1161500 -17.861361 -17.861361 -0.00028513717 0.00012013769 -0.00032523818 -0.00065031103 -17.861361 0 1161600 -17.861361 -17.861361 -2.3332197e-05 -4.1509327e-05 -0.00014951681 0.00012102955 -17.861361 0 1161700 -17.861361 -17.861361 2.5840326e-07 3.1991966e-07 2.1863628e-07 2.3665386e-07 -17.861361 0 1161765 -17.861361 -17.861361 1.3591375e-08 1.9099087e-07 1.8857776e-07 -3.387945e-07 -17.861361 0 Loop time of 2.28833 on 1 procs for 1107 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 = -17.8612430201 -17.861361107 -17.861361107 Force two-norm initial, final = 0.0635465 1.84644e-09 Force max component initial, final = 0.0530169 1.43811e-09 Final line search alpha, max atom move = 1 1.43811e-09 Iterations, force evaluations = 1107 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1606 | 2.1606 | 2.1606 | 0.0 | 94.42 Neigh | 0.0095894 | 0.0095894 | 0.0095894 | 0.0 | 0.42 Comm | 0.027503 | 0.027503 | 0.027503 | 0.0 | 1.20 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.05 Other | | 0.08922 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1161765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161765 -17.854236 -17.854236 8.2160123 -5.8757027 6.3987006 24.125039 -17.854236 0 1161800 -17.854615 -17.854615 -1.4431936 -1.4088246 -1.1209134 -1.7998428 -17.854615 0 1161900 -17.854646 -17.854646 -0.056907012 0.26377912 -0.52928649 0.09478633 -17.854646 0 1162000 -17.854647 -17.854647 -0.044944453 0.012924914 -0.11037795 -0.037380327 -17.854647 0 1162100 -17.854648 -17.854648 9.9027258e-05 0.004213758 0.0021195244 -0.0060362006 -17.854648 0 1162200 -17.854648 -17.854648 -0.00054800993 -0.00071535176 -0.00091225761 -1.6420418e-05 -17.854648 0 1162294 -17.854648 -17.854648 -7.1160483e-05 -1.0187399e-05 -1.6449633e-05 -0.00018684442 -17.854648 0 Loop time of 1.10135 on 1 procs for 529 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 = -17.8542361028 -17.8546475253 -17.8546475253 Force two-norm initial, final = 0.110614 8.43536e-07 Force max component initial, final = 0.102423 7.932e-07 Final line search alpha, max atom move = 1 7.932e-07 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0305 | 1.0305 | 1.0305 | 0.0 | 93.57 Neigh | 0.013615 | 0.013615 | 0.013615 | 0.0 | 1.24 Comm | 0.014225 | 0.014225 | 0.014225 | 0.0 | 1.29 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.05 Other | | 0.04238 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1162294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162294 -17.845732 -17.845732 10.778988 -4.7828259 6.5144711 30.605318 -17.845732 0 1162300 -17.846162 -17.846162 -4.7183252 -14.02159 -7.8218148 7.6884296 -17.846162 0 1162400 -17.846365 -17.846365 -0.4048298 -1.1675225 -0.98790759 0.94094069 -17.846365 0 1162500 -17.846368 -17.846368 0.071631487 0.10275288 0.084329407 0.027812176 -17.846368 0 1162600 -17.846368 -17.846368 0.10208564 0.11924848 0.10220633 0.084802102 -17.846368 0 1162700 -17.846368 -17.846368 0.0053782689 0.028685199 0.0070149405 -0.019565333 -17.846368 0 1162800 -17.846368 -17.846368 -0.027008386 -0.062395419 -0.041769964 0.023140225 -17.846368 0 1162900 -17.846368 -17.846368 0.00027992248 0.00032420112 0.00022689774 0.00028866857 -17.846368 0 Loop time of 1.29207 on 1 procs for 606 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8457321099 -17.84636825 -17.84636825 Force two-norm initial, final = 0.13667 2.37368e-06 Force max component initial, final = 0.129968 1.3774e-06 Final line search alpha, max atom move = 1 1.3774e-06 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2003 | 1.2003 | 1.2003 | 0.0 | 92.90 Neigh | 0.024411 | 0.024411 | 0.024411 | 0.0 | 1.89 Comm | 0.016901 | 0.016901 | 0.016901 | 0.0 | 1.31 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.05 Other | | 0.0497 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1162900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162900 -17.83712 -17.83712 10.910687 -5.3448262 6.0588992 32.017988 -17.83712 0 1163000 -17.837775 -17.837775 0.059032169 -0.24078897 1.1796157 -0.76173025 -17.837775 0 1163100 -17.837801 -17.837801 0.060649466 0.060134272 0.027301025 0.0945131 -17.837801 0 1163200 -17.837801 -17.837801 -0.040691779 -0.064582824 -0.046399802 -0.011092712 -17.837801 0 1163300 -17.837801 -17.837801 -0.018271325 -0.026668881 -0.017550814 -0.01059428 -17.837801 0 1163400 -17.837801 -17.837801 0.0024894946 0.0034167273 0.0039510591 0.00010069745 -17.837801 0 1163500 -17.837801 -17.837801 -9.2774921e-07 -1.8910894e-05 9.6939606e-07 1.515825e-05 -17.837801 0 1163600 -17.837801 -17.837801 3.1945831e-08 1.0913272e-07 9.4243852e-07 -9.5573375e-07 -17.837801 0 1163658 -17.837801 -17.837801 -9.7393857e-08 -4.3558383e-07 -4.1382201e-07 5.5722427e-07 -17.837801 0 Loop time of 1.57434 on 1 procs for 758 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 = -17.8371197918 -17.8378012543 -17.8378012543 Force two-norm initial, final = 0.142586 3.50611e-09 Force max component initial, final = 0.136012 2.36695e-09 Final line search alpha, max atom move = 1 2.36695e-09 Iterations, force evaluations = 758 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4719 | 1.4719 | 1.4719 | 0.0 | 93.49 Neigh | 0.022623 | 0.022623 | 0.022623 | 0.0 | 1.44 Comm | 0.019492 | 0.019492 | 0.019492 | 0.0 | 1.24 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.05 Other | | 0.05943 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 55 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 : 1163658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163658 -17.829177 -17.829177 10.265612 -4.6998444 5.2933213 30.203358 -17.829177 0 1163700 -17.829729 -17.829729 1.7002487 2.827619 4.3062048 -2.0330777 -17.829729 0 1163800 -17.829776 -17.829776 -0.12296082 -0.09913931 -0.4437483 0.17400515 -17.829776 0 1163900 -17.829777 -17.829777 -0.0099449201 -0.026382827 -0.0001409005 -0.0033110327 -17.829777 0 1164000 -17.829777 -17.829777 0.0010148227 0.0036968554 -0.001882382 0.0012299948 -17.829777 0 1164100 -17.829777 -17.829777 -0.00044785984 -3.1878769e-05 -0.00034337209 -0.00096832866 -17.829777 0 1164200 -17.829777 -17.829777 -7.8878196e-05 -3.8801473e-07 0.00010809545 -0.00034434202 -17.829777 0 1164300 -17.829777 -17.829777 3.295463e-06 -2.3803315e-05 9.9898476e-05 -6.6208772e-05 -17.829777 0 1164378 -17.829777 -17.829777 -2.0841596e-08 4.9073861e-07 3.7253738e-07 -9.2580077e-07 -17.829777 0 Loop time of 1.60281 on 1 procs for 720 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 = -17.8291765311 -17.8297766213 -17.8297766213 Force two-norm initial, final = 0.133969 1.01878e-08 Force max component initial, final = 0.128347 3.93398e-09 Final line search alpha, max atom move = 1 3.93398e-09 Iterations, force evaluations = 720 1437 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5036 | 1.5036 | 1.5036 | 0.0 | 93.81 Neigh | 0.018026 | 0.018026 | 0.018026 | 0.0 | 1.12 Comm | 0.019516 | 0.019516 | 0.019516 | 0.0 | 1.22 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.05 Other | | 0.06082 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1164378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164378 -17.822354 -17.822354 8.5426177 -4.6146909 4.0529675 26.189577 -17.822354 0 1164400 -17.822748 -17.822748 2.89905 3.5158731 -0.15585328 5.3371302 -17.822748 0 1164500 -17.8228 -17.8228 -0.33177814 0.19896825 -0.90700026 -0.2873024 -17.8228 0 1164600 -17.822804 -17.822804 -0.037379645 0.037088891 -0.075849318 -0.073378508 -17.822804 0 1164700 -17.822804 -17.822804 -0.022587542 -0.01256284 -0.033283466 -0.021916318 -17.822804 0 1164800 -17.822804 -17.822804 -0.0039429789 -0.016694733 0.0091279234 -0.004262127 -17.822804 0 1164874 -17.822804 -17.822804 -0.001205326 -0.0015668873 -0.00044876574 -0.0016003251 -17.822804 0 Loop time of 1.04368 on 1 procs for 496 steps with 116 atoms 98.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8223538953 -17.8228044138 -17.8228044138 Force two-norm initial, final = 0.116171 1.04692e-05 Force max component initial, final = 0.111328 6.80248e-06 Final line search alpha, max atom move = 1 6.80248e-06 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97595 | 0.97595 | 0.97595 | 0.0 | 93.51 Neigh | 0.0148 | 0.0148 | 0.0148 | 0.0 | 1.42 Comm | 0.012913 | 0.012913 | 0.012913 | 0.0 | 1.24 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.05 Other | | 0.03941 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1164874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164874 -17.816868 -17.816868 7.577321 -2.6915993 3.9179647 21.505598 -17.816868 0 1164900 -17.817145 -17.817145 -1.6624313 -4.3785914 -4.0815688 3.4728662 -17.817145 0 1165000 -17.817168 -17.817168 0.37874833 1.0254749 0.21367627 -0.10290618 -17.817168 0 1165100 -17.817171 -17.817171 -0.058521606 -0.014337388 -0.1582887 -0.0029387247 -17.817171 0 1165200 -17.817172 -17.817172 0.20340576 -0.064801646 0.18813987 0.48687904 -17.817172 0 1165300 -17.817173 -17.817173 -0.00043854615 -0.0093131259 0.016843968 -0.0088464802 -17.817173 0 1165400 -17.817173 -17.817173 -0.0015885731 -0.0018664017 -0.00068544937 -0.0022138683 -17.817173 0 1165500 -17.817173 -17.817173 -5.5193256e-05 -5.2306717e-05 -6.6941109e-05 -4.6331941e-05 -17.817173 0 1165600 -17.817173 -17.817173 -1.9321212e-05 -1.1920331e-05 -2.2132963e-05 -2.3910343e-05 -17.817173 0 1165700 -17.817173 -17.817173 2.5621466e-06 8.7918539e-07 2.4904594e-06 4.316795e-06 -17.817173 0 1165800 -17.817173 -17.817173 -1.6442817e-07 -3.7382936e-07 6.0373327e-07 -7.2318841e-07 -17.817173 0 1165900 -17.817173 -17.817173 -9.5577997e-08 -5.573012e-07 -2.4880208e-08 2.9544742e-07 -17.817173 0 1166000 -17.817173 -17.817173 3.328696e-08 3.0130494e-08 3.3938716e-08 3.579167e-08 -17.817173 0 1166100 -17.817173 -17.817173 5.1259953e-10 -6.040335e-10 1.3726369e-09 7.6919522e-10 -17.817173 0 1166124 -17.817173 -17.817173 5.7624268e-12 -5.2394752e-12 2.655231e-11 -4.025554e-12 -17.817173 0 Loop time of 2.55113 on 1 procs for 1250 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 = -17.8168681002 -17.8171731509 -17.8171731509 Force two-norm initial, final = 0.0951249 1.74959e-13 Force max component initial, final = 0.0914431 1.12927e-13 Final line search alpha, max atom move = 1 1.12927e-13 Iterations, force evaluations = 1250 2497 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4143 | 2.4143 | 2.4143 | 0.0 | 94.64 Neigh | 0.007338 | 0.007338 | 0.007338 | 0.0 | 0.29 Comm | 0.030284 | 0.030284 | 0.030284 | 0.0 | 1.19 Output | 0.00022745 | 0.00022745 | 0.00022745 | 0.0 | 0.01 Modify | 0.0012748 | 0.0012748 | 0.0012748 | 0.0 | 0.05 Other | | 0.09768 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166124 -17.81281 -17.81281 6.0783114 -1.6421971 2.9631848 16.913947 -17.81281 0 1166200 -17.81299 -17.81299 0.45621547 -0.25663498 1.2055417 0.41973973 -17.81299 0 1166300 -17.812993 -17.812993 0.00077208597 0.00485917 -0.005341409 0.0027984968 -17.812993 0 1166400 -17.812993 -17.812993 0.0044113871 0.0081626609 -0.006007428 0.011078928 -17.812993 0 1166500 -17.812993 -17.812993 0.00024173884 0.0018948896 -0.00038678555 -0.00078288754 -17.812993 0 1166598 -17.812993 -17.812993 0.00010575706 5.7652987e-05 0.00015958925 0.00010002896 -17.812993 0 Loop time of 0.964561 on 1 procs for 474 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 = -17.8128098307 -17.8129925793 -17.8129925793 Force two-norm initial, final = 0.0744099 8.47773e-07 Force max component initial, final = 0.0719377 6.78884e-07 Final line search alpha, max atom move = 1 6.78884e-07 Iterations, force evaluations = 474 945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90818 | 0.90818 | 0.90818 | 0.0 | 94.15 Neigh | 0.0069721 | 0.0069721 | 0.0069721 | 0.0 | 0.72 Comm | 0.012245 | 0.012245 | 0.012245 | 0.0 | 1.27 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.05 Other | | 0.03662 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166598 -17.810253 -17.810253 3.3812644 -1.4564403 1.5175996 10.082634 -17.810253 0 1166600 -17.810257 -17.810257 -0.18723424 0.32685039 0.25828754 -1.1468407 -17.810257 0 1166700 -17.81032 -17.81032 -0.10673778 -0.13059516 -0.07578323 -0.11383495 -17.81032 0 1166800 -17.810321 -17.810321 -0.020766488 -0.018293539 0.014914789 -0.058920714 -17.810321 0 1166900 -17.810321 -17.810321 -0.010406658 0.069618965 -0.02428874 -0.0765502 -17.810321 0 1167000 -17.810322 -17.810322 -0.0083175758 0.046680621 -0.02539661 -0.046236738 -17.810322 0 1167100 -17.810322 -17.810322 -0.050019958 -0.048547857 -0.10367372 0.0021617091 -17.810322 0 1167200 -17.810322 -17.810322 0.018491506 0.019295616 0.0099086671 0.026270235 -17.810322 0 1167300 -17.810322 -17.810322 -0.0076061047 -0.0082537364 -0.0074186702 -0.0071459076 -17.810322 0 1167400 -17.810322 -17.810322 0.00040127227 0.0017434078 0.0052258816 -0.0057654726 -17.810322 0 1167500 -17.810322 -17.810322 0.00077270693 0.00034390319 0.00052100005 0.0014532176 -17.810322 0 1167600 -17.810322 -17.810322 -0.00026162392 -0.00035790975 -0.00023992704 -0.00018703498 -17.810322 0 1167611 -17.810322 -17.810322 -0.00012389196 -3.110685e-05 -0.00038402928 4.3460249e-05 -17.810322 0 Loop time of 2.02126 on 1 procs for 1013 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 = -17.8102530605 -17.8103218488 -17.8103218488 Force two-norm initial, final = 0.0444925 1.72114e-06 Force max component initial, final = 0.0428925 1.63388e-06 Final line search alpha, max atom move = 1 1.63388e-06 Iterations, force evaluations = 1013 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9116 | 1.9116 | 1.9116 | 0.0 | 94.58 Neigh | 0.0047517 | 0.0047517 | 0.0047517 | 0.0 | 0.24 Comm | 0.025145 | 0.025145 | 0.025145 | 0.0 | 1.24 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.01 Modify | 0.0010097 | 0.0010097 | 0.0010097 | 0.0 | 0.05 Other | | 0.07852 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1167611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167611 -17.809135 -17.809135 0.72208818 -1.1415451 0.0057229323 3.3020867 -17.809135 0 1167700 -17.809145 -17.809145 0.008958509 -0.059369352 -0.10129404 0.18753892 -17.809145 0 1167800 -17.809145 -17.809145 0.013886702 0.02120252 0.021827617 -0.0013700318 -17.809145 0 1167900 -17.809145 -17.809145 0.0026600573 0.003845557 0.0043454899 -0.00021087508 -17.809145 0 1168000 -17.809145 -17.809145 0.00076888416 -0.00026817275 0.0020057192 0.00056910604 -17.809145 0 1168091 -17.809145 -17.809145 0.00018711173 0.0002581841 -6.8984777e-05 0.00037213586 -17.809145 0 Loop time of 0.967027 on 1 procs for 480 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8091353555 -17.8091454587 -17.8091454587 Force two-norm initial, final = 0.0151943 1.99259e-06 Force max component initial, final = 0.0140491 1.58327e-06 Final line search alpha, max atom move = 1 1.58327e-06 Iterations, force evaluations = 480 958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91491 | 0.91491 | 0.91491 | 0.0 | 94.61 Neigh | 0.0018828 | 0.0018828 | 0.0018828 | 0.0 | 0.19 Comm | 0.01226 | 0.01226 | 0.01226 | 0.0 | 1.27 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.05 Other | | 0.03741 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168091 -17.809427 -17.809427 -0.38195609 0.19670446 -0.16115516 -1.1814176 -17.809427 0 1168100 -17.809428 -17.809428 -0.10607129 -0.14732971 -0.0031724737 -0.1677117 -17.809428 0 1168200 -17.809428 -17.809428 -0.0093866121 -0.0062098891 -0.018859976 -0.0030899713 -17.809428 0 1168300 -17.809428 -17.809428 -0.00035202113 -0.0028718574 0.00161316 0.00020263408 -17.809428 0 1168400 -17.809428 -17.809428 3.3531141e-05 2.3870631e-05 0.00012825399 -5.1531202e-05 -17.809428 0 1168452 -17.809428 -17.809428 1.7869775e-06 1.8560707e-06 1.8203193e-06 1.6845425e-06 -17.809428 0 Loop time of 0.697503 on 1 procs for 361 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8094274876 -17.809428477 -17.809428477 Force two-norm initial, final = 0.00522222 2.5723e-08 Force max component initial, final = 0.00502663 7.89698e-09 Final line search alpha, max atom move = 0.5 3.94849e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66126 | 0.66126 | 0.66126 | 0.0 | 94.80 Neigh | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.12 Comm | 0.0082285 | 0.0082285 | 0.0082285 | 0.0 | 1.18 Output | 7.3671e-05 | 7.3671e-05 | 7.3671e-05 | 0.0 | 0.01 Modify | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.05 Other | | 0.02677 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168452 -17.811149 -17.811149 -1.4438948 1.1334142 0.062402072 -5.5275006 -17.811149 0 1168500 -17.811174 -17.811174 0.18238463 0.15909034 0.28941695 0.09864659 -17.811174 0 1168600 -17.811175 -17.811175 -0.016548216 -0.010047394 0.032557014 -0.072154268 -17.811175 0 1168700 -17.811175 -17.811175 0.0052034032 -0.089076956 0.0015765051 0.10311066 -17.811175 0 1168800 -17.811175 -17.811175 -0.050856675 -0.054594814 -0.0018708712 -0.096104339 -17.811175 0 1168900 -17.811175 -17.811175 0.00044557444 0.0014981332 -0.00094580414 0.00078439427 -17.811175 0 1169000 -17.811175 -17.811175 -0.00011324009 -0.00020073274 -0.00029206292 0.0001530754 -17.811175 0 1169100 -17.811175 -17.811175 -0.00012564789 -0.00020624413 -4.1686406e-05 -0.00012901313 -17.811175 0 1169104 -17.811175 -17.811175 -1.4814303e-05 -0.00025489933 0.00024868079 -3.8224372e-05 -17.811175 0 Loop time of 1.47657 on 1 procs for 652 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 = -17.8111492531 -17.8111753938 -17.8111753938 Force two-norm initial, final = 0.0244953 1.53629e-06 Force max component initial, final = 0.0235178 1.08444e-06 Final line search alpha, max atom move = 1 1.08444e-06 Iterations, force evaluations = 652 1303 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3962 | 1.3962 | 1.3962 | 0.0 | 94.56 Neigh | 0.003474 | 0.003474 | 0.003474 | 0.0 | 0.24 Comm | 0.018039 | 0.018039 | 0.018039 | 0.0 | 1.22 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.05 Other | | 0.05797 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1169104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169104 -17.814278 -17.814278 -4.3012859 1.6426362 -2.615167 -11.931327 -17.814278 0 1169200 -17.814382 -17.814382 -0.084259297 -0.086690649 0.035949528 -0.20203677 -17.814382 0 1169300 -17.814382 -17.814382 -0.039720405 0.066068017 -0.1152433 -0.069985928 -17.814382 0 1169400 -17.814382 -17.814382 -0.025354105 -0.11234041 -0.031330616 0.067608716 -17.814382 0 1169500 -17.814382 -17.814382 -0.0065757224 -0.0049919262 -0.0082710911 -0.0064641499 -17.814382 0 1169600 -17.814382 -17.814382 0.0013884893 0.00059217331 0.0032865638 0.00028673081 -17.814382 0 1169700 -17.814382 -17.814382 -0.00078721068 -0.00016363596 -0.0014427755 -0.00075522063 -17.814382 0 1169800 -17.814382 -17.814382 2.5859167e-06 1.9542031e-05 -1.3556562e-05 1.7722809e-06 -17.814382 0 1169810 -17.814382 -17.814382 -2.3156214e-08 -2.0584264e-07 4.7809934e-07 -3.4172534e-07 -17.814382 0 Loop time of 1.46138 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8142783042 -17.8143821633 -17.8143821633 Force two-norm initial, final = 0.0532292 7.65545e-08 Force max component initial, final = 0.050761 2.36216e-08 Final line search alpha, max atom move = 0.5 1.18108e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3776 | 1.3776 | 1.3776 | 0.0 | 94.27 Neigh | 0.0087211 | 0.0087211 | 0.0087211 | 0.0 | 0.60 Comm | 0.018247 | 0.018247 | 0.018247 | 0.0 | 1.25 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.05 Other | | 0.05595 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1169810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169810 -17.818817 -17.818817 -5.5737187 2.4814687 -2.5386534 -16.663971 -17.818817 0 1169900 -17.819022 -17.819022 0.0218267 0.10837002 0.11742429 -0.16031421 -17.819022 0 1170000 -17.819023 -17.819023 0.006410134 -0.024472568 0.026945233 0.016757737 -17.819023 0 1170100 -17.819023 -17.819023 -0.010194695 -0.063487778 0.028478109 0.0044255824 -17.819023 0 1170200 -17.819023 -17.819023 0.029448401 -0.00081856095 0.0062461756 0.082917589 -17.819023 0 1170300 -17.819023 -17.819023 0.0042650313 0.0083563125 -0.012609637 0.017048418 -17.819023 0 1170400 -17.819023 -17.819023 4.835286e-05 0.0002924606 -0.00062284947 0.00047544745 -17.819023 0 1170500 -17.819023 -17.819023 -0.00013869953 2.9457188e-06 -0.00049102094 7.1976641e-05 -17.819023 0 1170533 -17.819023 -17.819023 -1.9230314e-05 2.4700667e-05 -6.175296e-05 -2.063865e-05 -17.819023 0 Loop time of 1.45341 on 1 procs for 723 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8188165241 -17.8190232182 -17.8190232182 Force two-norm initial, final = 0.0736071 5.67428e-07 Force max component initial, final = 0.0708844 2.62632e-07 Final line search alpha, max atom move = 0.5 1.31316e-07 Iterations, force evaluations = 723 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3664 | 1.3664 | 1.3664 | 0.0 | 94.02 Neigh | 0.012177 | 0.012177 | 0.012177 | 0.0 | 0.84 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 1.28 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.05 Other | | 0.0554 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1170533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170533 -17.824762 -17.824762 -6.3525948 4.2550369 -3.2795249 -20.033296 -17.824762 0 1170600 -17.825079 -17.825079 -0.046786548 0.040396107 -0.13382189 -0.046933863 -17.825079 0 1170700 -17.825083 -17.825083 0.059472516 0.058779809 0.0075449011 0.11209284 -17.825083 0 1170800 -17.825083 -17.825083 -0.0058583194 -0.030645125 0.015700739 -0.002630572 -17.825083 0 1170900 -17.825083 -17.825083 0.037030328 0.0046496329 0.029854138 0.076587214 -17.825083 0 1171000 -17.825083 -17.825083 -0.0025613717 0.0040892771 -0.0093977923 -0.0023756001 -17.825083 0 1171100 -17.825083 -17.825083 -0.0011278017 -0.0025525301 5.6913676e-05 -0.00088778876 -17.825083 0 1171200 -17.825083 -17.825083 4.4972345e-05 6.4970162e-05 -0.00013255019 0.00020249707 -17.825083 0 1171237 -17.825083 -17.825083 -3.5119026e-06 5.8413393e-06 5.2596654e-06 -2.1636712e-05 -17.825083 0 Loop time of 1.4357 on 1 procs for 704 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8247621005 -17.8250830427 -17.8250830427 Force two-norm initial, final = 0.0896745 1.45166e-07 Force max component initial, final = 0.0851987 9.20208e-08 Final line search alpha, max atom move = 0.5 4.60104e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3524 | 1.3524 | 1.3524 | 0.0 | 94.20 Neigh | 0.0098453 | 0.0098453 | 0.0098453 | 0.0 | 0.69 Comm | 0.018146 | 0.018146 | 0.018146 | 0.0 | 1.26 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.05 Other | | 0.05446 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171237 -17.831947 -17.831947 -8.3691575 3.711708 -4.0996568 -24.719524 -17.831947 0 1171300 -17.832408 -17.832408 -0.11705258 -0.050457653 -0.079297372 -0.22140272 -17.832408 0 1171400 -17.832422 -17.832422 -0.0076815217 -0.0054780021 -0.018875503 0.00130894 -17.832422 0 1171500 -17.832422 -17.832422 0.0050491732 -0.0054735086 0.016397973 0.0042230551 -17.832422 0 1171600 -17.832422 -17.832422 -0.00059093274 -0.00071160872 -0.0023679979 0.0013068084 -17.832422 0 1171698 -17.832422 -17.832422 -0.0002006671 -0.00075651609 -0.00024641569 0.00040093049 -17.832422 0 Loop time of 0.946371 on 1 procs for 461 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 = -17.8319469889 -17.8324217194 -17.8324217194 Force two-norm initial, final = 0.109414 4.25725e-06 Force max component initial, final = 0.105103 3.21531e-06 Final line search alpha, max atom move = 1 3.21531e-06 Iterations, force evaluations = 461 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88196 | 0.88196 | 0.88196 | 0.0 | 93.19 Neigh | 0.015883 | 0.015883 | 0.015883 | 0.0 | 1.68 Comm | 0.012597 | 0.012597 | 0.012597 | 0.0 | 1.33 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.05 Other | | 0.03538 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1171698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171698 -17.840066 -17.840066 -9.9677608 3.072896 -4.784959 -28.191219 -17.840066 0 1171700 -17.840095 -17.840095 -2.4554537 -3.20169 -3.2804279 -0.88424325 -17.840095 0 1171800 -17.840661 -17.840661 0.51088315 0.25519839 0.63159701 0.64585406 -17.840661 0 1171900 -17.840665 -17.840665 0.063578678 -0.17743595 0.36452716 0.0036448258 -17.840665 0 1172000 -17.840669 -17.840669 -0.13918668 -0.55061884 0.34174044 -0.20868164 -17.840669 0 1172100 -17.840672 -17.840672 0.0086006985 0.0058915152 0.0052696448 0.014640935 -17.840672 0 1172200 -17.840673 -17.840673 0.0059560139 -5.2917001e-05 -0.003319406 0.021240365 -17.840673 0 1172300 -17.840673 -17.840673 0.0028202856 0.0013073441 0.0010976811 0.0060558316 -17.840673 0 1172400 -17.840673 -17.840673 5.6852691e-05 5.9411112e-05 4.8093501e-05 6.3053459e-05 -17.840673 0 1172418 -17.840673 -17.840673 8.2670456e-05 0.00023012666 2.6746765e-05 -8.8620541e-06 -17.840673 0 Loop time of 1.51265 on 1 procs for 720 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 = -17.8400657284 -17.8406725061 -17.8406725061 Force two-norm initial, final = 0.124128 1.00733e-06 Force max component initial, final = 0.119826 9.77709e-07 Final line search alpha, max atom move = 1 9.77709e-07 Iterations, force evaluations = 720 1439 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4177 | 1.4177 | 1.4177 | 0.0 | 93.73 Neigh | 0.016843 | 0.016843 | 0.016843 | 0.0 | 1.11 Comm | 0.019107 | 0.019107 | 0.019107 | 0.0 | 1.26 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00075769 | 0.00075769 | 0.00075769 | 0.0 | 0.05 Other | | 0.05805 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1172418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1172418 -17.848581 -17.848581 -9.4089582 4.7399657 -5.3331326 -27.633708 -17.848581 0 1172500 -17.849179 -17.849179 -0.18830715 -0.083055714 0.014756212 -0.49662196 -17.849179 0 1172600 -17.849195 -17.849195 0.025671714 -0.056490492 0.089096018 0.044409617 -17.849195 0 1172700 -17.849195 -17.849195 0.017500566 0.07389015 -0.029099195 0.0077107426 -17.849195 0 1172800 -17.849195 -17.849195 0.02932092 -0.012626835 0.064584988 0.036004607 -17.849195 0 1172900 -17.849195 -17.849195 0.0041138191 0.0047497149 -0.00053622691 0.0081279694 -17.849195 0 1173000 -17.849195 -17.849195 0.0015574384 0.010546731 0.002210222 -0.0080846378 -17.849195 0 1173100 -17.849195 -17.849195 3.9881903e-05 2.8452344e-05 0.00022885489 -0.00013766153 -17.849195 0 1173200 -17.849195 -17.849195 2.9288471e-05 1.3231661e-05 4.9205445e-06 6.9713209e-05 -17.849195 0 1173300 -17.849195 -17.849195 -2.80775e-05 -2.5435905e-06 6.9369776e-06 -8.8625886e-05 -17.849195 0 1173400 -17.849195 -17.849195 4.6051866e-06 -5.1304542e-06 -7.0441966e-06 2.5990211e-05 -17.849195 0 1173478 -17.849195 -17.849195 2.1987008e-08 1.4922229e-06 1.5223346e-06 -2.9485964e-06 -17.849195 0 Loop time of 2.19919 on 1 procs for 1060 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8485814304 -17.8491950766 -17.8491950766 Force two-norm initial, final = 0.123233 2.47103e-08 Force max component initial, final = 0.117414 1.25292e-08 Final line search alpha, max atom move = 0.5 6.26459e-09 Iterations, force evaluations = 1060 2117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0712 | 2.0712 | 2.0712 | 0.0 | 94.18 Neigh | 0.014591 | 0.014591 | 0.014591 | 0.0 | 0.66 Comm | 0.026558 | 0.026558 | 0.026558 | 0.0 | 1.21 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.0010719 | 0.0010719 | 0.0010719 | 0.0 | 0.05 Other | | 0.08554 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1173478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173478 -17.856442 -17.856442 -8.8751238 4.0691434 -5.6283825 -25.066132 -17.856442 0 1173500 -17.856911 -17.856911 2.4318813 1.914137 8.6944073 -3.3129003 -17.856911 0 1173600 -17.856967 -17.856967 0.088053545 0.17274388 0.055574059 0.035842696 -17.856967 0 1173700 -17.856968 -17.856968 0.10667706 0.031504255 0.28025867 0.0082682425 -17.856968 0 1173800 -17.856968 -17.856968 0.051462108 -0.002310989 0.13085795 0.025839361 -17.856968 0 1173900 -17.856969 -17.856969 -0.0038962038 -0.0017958856 0.0019294965 -0.011822222 -17.856969 0 1174000 -17.856969 -17.856969 -0.017023664 -0.034958852 -0.011534037 -0.0045781019 -17.856969 0 1174069 -17.856969 -17.856969 0.00015518952 0.00016778432 0.00018272234 0.00011506189 -17.856969 0 Loop time of 1.20884 on 1 procs for 591 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 = -17.8564424976 -17.8569692779 -17.8569692779 Force two-norm initial, final = 0.112296 1.53218e-06 Force max component initial, final = 0.106469 7.75951e-07 Final line search alpha, max atom move = 1 7.75951e-07 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1292 | 1.1292 | 1.1292 | 0.0 | 93.41 Neigh | 0.016503 | 0.016503 | 0.016503 | 0.0 | 1.37 Comm | 0.015348 | 0.015348 | 0.015348 | 0.0 | 1.27 Output | 0.00011063 | 0.00011063 | 0.00011063 | 0.0 | 0.01 Modify | 0.00056648 | 0.00056648 | 0.00056648 | 0.0 | 0.05 Other | | 0.04715 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 41 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174069 -17.862215 -17.862215 -6.0713397 5.2386419 -5.4991853 -17.953476 -17.862215 0 1174100 -17.862453 -17.862453 -0.74159894 -1.1084416 -0.7284595 -0.38789577 -17.862453 0 1174200 -17.862477 -17.862477 -0.24384882 -0.19330653 -0.30795305 -0.23028689 -17.862477 0 1174300 -17.862477 -17.862477 0.042129998 0.031952305 0.018816273 0.075621415 -17.862477 0 1174400 -17.862477 -17.862477 0.020330513 0.010314274 0.01830492 0.032372346 -17.862477 0 1174500 -17.862478 -17.862478 0.0025821439 0.0022410119 0.0062827491 -0.00077732942 -17.862478 0 1174600 -17.862478 -17.862478 0.00018707475 -0.00037337207 -0.00029727213 0.0012318685 -17.862478 0 1174700 -17.862478 -17.862478 -0.00049117806 -0.00065138312 -0.00048683697 -0.00033531409 -17.862478 0 1174734 -17.862478 -17.862478 0.00053524139 0.00064796362 0.00031997026 0.00063779028 -17.862478 0 Loop time of 1.31362 on 1 procs for 665 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 = -17.8622154223 -17.862477584 -17.862477584 Force two-norm initial, final = 0.0840433 4.10033e-06 Force max component initial, final = 0.0762326 2.7503e-06 Final line search alpha, max atom move = 1 2.7503e-06 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.236 | 1.236 | 1.236 | 0.0 | 94.09 Neigh | 0.010574 | 0.010574 | 0.010574 | 0.0 | 0.80 Comm | 0.016178 | 0.016178 | 0.016178 | 0.0 | 1.23 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00064182 | 0.00064182 | 0.00064182 | 0.0 | 0.05 Other | | 0.05007 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 25 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174734 -17.864118 -17.864118 -1.8490844 5.1100658 -4.7636777 -5.8936411 -17.864118 0 1174800 -17.864149 -17.864149 0.29125521 -0.14452964 0.13958777 0.8787075 -17.864149 0 1174900 -17.86415 -17.86415 0.040143973 0.14312834 0.024305762 -0.047002185 -17.86415 0 1175000 -17.86415 -17.86415 -0.027757658 -0.030094402 -0.0039821146 -0.049196456 -17.86415 0 1175100 -17.864151 -17.864151 -0.10226397 -0.099896006 -0.12474911 -0.082146783 -17.864151 0 1175200 -17.864151 -17.864151 0.0010302248 0.0014586864 -3.4777997e-05 0.001666766 -17.864151 0 1175300 -17.864151 -17.864151 -1.5911048e-05 -2.7288155e-05 7.7920071e-05 -9.8365061e-05 -17.864151 0 1175400 -17.864151 -17.864151 -4.8284952e-06 -1.3149631e-05 -4.0751271e-06 2.7392724e-06 -17.864151 0 1175443 -17.864151 -17.864151 6.4476702e-08 8.3660599e-07 5.533143e-07 -1.1964902e-06 -17.864151 0 Loop time of 1.43774 on 1 procs for 709 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 = -17.8641182767 -17.8641505634 -17.8641505634 Force two-norm initial, final = 0.0391024 2.07726e-08 Force max component initial, final = 0.02502 5.07949e-09 Final line search alpha, max atom move = 1 5.07949e-09 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3625 | 1.3625 | 1.3625 | 0.0 | 94.76 Neigh | 0.0028176 | 0.0028176 | 0.0028176 | 0.0 | 0.20 Comm | 0.016718 | 0.016718 | 0.016718 | 0.0 | 1.16 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00068974 | 0.00068974 | 0.00068974 | 0.0 | 0.05 Other | | 0.05489 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 7 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175443 -17.86117 -17.86117 3.6221512 5.4734225 -4.5125817 9.9056129 -17.86117 0 1175500 -17.861241 -17.861241 -0.058853329 0.10269796 -0.34855211 0.069294156 -17.861241 0 1175600 -17.861244 -17.861244 0.0050573057 -0.16743367 -0.12757033 0.31017591 -17.861244 0 1175700 -17.861244 -17.861244 -0.21398724 0.10401244 -0.5247039 -0.22127024 -17.861244 0 1175800 -17.861245 -17.861245 0.00031509475 0.0024523241 -7.2541165e-05 -0.0014344987 -17.861245 0 1175900 -17.861245 -17.861245 -3.331614e-05 0.0018921999 0.00044025903 -0.0024324073 -17.861245 0 1176000 -17.861245 -17.861245 0.00064982617 -6.1800351e-05 0.00071721346 0.0012940654 -17.861245 0 1176100 -17.861245 -17.861245 -3.2063319e-05 9.9767653e-05 -0.00018512851 -1.0829097e-05 -17.861245 0 1176149 -17.861245 -17.861245 -9.6956095e-08 2.2624222e-06 -1.7416812e-06 -8.1160929e-07 -17.861245 0 Loop time of 1.43846 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.861169875 -17.8612446129 -17.8612446129 Force two-norm initial, final = 0.0523557 1.98634e-07 Force max component initial, final = 0.0420485 3.81276e-08 Final line search alpha, max atom move = 0.5 1.90638e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3614 | 1.3614 | 1.3614 | 0.0 | 94.64 Neigh | 0.0038571 | 0.0038571 | 0.0038571 | 0.0 | 0.27 Comm | 0.016764 | 0.016764 | 0.016764 | 0.0 | 1.17 Output | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.05 Other | | 0.05564 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1176149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176149 -17.853456 -17.853456 8.8463998 2.3893681 -2.023998 26.173829 -17.853456 0 1176200 -17.853927 -17.853927 0.18438941 -0.24890088 0.3009708 0.50109832 -17.853927 0 1176300 -17.853943 -17.853943 0.13800657 0.14431253 0.29331958 -0.023612405 -17.853943 0 1176400 -17.853945 -17.853945 0.22564548 0.20983288 0.27365192 0.19345165 -17.853945 0 1176500 -17.853945 -17.853945 -0.04446254 -0.029633301 -0.048462729 -0.055291591 -17.853945 0 1176600 -17.853946 -17.853946 -0.015308595 -0.02465085 -0.0076731835 -0.013601751 -17.853946 0 1176700 -17.853946 -17.853946 -0.00046104504 -0.00041063033 -0.00034961279 -0.00062289199 -17.853946 0 1176755 -17.853946 -17.853946 -0.00041120722 -0.00031926831 -0.00023467659 -0.00067967675 -17.853946 0 Loop time of 1.21247 on 1 procs for 606 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 = -17.8534563712 -17.8539458127 -17.8539458127 Force two-norm initial, final = 0.113931 3.34166e-06 Force max component initial, final = 0.111118 2.8853e-06 Final line search alpha, max atom move = 1 2.8853e-06 Iterations, force evaluations = 606 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.137 | 1.137 | 1.137 | 0.0 | 93.78 Neigh | 0.014232 | 0.014232 | 0.014232 | 0.0 | 1.17 Comm | 0.014918 | 0.014918 | 0.014918 | 0.0 | 1.23 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00060081 | 0.00060081 | 0.00060081 | 0.0 | 0.05 Other | | 0.0456 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1176755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1176755 -17.842546 -17.842546 13.458416 1.72283 -0.43275272 39.085171 -17.842546 0 1176800 -17.84349 -17.84349 -0.046295281 -0.20346138 -0.065039848 0.12961538 -17.84349 0 1176900 -17.843544 -17.843544 0.55861311 0.64965682 0.36357579 0.66260673 -17.843544 0 1177000 -17.843548 -17.843548 0.086015921 0.14701528 0.089736559 0.021295919 -17.843548 0 1177100 -17.843562 -17.843562 0.24359549 0.33566494 -0.0094651717 0.40458671 -17.843562 0 1177200 -17.843563 -17.843563 -0.001381265 -0.008127645 -0.00087849491 0.0048623448 -17.843563 0 1177300 -17.843563 -17.843563 -0.0033474541 -0.0053211768 -0.0010622131 -0.0036589723 -17.843563 0 1177400 -17.843563 -17.843563 -6.8949246e-05 0.00019764678 -6.4144673e-05 -0.00034034984 -17.843563 0 1177444 -17.843563 -17.843563 -3.9304845e-05 -5.9254018e-05 -2.2665873e-05 -3.5994644e-05 -17.843563 0 Loop time of 1.37524 on 1 procs for 689 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 = -17.842545521 -17.8435625586 -17.8435625586 Force two-norm initial, final = 0.169126 5.12906e-07 Force max component initial, final = 0.165979 2.51756e-07 Final line search alpha, max atom move = 1 2.51756e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2811 | 1.2811 | 1.2811 | 0.0 | 93.16 Neigh | 0.02331 | 0.02331 | 0.02331 | 0.0 | 1.69 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 1.28 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.05 Other | | 0.0523 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1177444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177444 -17.83039 -17.83039 16.036598 1.0254817 0.68825835 46.396055 -17.83039 0 1177500 -17.831709 -17.831709 0.28762901 0.25310152 0.24916972 0.3606158 -17.831709 0 1177600 -17.831765 -17.831765 0.056749641 0.090705787 0.039258256 0.040284879 -17.831765 0 1177700 -17.831765 -17.831765 -0.11512648 -0.092574007 -0.098849734 -0.1539557 -17.831765 0 1177800 -17.831765 -17.831765 0.089948329 0.13732105 0.034101878 0.09842206 -17.831765 0 1177900 -17.831765 -17.831765 0.002236145 0.0018655708 0.0044598552 0.00038300908 -17.831765 0 1178000 -17.831765 -17.831765 -0.00057634658 -0.0075781877 0.001795229 0.004053919 -17.831765 0 1178015 -17.831765 -17.831765 3.0038878e-05 -0.00011531217 -1.1175899e-05 0.00021660471 -17.831765 0 Loop time of 1.17577 on 1 procs for 571 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 = -17.8303903976 -17.8317651708 -17.8317651708 Force two-norm initial, final = 0.200621 2.37687e-06 Force max component initial, final = 0.197106 9.20149e-07 Final line search alpha, max atom move = 1 9.20149e-07 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0946 | 1.0946 | 1.0946 | 0.0 | 93.09 Neigh | 0.01965 | 0.01965 | 0.01965 | 0.0 | 1.67 Comm | 0.015108 | 0.015108 | 0.015108 | 0.0 | 1.28 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.05 Other | | 0.04577 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 50 Dangerous builds = 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 : 1178015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178015 -17.818389 -17.818389 16.04959 -1.1532617 1.1876053 48.114425 -17.818389 0 1178100 -17.819815 -17.819815 -0.26619025 -1.2836055 1.4675721 -0.9825374 -17.819815 0 1178200 -17.819832 -17.819832 0.054158486 0.082674399 0.034469472 0.045331586 -17.819832 0 1178300 -17.819833 -17.819833 0.0054666606 0.014358859 0.00069306412 0.0013480585 -17.819833 0 1178400 -17.819833 -17.819833 0.005081171 0.017492444 -0.014280282 0.012031352 -17.819833 0 1178500 -17.819833 -17.819833 0.0020203564 0.0013800633 0.0053228219 -0.0006418159 -17.819833 0 1178600 -17.819833 -17.819833 0.00012540907 7.5046274e-05 0.00014405663 0.00015712431 -17.819833 0 1178700 -17.819833 -17.819833 6.4283607e-06 8.5011092e-06 5.8986408e-06 4.8853321e-06 -17.819833 0 1178721 -17.819833 -17.819833 3.25291e-09 -1.2184177e-07 1.0620491e-07 2.5395595e-08 -17.819833 0 Loop time of 1.42119 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8183891344 -17.8198325586 -17.8198325586 Force two-norm initial, final = 0.208099 1.45493e-08 Force max component initial, final = 0.204507 2.46122e-09 Final line search alpha, max atom move = 0.5 1.23061e-09 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3206 | 1.3206 | 1.3206 | 0.0 | 92.92 Neigh | 0.025115 | 0.025115 | 0.025115 | 0.0 | 1.77 Comm | 0.019648 | 0.019648 | 0.019648 | 0.0 | 1.38 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.05 Other | | 0.05503 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178721 -17.807399 -17.807399 15.528034 -1.1106747 1.3982307 46.296546 -17.807399 0 1178800 -17.808702 -17.808702 -1.6822233 -4.0241594 0.10866185 -1.1311724 -17.808702 0 1178900 -17.808716 -17.808716 -0.0010645024 0.040903603 0.11021164 -0.15430875 -17.808716 0 1179000 -17.808717 -17.808717 0.0065634344 0.011087429 0.0093872753 -0.00078440142 -17.808717 0 1179100 -17.808717 -17.808717 -0.016919362 -0.018787132 -0.018529243 -0.01344171 -17.808717 0 1179200 -17.808717 -17.808717 0.0073402248 0.02106564 -0.0027787748 0.0037338093 -17.808717 0 1179300 -17.808717 -17.808717 2.9637718e-05 0.00099707062 -0.0010973077 0.00018915019 -17.808717 0 1179346 -17.808717 -17.808717 0.00058331657 0.001187748 0.00017788679 0.00038431494 -17.808717 0 Loop time of 1.3251 on 1 procs for 625 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 = -17.8073991735 -17.8087166349 -17.8087166349 Force two-norm initial, final = 0.200274 5.38044e-06 Force max component initial, final = 0.196883 5.05408e-06 Final line search alpha, max atom move = 1 5.05408e-06 Iterations, force evaluations = 625 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2288 | 1.2288 | 1.2288 | 0.0 | 92.73 Neigh | 0.027675 | 0.027675 | 0.027675 | 0.0 | 2.09 Comm | 0.017275 | 0.017275 | 0.017275 | 0.0 | 1.30 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.05 Other | | 0.05059 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1179346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179346 -17.812687 -17.812687 -4.1775578 -0.99744559 2.3727604 -13.907988 -17.812687 0 1179400 -17.812841 -17.812841 0.091492936 -0.40547405 0.56006964 0.11988322 -17.812841 0 1179500 -17.812846 -17.812846 -0.01511582 -0.034109658 0.032876914 -0.044114717 -17.812846 0 1179600 -17.812846 -17.812846 -0.037560776 -0.055598122 -0.013348877 -0.043735328 -17.812846 0 1179700 -17.812846 -17.812846 -1.5435793e-05 -0.0001690458 4.0906926e-05 8.1831491e-05 -17.812846 0 1179800 -17.812846 -17.812846 -0.0081668545 -0.013138564 0.0094952227 -0.020857222 -17.812846 0 1179900 -17.812846 -17.812846 -0.00019678805 -0.0007479208 -0.00028904018 0.00044659684 -17.812846 0 1180000 -17.812846 -17.812846 7.6935663e-05 0.00012405302 7.7535678e-05 2.9218293e-05 -17.812846 0 1180019 -17.812846 -17.812846 -2.7998446e-05 4.1459022e-05 -3.633909e-05 -8.9115269e-05 -17.812846 0 Loop time of 1.37333 on 1 procs for 673 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 = -17.8126865706 -17.8128460941 -17.8128460941 Force two-norm initial, final = 0.0612243 4.69176e-07 Force max component initial, final = 0.0591762 3.79175e-07 Final line search alpha, max atom move = 1 3.79175e-07 Iterations, force evaluations = 673 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2947 | 1.2947 | 1.2947 | 0.0 | 94.28 Neigh | 0.0079517 | 0.0079517 | 0.0079517 | 0.0 | 0.58 Comm | 0.017054 | 0.017054 | 0.017054 | 0.0 | 1.24 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.05 Other | | 0.05282 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1180019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180019 -17.801887 -17.801887 13.077344 -3.4469587 1.5347154 41.144275 -17.801887 0 1180100 -17.802914 -17.802914 -0.14497367 -2.0044585 -0.62678355 2.196321 -17.802914 0 1180200 -17.80293 -17.80293 0.13354692 0.38498802 -0.023560648 0.039213377 -17.80293 0 1180300 -17.802932 -17.802932 0.037221303 -0.0073377891 0.041645697 0.077356002 -17.802932 0 1180400 -17.802932 -17.802932 -0.00074945474 0.012759824 -0.0065436424 -0.0084645456 -17.802932 0 1180500 -17.802932 -17.802932 -0.013984174 -0.0093539374 -0.040582861 0.0079842756 -17.802932 0 1180600 -17.802932 -17.802932 0.00029447887 0.0003312223 -0.00018908846 0.00074130277 -17.802932 0 1180618 -17.802932 -17.802932 -0.0003177753 -0.0010247349 0.00018844268 -0.00011703365 -17.802932 0 Loop time of 1.29148 on 1 procs for 599 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 = -17.8018871774 -17.8029320424 -17.8029320424 Force two-norm initial, final = 0.178588 4.49584e-06 Force max component initial, final = 0.175029 4.36161e-06 Final line search alpha, max atom move = 1 4.36161e-06 Iterations, force evaluations = 599 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1979 | 1.1979 | 1.1979 | 0.0 | 92.76 Neigh | 0.027706 | 0.027706 | 0.027706 | 0.0 | 2.15 Comm | 0.01657 | 0.01657 | 0.01657 | 0.0 | 1.28 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.05 Other | | 0.04858 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 65 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 : 1180618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180618 -17.793602 -17.793602 12.413656 -2.285241 2.1972013 37.329008 -17.793602 0 1180700 -17.794428 -17.794428 -0.047597776 -0.20544254 0.017802339 0.044846876 -17.794428 0 1180800 -17.794438 -17.794438 -0.037782519 -0.32719371 0.025115661 0.18873049 -17.794438 0 1180900 -17.79444 -17.79444 0.20299196 0.027780868 0.32915081 0.25204419 -17.79444 0 1181000 -17.794441 -17.794441 0.0039533208 0.095330604 0.042672093 -0.12614274 -17.794441 0 1181100 -17.794441 -17.794441 -0.00032624842 -0.00045190135 -0.00031867952 -0.00020816437 -17.794441 0 1181200 -17.794441 -17.794441 -0.00019082764 -0.0003331426 -0.00015477302 -8.4567289e-05 -17.794441 0 1181295 -17.794441 -17.794441 -1.6402883e-07 -1.2262726e-06 1.5130316e-07 5.8288293e-07 -17.794441 0 Loop time of 1.42012 on 1 procs for 677 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7936017178 -17.7944410504 -17.7944410504 Force two-norm initial, final = 0.161843 9.25573e-09 Force max component initial, final = 0.15887 5.22151e-09 Final line search alpha, max atom move = 0.5 2.61075e-09 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.331 | 1.331 | 1.331 | 0.0 | 93.73 Neigh | 0.017282 | 0.017282 | 0.017282 | 0.0 | 1.22 Comm | 0.017473 | 0.017473 | 0.017473 | 0.0 | 1.23 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.05 Other | | 0.05352 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 40 Dangerous builds = 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 : 1181295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181295 -17.786759 -17.786759 9.7188432 -2.6177566 1.3322418 30.442045 -17.786759 0 1181300 -17.787035 -17.787035 -39.65587 -50.579851 -51.419218 -16.968543 -17.787035 0 1181400 -17.787333 -17.787333 0.30897702 0.18952061 0.3850742 0.35233625 -17.787333 0 1181500 -17.787337 -17.787337 -0.020364551 -0.041559415 -0.0067401332 -0.012794104 -17.787337 0 1181600 -17.787338 -17.787338 -0.013217572 -0.010446851 -0.0061824601 -0.023023405 -17.787338 0 1181700 -17.787338 -17.787338 -0.0094922236 -0.026561107 0.0060258704 -0.0079414344 -17.787338 0 1181800 -17.787338 -17.787338 -0.00034452784 -0.00030758565 -0.0063349037 0.0056089059 -17.787338 0 1181900 -17.787338 -17.787338 0.0017132464 0.011342457 -0.0053666175 -0.00083609992 -17.787338 0 1182000 -17.787338 -17.787338 2.0004992e-05 3.8575153e-05 -1.0313237e-05 3.175306e-05 -17.787338 0 1182100 -17.787338 -17.787338 -0.0058732729 -0.0058258172 -0.0081382311 -0.0036557703 -17.787338 0 1182200 -17.787338 -17.787338 -7.5197011e-07 -4.0629456e-07 6.1155472e-07 -2.4611705e-06 -17.787338 0 1182300 -17.787338 -17.787338 3.8362738e-07 1.6612141e-07 5.8767701e-07 3.9708373e-07 -17.787338 0 1182371 -17.787338 -17.787338 -4.673576e-08 3.7463032e-08 1.9302673e-08 -1.9697298e-07 -17.787338 0 Loop time of 2.22289 on 1 procs for 1076 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 = -17.7867588887 -17.7873375662 -17.7873375662 Force two-norm initial, final = 0.132217 8.58757e-10 Force max component initial, final = 0.129616 8.38662e-10 Final line search alpha, max atom move = 1 8.38662e-10 Iterations, force evaluations = 1076 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0914 | 2.0914 | 2.0914 | 0.0 | 94.09 Neigh | 0.018688 | 0.018688 | 0.018688 | 0.0 | 0.84 Comm | 0.026832 | 0.026832 | 0.026832 | 0.0 | 1.21 Output | 0.00018287 | 0.00018287 | 0.00018287 | 0.0 | 0.01 Modify | 0.0011072 | 0.0011072 | 0.0011072 | 0.0 | 0.05 Other | | 0.08465 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1182371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182371 -17.781259 -17.781259 7.0220577 -2.870502 0.54961717 23.387058 -17.781259 0 1182400 -17.781604 -17.781604 -1.1531663 -1.0417064 0.19348546 -2.611278 -17.781604 0 1182500 -17.781631 -17.781631 0.0054896815 -0.046843877 0.10161801 -0.038305085 -17.781631 0 1182600 -17.781632 -17.781632 0.13090783 0.22163206 0.043955641 0.1271358 -17.781632 0 1182700 -17.781632 -17.781632 0.0393503 -0.0029982557 0.11852844 0.0025207159 -17.781632 0 1182800 -17.781632 -17.781632 -0.0040776261 0.050538549 0.013946986 -0.076718413 -17.781632 0 1182900 -17.781632 -17.781632 0.0035185384 0.029521728 0.011598041 -0.030564154 -17.781632 0 1183000 -17.781632 -17.781632 0.0027186176 0.016803095 0.0081810217 -0.016828264 -17.781632 0 1183100 -17.781632 -17.781632 0.0076773487 0.0077207484 0.0054618547 0.0098494429 -17.781632 0 1183200 -17.781632 -17.781632 -0.00019653313 0.00034758313 0.00037351915 -0.0013107017 -17.781632 0 1183300 -17.781632 -17.781632 -0.0002536656 -0.00040101813 -0.00031467993 -4.5298749e-05 -17.781632 0 1183327 -17.781632 -17.781632 -6.6911792e-05 -0.00015991731 -0.00016881793 0.00012799986 -17.781632 0 Loop time of 1.89697 on 1 procs for 956 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 = -17.7812587945 -17.7816321417 -17.7816321417 Force two-norm initial, final = 0.101997 1.33643e-06 Force max component initial, final = 0.0996127 7.19239e-07 Final line search alpha, max atom move = 1 7.19239e-07 Iterations, force evaluations = 956 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7923 | 1.7923 | 1.7923 | 0.0 | 94.48 Neigh | 0.0083089 | 0.0083089 | 0.0083089 | 0.0 | 0.44 Comm | 0.022679 | 0.022679 | 0.022679 | 0.0 | 1.20 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.01 Modify | 0.00093102 | 0.00093102 | 0.00093102 | 0.0 | 0.05 Other | | 0.07258 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183327 -17.777136 -17.777136 5.086653 -2.3955797 0.2642927 17.391246 -17.777136 0 1183400 -17.777339 -17.777339 0.45714383 -0.11660317 0.81765283 0.67038184 -17.777339 0 1183500 -17.77734 -17.77734 -0.052653536 -0.092023715 -0.039741641 -0.026195252 -17.77734 0 1183600 -17.777341 -17.777341 -0.12772953 -0.23611907 -0.071263509 -0.07580602 -17.777341 0 1183700 -17.777341 -17.777341 0.013321863 0.023162649 -0.033010509 0.049813447 -17.777341 0 1183800 -17.777341 -17.777341 0.0077932787 0.013583142 0.006310432 0.0034862621 -17.777341 0 1183900 -17.777341 -17.777341 0.00010206318 0.00041649241 -0.00015360551 4.3302635e-05 -17.777341 0 1184000 -17.777341 -17.777341 1.6327836e-05 2.06981e-05 8.2134978e-06 2.007191e-05 -17.777341 0 1184033 -17.777341 -17.777341 -6.7300342e-07 -1.2058582e-06 -2.0869895e-06 1.2738374e-06 -17.777341 0 Loop time of 1.43291 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7771355847 -17.7773409921 -17.7773409921 Force two-norm initial, final = 0.0760144 2.2358e-07 Force max component initial, final = 0.0740964 3.9011e-08 Final line search alpha, max atom move = 0.5 1.95055e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3518 | 1.3518 | 1.3518 | 0.0 | 94.34 Neigh | 0.0087588 | 0.0087588 | 0.0087588 | 0.0 | 0.61 Comm | 0.017211 | 0.017211 | 0.017211 | 0.0 | 1.20 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.05 Other | | 0.05436 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1184033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184033 -17.774296 -17.774296 3.9909277 -1.2665001 0.52458854 12.714695 -17.774296 0 1184100 -17.774399 -17.774399 0.15115974 0.012813586 0.25507152 0.1855941 -17.774399 0 1184200 -17.774401 -17.774401 0.067825026 0.039375934 0.10879144 0.055307705 -17.774401 0 1184300 -17.774401 -17.774401 0.010546495 0.020710316 0.0084560985 0.0024730696 -17.774401 0 1184400 -17.774401 -17.774401 -0.00010860571 0.0012213748 0.00052259483 -0.0020697868 -17.774401 0 1184500 -17.774401 -17.774401 -0.00012713193 -0.00018877071 -0.00018874196 -3.8831068e-06 -17.774401 0 1184565 -17.774401 -17.774401 2.9800336e-05 1.6633168e-05 2.8896251e-05 4.3871588e-05 -17.774401 0 Loop time of 1.102 on 1 procs for 532 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 = -17.7742963407 -17.7744012159 -17.7744012159 Force two-norm initial, final = 0.0552988 2.90855e-07 Force max component initial, final = 0.0541827 1.86956e-07 Final line search alpha, max atom move = 1 1.86956e-07 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0416 | 1.0416 | 1.0416 | 0.0 | 94.52 Neigh | 0.0048981 | 0.0048981 | 0.0048981 | 0.0 | 0.44 Comm | 0.012926 | 0.012926 | 0.012926 | 0.0 | 1.17 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.05 Other | | 0.04193 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1184565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184565 -17.772734 -17.772734 2.2008753 -0.69851231 0.27518156 7.0259568 -17.772734 0 1184600 -17.772764 -17.772764 -0.045494717 0.10640635 -0.29180363 0.048913136 -17.772764 0 1184700 -17.772766 -17.772766 0.080328842 -0.056686235 0.13752749 0.16014527 -17.772766 0 1184800 -17.772766 -17.772766 -0.010290664 0.07912528 -0.033710841 -0.076286432 -17.772766 0 1184900 -17.772766 -17.772766 0.017694173 -0.050905541 0.022961907 0.081026151 -17.772766 0 1185000 -17.772767 -17.772767 0.0006712464 -0.0043810122 0.0069651265 -0.00057037506 -17.772767 0 1185100 -17.772767 -17.772767 2.6520495e-05 -0.00090610753 0.0014159776 -0.00043030857 -17.772767 0 1185120 -17.772767 -17.772767 6.3550326e-07 -5.1814225e-05 0.00027256949 -0.00021884876 -17.772767 0 Loop time of 1.13585 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 = -17.7727340052 -17.7727665701 -17.7727665701 Force two-norm initial, final = 0.0305562 1.62383e-06 Force max component initial, final = 0.0299453 1.16181e-06 Final line search alpha, max atom move = 1 1.16181e-06 Iterations, force evaluations = 555 1109 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0745 | 1.0745 | 1.0745 | 0.0 | 94.60 Neigh | 0.0032053 | 0.0032053 | 0.0032053 | 0.0 | 0.28 Comm | 0.013535 | 0.013535 | 0.013535 | 0.0 | 1.19 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.05 Other | | 0.044 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1185120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185120 -17.772415 -17.772415 0.46992115 -0.12410027 0.034975021 1.4988887 -17.772415 0 1185200 -17.772416 -17.772416 0.0039266413 0.0058445141 -0.00086030694 0.0067957167 -17.772416 0 1185300 -17.772416 -17.772416 0.0063749643 0.001263315 0.010163689 0.0076978889 -17.772416 0 1185400 -17.772416 -17.772416 0.00034515054 0.00025531201 0.0015695071 -0.00078936752 -17.772416 0 1185449 -17.772416 -17.772416 -0.00021287738 0.0006198399 -0.0015690125 0.00031054043 -17.772416 0 Loop time of 0.689966 on 1 procs for 329 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 = -17.7724146191 -17.7724161349 -17.7724161349 Force two-norm initial, final = 0.00650705 7.56475e-06 Force max component initial, final = 0.00638898 6.688e-06 Final line search alpha, max atom move = 1 6.688e-06 Iterations, force evaluations = 329 658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65321 | 0.65321 | 0.65321 | 0.0 | 94.67 Neigh | 0.00099993 | 0.00099993 | 0.00099993 | 0.0 | 0.14 Comm | 0.0082746 | 0.0082746 | 0.0082746 | 0.0 | 1.20 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.05 Other | | 0.02706 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15578 ave 15578 max 15578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15578 Ave neighs/atom = 134.293 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185449 -17.773335 -17.773335 -1.2128628 0.4366245 -0.19964872 -3.8755642 -17.773335 0 1185500 -17.773344 -17.773344 0.1587125 0.210737 0.57859406 -0.31319356 -17.773344 0 1185600 -17.773345 -17.773345 -0.0013416743 0.00043371119 0.0011256759 -0.0055844101 -17.773345 0 1185700 -17.773345 -17.773345 -0.0023273868 -0.0029867795 -0.0033517531 -0.00064362795 -17.773345 0 1185789 -17.773345 -17.773345 -4.4311047e-05 -0.00019837222 -0.00044709091 0.00051253 -17.773345 0 Loop time of 0.726954 on 1 procs for 340 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 = -17.7733347433 -17.7733449849 -17.7733449849 Force two-norm initial, final = 0.0168861 3.09322e-06 Force max component initial, final = 0.0165198 2.18469e-06 Final line search alpha, max atom move = 1 2.18469e-06 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68803 | 0.68803 | 0.68803 | 0.0 | 94.65 Neigh | 0.0014579 | 0.0014579 | 0.0014579 | 0.0 | 0.20 Comm | 0.0089099 | 0.0089099 | 0.0089099 | 0.0 | 1.23 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.05 Other | | 0.02815 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1185789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185789 -17.775507 -17.775507 -2.8583326 0.96296677 -0.42522199 -9.1127427 -17.775507 0 1185800 -17.775554 -17.775554 -0.76493688 -0.73656334 -1.1329666 -0.42528067 -17.775554 0 1185900 -17.775563 -17.775563 -0.0837742 -0.083562004 -0.12783243 -0.039928166 -17.775563 0 1186000 -17.775563 -17.775563 -0.042589128 -0.033524681 -0.068236463 -0.02600624 -17.775563 0 1186100 -17.775564 -17.775564 -0.05768697 -0.05909619 -0.093346828 -0.020617891 -17.775564 0 1186200 -17.775565 -17.775565 -0.019505911 -0.0089564019 -0.022428444 -0.027132886 -17.775565 0 1186300 -17.775565 -17.775565 -0.013559805 -0.018029804 -0.011817952 -0.010831659 -17.775565 0 1186400 -17.775565 -17.775565 -0.005708087 -0.00076743666 -0.0077186327 -0.0086381916 -17.775565 0 1186500 -17.775565 -17.775565 0.00018943283 0.005767926 -0.0076229653 0.0024233377 -17.775565 0 1186542 -17.775565 -17.775565 0.00080285672 -6.1069274e-05 0.00095997164 0.0015096678 -17.775565 0 Loop time of 1.51638 on 1 procs for 753 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 = -17.7755071475 -17.7755648924 -17.7755648924 Force two-norm initial, final = 0.0396673 7.64752e-06 Force max component initial, final = 0.0388417 6.43472e-06 Final line search alpha, max atom move = 1 6.43472e-06 Iterations, force evaluations = 753 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4351 | 1.4351 | 1.4351 | 0.0 | 94.64 Neigh | 0.0038311 | 0.0038311 | 0.0038311 | 0.0 | 0.25 Comm | 0.018793 | 0.018793 | 0.018793 | 0.0 | 1.24 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.0007689 | 0.0007689 | 0.0007689 | 0.0 | 0.05 Other | | 0.05773 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1186542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186542 -17.778959 -17.778959 -4.4749728 1.4392316 -0.64529527 -14.218855 -17.778959 0 1186600 -17.779099 -17.779099 0.0058462712 -0.38148465 0.25944192 0.13958154 -17.779099 0 1186700 -17.779101 -17.779101 -0.081308658 -0.16176898 -0.069216725 -0.01294027 -17.779101 0 1186800 -17.779101 -17.779101 -0.0063848857 -0.10555269 -0.056534367 0.1429324 -17.779101 0 1186900 -17.779102 -17.779102 0.030403072 0.020164811 0.031612641 0.039431763 -17.779102 0 1187000 -17.779102 -17.779102 0.0023007973 0.00044279803 -3.772405e-05 0.0064973178 -17.779102 0 1187100 -17.779102 -17.779102 0.0051671101 1.7438239e-05 0.0029418339 0.012542058 -17.779102 0 1187200 -17.779102 -17.779102 0.00062959422 0.0013179835 1.7392971e-05 0.00055340619 -17.779102 0 1187300 -17.779102 -17.779102 -0.00020759545 -0.00033807685 -0.00013365996 -0.00015104953 -17.779102 0 1187381 -17.779102 -17.779102 1.7708372e-05 5.1975664e-05 2.0057419e-05 -1.8907967e-05 -17.779102 0 Loop time of 1.75268 on 1 procs for 839 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 = -17.7789589131 -17.7791024009 -17.7791024009 Force two-norm initial, final = 0.0618617 3.21032e-07 Force max component initial, final = 0.0605984 2.21466e-07 Final line search alpha, max atom move = 1 2.21466e-07 Iterations, force evaluations = 839 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6537 | 1.6537 | 1.6537 | 0.0 | 94.35 Neigh | 0.0093758 | 0.0093758 | 0.0093758 | 0.0 | 0.53 Comm | 0.021679 | 0.021679 | 0.021679 | 0.0 | 1.24 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.00084805 | 0.00084805 | 0.00084805 | 0.0 | 0.05 Other | | 0.06689 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1187381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187381 -17.783727 -17.783727 -6.0678196 1.8446781 -0.86160903 -19.186528 -17.783727 0 1187400 -17.783953 -17.783953 0.356024 0.36275272 0.23141434 0.47390494 -17.783953 0 1187500 -17.783993 -17.783993 -0.27281457 -0.1842827 0.01572813 -0.64988913 -17.783993 0 1187600 -17.783993 -17.783993 -0.0177916 -0.028932495 -0.032375804 0.0079334977 -17.783993 0 1187700 -17.783993 -17.783993 -0.00020656096 0.00026231022 -0.00033943062 -0.00054256249 -17.783993 0 1187800 -17.783993 -17.783993 4.2574728e-05 0.00016247721 0.00016021361 -0.00019496663 -17.783993 0 1187900 -17.783993 -17.783993 -2.2997293e-05 0.00037215299 0.00075616941 -0.0011973143 -17.783993 0 1187938 -17.783993 -17.783993 8.7978768e-05 9.9500921e-05 6.6215045e-05 9.8220338e-05 -17.783993 0 Loop time of 1.12277 on 1 procs for 557 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 = -17.7837267427 -17.7839934678 -17.7839934678 Force two-norm initial, final = 0.0834283 6.69396e-07 Force max component initial, final = 0.0817543 4.23856e-07 Final line search alpha, max atom move = 1 4.23856e-07 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0513 | 1.0513 | 1.0513 | 0.0 | 93.63 Neigh | 0.014075 | 0.014075 | 0.014075 | 0.0 | 1.25 Comm | 0.014647 | 0.014647 | 0.014647 | 0.0 | 1.30 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.05 Other | | 0.04207 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1187938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187938 -17.789888 -17.789888 -6.8959226 3.0927594 -0.8962894 -22.884238 -17.789888 0 1188000 -17.790279 -17.790279 -0.90314044 -1.5142926 -0.32392039 -0.87120834 -17.790279 0 1188100 -17.790293 -17.790293 0.30961264 0.35183114 0.24117553 0.33583123 -17.790293 0 1188200 -17.790293 -17.790293 0.0023916302 0.0086216642 0.0040658646 -0.0055126381 -17.790293 0 1188300 -17.790293 -17.790293 -0.055521581 -0.043192846 -0.054987835 -0.068384061 -17.790293 0 1188400 -17.790293 -17.790293 0.012248717 0.0082897491 0.0067711338 0.021685267 -17.790293 0 1188500 -17.790293 -17.790293 -9.7731679e-05 3.167866e-05 -4.1870682e-05 -0.00028300301 -17.790293 0 1188600 -17.790293 -17.790293 1.0842086e-06 -5.2185843e-07 -3.1138005e-06 6.8882847e-06 -17.790293 0 1188700 -17.790293 -17.790293 6.1748483e-08 3.5733665e-07 -1.7509598e-07 3.0047839e-09 -17.790293 0 1188765 -17.790293 -17.790293 -1.1426381e-09 6.7631145e-10 -3.85262e-09 -2.516056e-10 -17.790293 0 Loop time of 1.71951 on 1 procs for 827 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7898875518 -17.7902930414 -17.7902930414 Force two-norm initial, final = 0.10001 2.14724e-11 Force max component initial, final = 0.0974854 1.64076e-11 Final line search alpha, max atom move = 0.5 8.2038e-12 Iterations, force evaluations = 827 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.616 | 1.616 | 1.616 | 0.0 | 93.98 Neigh | 0.014968 | 0.014968 | 0.014968 | 0.0 | 0.87 Comm | 0.021829 | 0.021829 | 0.021829 | 0.0 | 1.27 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00082135 | 0.00082135 | 0.00082135 | 0.0 | 0.05 Other | | 0.06571 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1188765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188765 -17.797422 -17.797422 -9.1367792 2.3056321 -1.2599278 -28.456042 -17.797422 0 1188800 -17.797979 -17.797979 -1.0610942 -1.7903763 0.014723725 -1.4076299 -17.797979 0 1188900 -17.798032 -17.798032 0.32084811 0.47665965 0.44843326 0.037451415 -17.798032 0 1189000 -17.798035 -17.798035 0.08561705 -0.044828163 -0.00014223047 0.30182154 -17.798035 0 1189100 -17.798035 -17.798035 -0.0713692 -0.12523478 -0.11839907 0.029526254 -17.798035 0 1189200 -17.798035 -17.798035 0.0036252865 0.0073630215 0.012075092 -0.0085622539 -17.798035 0 1189300 -17.798035 -17.798035 -0.00038029783 -0.0032124754 -0.0023822333 0.0044538152 -17.798035 0 1189400 -17.798035 -17.798035 -0.00015573778 -0.00015909744 -4.1008485e-05 -0.00026710741 -17.798035 0 1189500 -17.798035 -17.798035 7.6800799e-06 -1.8733297e-05 2.5203441e-05 1.6570096e-05 -17.798035 0 1189600 -17.798035 -17.798035 7.2834718e-06 1.7954339e-05 5.0883105e-06 -1.1922346e-06 -17.798035 0 1189700 -17.798035 -17.798035 1.6733879e-08 9.0132275e-09 2.1318083e-08 1.9870325e-08 -17.798035 0 1189783 -17.798035 -17.798035 -1.7059013e-10 -1.7892539e-10 -2.0507823e-10 -1.2776679e-10 -17.798035 0 Loop time of 2.09969 on 1 procs for 1018 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 = -17.797422282 -17.7980353406 -17.7980353406 Force two-norm initial, final = 0.12355 2.58263e-12 Force max component initial, final = 0.121185 8.73061e-13 Final line search alpha, max atom move = 1 8.73061e-13 Iterations, force evaluations = 1018 2033 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9581 | 1.9581 | 1.9581 | 0.0 | 93.26 Neigh | 0.03337 | 0.03337 | 0.03337 | 0.0 | 1.59 Comm | 0.02774 | 0.02774 | 0.02774 | 0.0 | 1.32 Output | 0.00020933 | 0.00020933 | 0.00020933 | 0.0 | 0.01 Modify | 0.001035 | 0.001035 | 0.001035 | 0.0 | 0.05 Other | | 0.07923 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1189783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189783 -17.806337 -17.806337 -10.145658 3.0239599 -1.1548033 -32.306131 -17.806337 0 1189800 -17.807022 -17.807022 -2.4363751 0.75616341 -1.8366057 -6.2286831 -17.807022 0 1189900 -17.807138 -17.807138 0.15266306 0.10014852 0.11303606 0.24480461 -17.807138 0 1190000 -17.807143 -17.807143 0.12812905 0.17783263 -0.040852444 0.24740696 -17.807143 0 1190100 -17.807144 -17.807144 -0.026934996 -0.018330019 0.24324499 -0.30571995 -17.807144 0 1190200 -17.807146 -17.807146 -0.060366974 -0.06879262 -0.040761219 -0.071547082 -17.807146 0 1190300 -17.807146 -17.807146 0.00020813266 0.0006424736 0.042831012 -0.042849088 -17.807146 0 1190400 -17.807146 -17.807146 0.014588156 0.015523443 0.018239471 0.010001554 -17.807146 0 1190500 -17.807146 -17.807146 -0.00027134955 -0.0010284331 -0.00092158365 0.0011359681 -17.807146 0 1190600 -17.807146 -17.807146 -0.00012408218 0.00035100317 -0.00088745874 0.00016420902 -17.807146 0 1190631 -17.807146 -17.807146 0.00022707487 0.00027367168 -0.0010992231 0.001506776 -17.807146 0 Loop time of 1.73207 on 1 procs for 848 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 = -17.8063371384 -17.8071460382 -17.8071460382 Force two-norm initial, final = 0.140359 8.14899e-06 Force max component initial, final = 0.137528 6.41461e-06 Final line search alpha, max atom move = 1 6.41461e-06 Iterations, force evaluations = 848 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6202 | 1.6202 | 1.6202 | 0.0 | 93.54 Neigh | 0.022385 | 0.022385 | 0.022385 | 0.0 | 1.29 Comm | 0.022159 | 0.022159 | 0.022159 | 0.0 | 1.28 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.05 Other | | 0.0664 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 1190631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190631 -17.816525 -17.816525 -12.440528 0.95856676 -1.5312039 -36.748946 -17.816525 0 1190700 -17.817532 -17.817532 0.20518623 -0.14999006 -0.20916037 0.97470914 -17.817532 0 1190800 -17.817563 -17.817563 0.00091593798 0.1010443 -0.031302087 -0.066994399 -17.817563 0 1190900 -17.817565 -17.817565 0.053062798 0.12728501 0.00088599342 0.031017391 -17.817565 0 1191000 -17.817566 -17.817566 -0.031104468 -0.037758891 -0.065934798 0.010380285 -17.817566 0 1191100 -17.817566 -17.817566 0.030458671 0.022071254 0.056880546 0.012424212 -17.817566 0 1191200 -17.817566 -17.817566 -0.007719296 -0.0057327711 -0.017004962 -0.00042015457 -17.817566 0 1191300 -17.817566 -17.817566 0.0010225555 0.0014896755 0.0013865121 0.00019147896 -17.817566 0 1191378 -17.817566 -17.817566 0.0001330709 0.00021654418 6.4142576e-05 0.00011852595 -17.817566 0 Loop time of 1.5372 on 1 procs for 747 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 = -17.8165246527 -17.8175658925 -17.8175658925 Force two-norm initial, final = 0.158954 1.24885e-06 Force max component initial, final = 0.156375 9.20913e-07 Final line search alpha, max atom move = 1 9.20913e-07 Iterations, force evaluations = 747 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.432 | 1.432 | 1.432 | 0.0 | 93.16 Neigh | 0.025806 | 0.025806 | 0.025806 | 0.0 | 1.68 Comm | 0.01985 | 0.01985 | 0.01985 | 0.0 | 1.29 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Other | | 0.05866 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 62 Dangerous builds = 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 : 1191378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191378 -17.827767 -17.827767 -12.1171 1.7833572 -1.4607843 -36.673874 -17.827767 0 1191400 -17.828768 -17.828768 -0.64919154 -0.52455209 -1.1204543 -0.30256818 -17.828768 0 1191500 -17.828901 -17.828901 0.30306971 0.17966966 0.37222838 0.35731109 -17.828901 0 1191600 -17.828903 -17.828903 -0.013047731 0.12179885 -0.1700676 0.0091255541 -17.828903 0 1191700 -17.828904 -17.828904 -0.0039221442 0.01747728 -0.0077324631 -0.02151125 -17.828904 0 1191800 -17.828904 -17.828904 0.0029059295 -0.0060672641 0.013386071 0.0013989811 -17.828904 0 1191900 -17.828904 -17.828904 0.00058910904 3.0028113e-05 0.00052842869 0.0012088703 -17.828904 0 1191920 -17.828904 -17.828904 3.3520904e-05 4.5827135e-05 3.7387464e-05 1.7348112e-05 -17.828904 0 Loop time of 1.12784 on 1 procs for 542 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 = -17.8277670478 -17.8289040879 -17.8289040879 Force two-norm initial, final = 0.158948 3.1119e-07 Force max component initial, final = 0.155977 1.9479e-07 Final line search alpha, max atom move = 1 1.9479e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0526 | 1.0526 | 1.0526 | 0.0 | 93.33 Neigh | 0.015362 | 0.015362 | 0.015362 | 0.0 | 1.36 Comm | 0.014649 | 0.014649 | 0.014649 | 0.0 | 1.30 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00055742 | 0.00055742 | 0.00055742 | 0.0 | 0.05 Other | | 0.04455 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 1191920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191920 -17.839297 -17.839297 -12.516446 0.94635382 -1.3368577 -37.158833 -17.839297 0 1192000 -17.840412 -17.840412 -0.20731656 -0.14940717 -0.33156911 -0.14097341 -17.840412 0 1192100 -17.84042 -17.84042 0.13592065 0.12896176 0.26008519 0.018715009 -17.84042 0 1192200 -17.840421 -17.840421 0.057851723 0.052948613 -0.044357954 0.16496451 -17.840421 0 1192300 -17.840423 -17.840423 -0.1194008 -0.26724005 -0.083091975 -0.0078703628 -17.840423 0 1192400 -17.840423 -17.840423 -0.00038049675 0.00069114591 -3.2482546e-05 -0.0018001536 -17.840423 0 1192487 -17.840423 -17.840423 0.00031640658 0.00041936027 -0.00022286895 0.00075272841 -17.840423 0 Loop time of 1.21376 on 1 procs for 567 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8392971647 -17.8404228926 -17.8404228926 Force two-norm initial, final = 0.160769 4.77561e-06 Force max component initial, final = 0.15796 3.20002e-06 Final line search alpha, max atom move = 1 3.20002e-06 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1236 | 1.1236 | 1.1236 | 0.0 | 92.57 Neigh | 0.027909 | 0.027909 | 0.027909 | 0.0 | 2.30 Comm | 0.015813 | 0.015813 | 0.015813 | 0.0 | 1.30 Output | 9.6083e-05 | 9.6083e-05 | 9.6083e-05 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.05 Other | | 0.04575 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1192487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192487 -17.850016 -17.850016 -11.740503 -1.1833338 -0.66513319 -33.373041 -17.850016 0 1192500 -17.850752 -17.850752 -1.382169 -2.8159057 -3.041272 1.7106708 -17.850752 0 1192600 -17.850925 -17.850925 0.054508331 0.062978058 0.046104263 0.054442673 -17.850925 0 1192700 -17.850926 -17.850926 0.028507614 -0.043770222 0.045846044 0.08344702 -17.850926 0 1192800 -17.850926 -17.850926 -0.048561471 -0.068815376 -0.044416583 -0.032452453 -17.850926 0 1192900 -17.850926 -17.850926 0.00030775544 0.00037521582 0.00026947083 0.00027857966 -17.850926 0 1193000 -17.850926 -17.850926 0.00028849461 0.00046886595 -0.00022871734 0.00062533524 -17.850926 0 1193100 -17.850926 -17.850926 0.00062787954 0.00088812072 -0.00040604557 0.0014015635 -17.850926 0 1193104 -17.850926 -17.850926 0.00014804062 0.00035084503 -4.2834916e-05 0.00013611176 -17.850926 0 Loop time of 1.31418 on 1 procs for 617 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 = -17.850016119 -17.850926371 -17.850926371 Force two-norm initial, final = 0.14436 1.89269e-06 Force max component initial, final = 0.1418 1.48994e-06 Final line search alpha, max atom move = 1 1.48994e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2252 | 1.2252 | 1.2252 | 0.0 | 93.23 Neigh | 0.022276 | 0.022276 | 0.022276 | 0.0 | 1.70 Comm | 0.01676 | 0.01676 | 0.01676 | 0.0 | 1.28 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00062537 | 0.00062537 | 0.00062537 | 0.0 | 0.05 Other | | 0.04917 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 51 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 : 1193104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193104 -17.858243 -17.858243 -8.5866749 -1.5686486 0.4956578 -24.687034 -17.858243 0 1193200 -17.858727 -17.858727 0.012751926 1.1447845 -1.0397508 -0.066777884 -17.858727 0 1193300 -17.858735 -17.858735 0.12302063 0.15570528 0.17588474 0.037471867 -17.858735 0 1193400 -17.858736 -17.858736 -0.0038936933 -0.0054924214 -0.004707775 -0.0014808833 -17.858736 0 1193500 -17.858736 -17.858736 0.00060358816 0.0019611566 -0.00012834928 -2.204286e-05 -17.858736 0 1193600 -17.858736 -17.858736 0.0014616844 0.0038777455 0.00034959722 0.00015771044 -17.858736 0 1193700 -17.858736 -17.858736 0.00014326737 0.00083521156 0.00011764674 -0.00052305619 -17.858736 0 1193718 -17.858736 -17.858736 0.00019864437 0.00020731354 -0.00018041053 0.00056903011 -17.858736 0 Loop time of 1.24693 on 1 procs for 614 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 = -17.8582431695 -17.8587355267 -17.8587355267 Force two-norm initial, final = 0.106931 3.42563e-06 Force max component initial, final = 0.104849 2.41691e-06 Final line search alpha, max atom move = 1 2.41691e-06 Iterations, force evaluations = 614 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1674 | 1.1674 | 1.1674 | 0.0 | 93.62 Neigh | 0.015073 | 0.015073 | 0.015073 | 0.0 | 1.21 Comm | 0.015386 | 0.015386 | 0.015386 | 0.0 | 1.23 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00060964 | 0.00060964 | 0.00060964 | 0.0 | 0.05 Other | | 0.04833 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1193718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193718 -17.862259 -17.862259 -3.7498264 -2.0006193 2.1033356 -11.352195 -17.862259 0 1193800 -17.862359 -17.862359 -0.25407487 -0.20495731 -0.30020156 -0.25706575 -17.862359 0 1193900 -17.86236 -17.86236 0.0033264196 0.0020996279 -0.004967256 0.012846887 -17.86236 0 1194000 -17.86236 -17.86236 -1.6900816e-05 -1.3743459e-05 5.6420996e-05 -9.3379986e-05 -17.86236 0 1194070 -17.86236 -17.86236 -4.801986e-05 -2.4335726e-05 -8.5095746e-05 -3.4628107e-05 -17.86236 0 Loop time of 0.734637 on 1 procs for 352 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 = -17.8622588526 -17.8623598321 -17.8623598321 Force two-norm initial, final = 0.0505903 4.30322e-07 Force max component initial, final = 0.0482002 3.61249e-07 Final line search alpha, max atom move = 1 3.61249e-07 Iterations, force evaluations = 352 703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69004 | 0.69004 | 0.69004 | 0.0 | 93.93 Neigh | 0.0073853 | 0.0073853 | 0.0073853 | 0.0 | 1.01 Comm | 0.0091226 | 0.0091226 | 0.0091226 | 0.0 | 1.24 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.05 Other | | 0.02767 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1194070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194070 -17.86121 -17.86121 1.2997689 -3.9870908 3.6050622 4.2813353 -17.86121 0 1194100 -17.861224 -17.861224 -0.42418279 -0.67773734 0.10132225 -0.69613329 -17.861224 0 1194200 -17.861225 -17.861225 0.003572237 -0.0024663498 0.0009857789 0.012197282 -17.861225 0 1194300 -17.861225 -17.861225 0.0048543944 -0.025815103 0.009671123 0.030707163 -17.861225 0 1194400 -17.861225 -17.861225 -0.00011955454 -0.0012366517 -0.0035537329 0.004431721 -17.861225 0 1194500 -17.861225 -17.861225 0.00038202322 0.0015721462 3.6837747e-05 -0.00046291432 -17.861225 0 1194556 -17.861225 -17.861225 0.00026291196 -0.00010483377 0.00023073979 0.00066282987 -17.861225 0 Loop time of 1.00682 on 1 procs for 486 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.861209661 -17.8612251522 -17.8612251522 Force two-norm initial, final = 0.0293838 3.07098e-06 Force max component initial, final = 0.0181759 2.8139e-06 Final line search alpha, max atom move = 1 2.8139e-06 Iterations, force evaluations = 486 971 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95418 | 0.95418 | 0.95418 | 0.0 | 94.77 Neigh | 0.00072384 | 0.00072384 | 0.00072384 | 0.0 | 0.07 Comm | 0.012572 | 0.012572 | 0.012572 | 0.0 | 1.25 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.05 Other | | 0.03877 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194556 -17.855728 -17.855728 5.9567296 -4.7293759 3.9379064 18.661658 -17.855728 0 1194600 -17.855966 -17.855966 -0.070127421 0.073484275 -0.20886016 -0.075006375 -17.855966 0 1194700 -17.855983 -17.855983 -0.02399287 -0.033608839 -0.015265403 -0.023104369 -17.855983 0 1194800 -17.855983 -17.855983 0.0050461446 -0.0029381724 0.0034805513 0.014596055 -17.855983 0 1194900 -17.855983 -17.855983 0.0028250994 -0.0071970847 0.009341874 0.006330509 -17.855983 0 1195000 -17.855983 -17.855983 -0.00017469114 -0.0005658907 -0.0019567485 0.0019985658 -17.855983 0 1195074 -17.855983 -17.855983 -1.6060071e-06 -1.6286948e-07 5.2533844e-06 -9.9085362e-06 -17.855983 0 Loop time of 1.07344 on 1 procs for 518 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 = -17.8557282302 -17.855982877 -17.855982877 Force two-norm initial, final = 0.0847965 9.12845e-08 Force max component initial, final = 0.079229 4.20648e-08 Final line search alpha, max atom move = 1 4.20648e-08 Iterations, force evaluations = 518 1035 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.005 | 1.005 | 1.005 | 0.0 | 93.62 Neigh | 0.013309 | 0.013309 | 0.013309 | 0.0 | 1.24 Comm | 0.01355 | 0.01355 | 0.01355 | 0.0 | 1.26 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.05 Other | | 0.04096 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1195074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195074 -17.847551 -17.847551 9.414283 -5.0506203 4.6009391 28.69253 -17.847551 0 1195100 -17.848058 -17.848058 -1.9782268 0.034119533 -3.1703903 -2.7984098 -17.848058 0 1195200 -17.848116 -17.848116 -0.023187819 -0.020738566 -0.040514978 -0.0083099123 -17.848116 0 1195300 -17.848117 -17.848117 0.0036163137 0.0047647067 -0.010066443 0.016150677 -17.848117 0 1195400 -17.848117 -17.848117 -6.2264124e-05 -0.0027254349 -0.0020795605 0.004618203 -17.848117 0 1195475 -17.848117 -17.848117 0.00048325572 0.00020451806 0.00050425045 0.00074099864 -17.848117 0 Loop time of 0.814835 on 1 procs for 401 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 = -17.8475510049 -17.8481168767 -17.8481168767 Force two-norm initial, final = 0.127374 4.06475e-06 Force max component initial, final = 0.121839 3.14634e-06 Final line search alpha, max atom move = 1 3.14634e-06 Iterations, force evaluations = 401 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75633 | 0.75633 | 0.75633 | 0.0 | 92.82 Neigh | 0.015872 | 0.015872 | 0.015872 | 0.0 | 1.95 Comm | 0.010786 | 0.010786 | 0.010786 | 0.0 | 1.32 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00037026 | 0.00037026 | 0.00037026 | 0.0 | 0.05 Other | | 0.03141 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1195475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195475 -17.838458 -17.838458 11.346803 -4.0858395 4.6313144 33.494934 -17.838458 0 1195500 -17.839127 -17.839127 -2.2484344 -2.0589919 -4.2089827 -0.47732852 -17.839127 0 1195600 -17.839197 -17.839197 0.33528805 0.24801594 -0.12353484 0.88138304 -17.839197 0 1195700 -17.839202 -17.839202 0.14091735 0.079039801 0.04384431 0.29986794 -17.839202 0 1195800 -17.839202 -17.839202 0.17255371 0.16530229 0.1623791 0.18997975 -17.839202 0 1195900 -17.839204 -17.839204 -0.026503256 -0.059720418 -0.032326676 0.012537326 -17.839204 0 1196000 -17.839204 -17.839204 -0.018027968 -0.021724332 -0.0068461887 -0.025513385 -17.839204 0 1196100 -17.839204 -17.839204 -0.026542872 -0.027511086 -0.047048527 -0.0050690042 -17.839204 0 1196200 -17.839204 -17.839204 0.021063306 0.02292235 0.042858421 -0.0025908534 -17.839204 0 1196300 -17.839204 -17.839204 -0.0037922002 -0.0016119557 -0.0057063278 -0.0040583171 -17.839204 0 1196391 -17.839204 -17.839204 0.00031948363 0.0003136796 -6.2048687e-06 0.00065097615 -17.839204 0 Loop time of 1.82439 on 1 procs for 916 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 = -17.8384583857 -17.8392037014 -17.8392037014 Force two-norm initial, final = 0.147136 4.68464e-06 Force max component initial, final = 0.142275 2.76494e-06 Final line search alpha, max atom move = 1 2.76494e-06 Iterations, force evaluations = 916 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7161 | 1.7161 | 1.7161 | 0.0 | 94.06 Neigh | 0.01406 | 0.01406 | 0.01406 | 0.0 | 0.77 Comm | 0.022401 | 0.022401 | 0.022401 | 0.0 | 1.23 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00095749 | 0.00095749 | 0.00095749 | 0.0 | 0.05 Other | | 0.07071 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 36 Dangerous builds = 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 : 1196391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196391 -17.829605 -17.829605 11.393795 -4.7590295 5.1711027 33.769312 -17.829605 0 1196400 -17.830122 -17.830122 0.68454664 2.5955776 1.6081644 -2.1501021 -17.830122 0 1196500 -17.830347 -17.830347 -0.22642887 -0.29134829 0.24802526 -0.63596359 -17.830347 0 1196600 -17.830349 -17.830349 -0.093049135 -0.066279486 -0.018777252 -0.19409067 -17.830349 0 1196700 -17.830349 -17.830349 0.0046434447 0.03549778 -0.02393259 0.0023651445 -17.830349 0 1196800 -17.83035 -17.83035 0.021485695 0.0093018655 0.033578137 0.021577082 -17.83035 0 1196900 -17.83035 -17.83035 -0.010950278 -0.00099709725 -0.011044893 -0.020808844 -17.83035 0 1197000 -17.83035 -17.83035 -0.0015185866 -0.001602812 -0.0019399876 -0.0010129603 -17.83035 0 1197040 -17.83035 -17.83035 0.0003899677 -0.00044568874 0.00074349603 0.0008720958 -17.83035 0 Loop time of 1.38586 on 1 procs for 649 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 = -17.8296050638 -17.8303495829 -17.8303495829 Force two-norm initial, final = 0.148985 5.30628e-06 Force max component initial, final = 0.143491 3.70548e-06 Final line search alpha, max atom move = 1 3.70548e-06 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2996 | 1.2996 | 1.2996 | 0.0 | 93.78 Neigh | 0.016216 | 0.016216 | 0.016216 | 0.0 | 1.17 Comm | 0.016859 | 0.016859 | 0.016859 | 0.0 | 1.22 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00068855 | 0.00068855 | 0.00068855 | 0.0 | 0.05 Other | | 0.05234 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1197040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197040 -17.821621 -17.821621 10.454836 -4.242174 4.4968549 31.109828 -17.821621 0 1197100 -17.822228 -17.822228 0.15826026 0.031580231 0.23783199 0.20536856 -17.822228 0 1197200 -17.822248 -17.822248 0.23663334 0.16338863 0.59820489 -0.051693501 -17.822248 0 1197300 -17.822248 -17.822248 0.0062104346 -0.025805472 0.017607293 0.026829482 -17.822248 0 1197400 -17.822248 -17.822248 0.011997918 0.0072135887 0.015985059 0.012795107 -17.822248 0 1197500 -17.822248 -17.822248 -0.0070487801 -0.013320089 -0.019109182 0.01128293 -17.822248 0 1197600 -17.822248 -17.822248 -0.010045667 -0.024866485 0.0031222893 -0.008392806 -17.822248 0 1197700 -17.822248 -17.822248 -0.00080675623 -0.0011148589 -0.0004899044 -0.0008155054 -17.822248 0 1197764 -17.822248 -17.822248 8.4603287e-05 -0.00070107447 0.00010868161 0.00084620272 -17.822248 0 Loop time of 1.53465 on 1 procs for 724 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 = -17.8216205279 -17.8222479611 -17.8222479611 Force two-norm initial, final = 0.13701 4.98948e-06 Force max component initial, final = 0.132238 3.59683e-06 Final line search alpha, max atom move = 1 3.59683e-06 Iterations, force evaluations = 724 1445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4427 | 1.4427 | 1.4427 | 0.0 | 94.01 Neigh | 0.014685 | 0.014685 | 0.014685 | 0.0 | 0.96 Comm | 0.018536 | 0.018536 | 0.018536 | 0.0 | 1.21 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.000741 | 0.000741 | 0.000741 | 0.0 | 0.05 Other | | 0.05786 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1197764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197764 -17.81487 -17.81487 8.9356182 -3.8325982 3.9056654 26.733788 -17.81487 0 1197800 -17.815295 -17.815295 2.0282591 3.554902 0.24282874 2.2870465 -17.815295 0 1197900 -17.815331 -17.815331 -0.88773323 -0.64293954 -2.2014933 0.18123319 -17.815331 0 1198000 -17.815334 -17.815334 0.016107666 -0.22034041 0.12751565 0.14114775 -17.815334 0 1198100 -17.815335 -17.815335 0.012590262 0.035458587 -0.013502981 0.01581518 -17.815335 0 1198200 -17.815335 -17.815335 0.099463907 0.061228192 0.10537079 0.13179274 -17.815335 0 1198300 -17.815335 -17.815335 -0.00018905689 0.00026631128 -0.00018793826 -0.00064554369 -17.815335 0 1198400 -17.815335 -17.815335 0.00039693526 0.00039805431 0.00012369677 0.00066905468 -17.815335 0 1198475 -17.815335 -17.815335 2.1177591e-08 -6.3000949e-06 -5.5585283e-06 1.1922156e-05 -17.815335 0 Loop time of 1.46928 on 1 procs for 711 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8148703585 -17.8153346727 -17.8153346727 Force two-norm initial, final = 0.117873 6.57016e-08 Force max component initial, final = 0.113676 5.06944e-08 Final line search alpha, max atom move = 0.5 2.53472e-08 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3788 | 1.3788 | 1.3788 | 0.0 | 93.84 Neigh | 0.016072 | 0.016072 | 0.016072 | 0.0 | 1.09 Comm | 0.01793 | 0.01793 | 0.01793 | 0.0 | 1.22 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.0007937 | 0.0007937 | 0.0007937 | 0.0 | 0.05 Other | | 0.05556 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1198475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198475 -17.809516 -17.809516 7.1319608 -2.8080902 2.7419111 21.462062 -17.809516 0 1198500 -17.80979 -17.80979 -0.22831312 -0.35785705 -0.20027459 -0.12680774 -17.80979 0 1198600 -17.809818 -17.809818 -0.25885155 -1.2455544 -0.54807453 1.0170743 -17.809818 0 1198700 -17.80982 -17.80982 0.072352438 0.10317922 -0.0065849179 0.12046301 -17.80982 0 1198800 -17.80982 -17.80982 0.14568684 0.16847994 0.044030476 0.2245501 -17.80982 0 1198900 -17.809821 -17.809821 -0.012132037 0.0067352435 -0.029129721 -0.014001635 -17.809821 0 1199000 -17.809821 -17.809821 0.0030723011 -0.0026407631 0.012311353 -0.00045368668 -17.809821 0 1199100 -17.809821 -17.809821 0.0001729815 0.00011724012 0.0002996598 0.00010204458 -17.809821 0 1199184 -17.809821 -17.809821 1.0400453e-07 7.0352659e-06 -6.0049414e-06 -7.1831093e-07 -17.809821 0 Loop time of 1.44792 on 1 procs for 709 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8095155793 -17.8098209198 -17.8098209198 Force two-norm initial, final = 0.0942589 1.03735e-07 Force max component initial, final = 0.0912889 2.99341e-08 Final line search alpha, max atom move = 0.5 1.4967e-08 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3613 | 1.3613 | 1.3613 | 0.0 | 94.02 Neigh | 0.012919 | 0.012919 | 0.012919 | 0.0 | 0.89 Comm | 0.017475 | 0.017475 | 0.017475 | 0.0 | 1.21 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.001256 | 0.001256 | 0.001256 | 0.0 | 0.09 Other | | 0.05482 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1199184 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199184 -17.805631 -17.805631 4.8304291 -2.1272292 1.0397842 15.578732 -17.805631 0 1199200 -17.805769 -17.805769 0.37086869 7.1548772 -3.2499658 -2.7923053 -17.805769 0 1199300 -17.805792 -17.805792 -0.44818602 -0.47982365 -0.47974618 -0.38498824 -17.805792 0 1199400 -17.805794 -17.805794 -0.050247266 -0.056942564 0.13760813 -0.23140736 -17.805794 0 1199500 -17.805794 -17.805794 0.037329369 0.058181828 0.02989297 0.02391331 -17.805794 0 1199600 -17.805794 -17.805794 -0.02721942 -0.044040483 -0.010695402 -0.026922375 -17.805794 0 1199700 -17.805794 -17.805794 0.025954001 0.056879808 -0.014615899 0.035598092 -17.805794 0 1199800 -17.805794 -17.805794 0.0067203645 0.027953369 0.013187167 -0.020979443 -17.805794 0 1199900 -17.805794 -17.805794 0.00079789699 -0.0029755928 0.0019139102 0.0034553736 -17.805794 0 1200000 -17.805794 -17.805794 0.0013283908 -0.0070156883 0.0040112345 0.0069896264 -17.805794 0 1200100 -17.805794 -17.805794 0.00056606453 -0.00092431757 0.0013352786 0.0012872325 -17.805794 0 1200200 -17.805794 -17.805794 0.00060737421 0.00018128932 0.0015171264 0.00012370689 -17.805794 0 1200300 -17.805794 -17.805794 -0.0014168949 -0.00086441267 -0.0030438914 -0.0003423806 -17.805794 0 1200400 -17.805794 -17.805794 2.1363331e-05 -8.5273784e-05 9.2718878e-05 5.6644898e-05 -17.805794 0 1200430 -17.805794 -17.805794 1.1419048e-05 -1.8517311e-05 3.1187828e-05 2.1586626e-05 -17.805794 0 Loop time of 2.51108 on 1 procs for 1246 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 = -17.8056311388 -17.805794042 -17.805794042 Force two-norm initial, final = 0.0680951 1.89712e-07 Force max component initial, final = 0.066283 1.32718e-07 Final line search alpha, max atom move = 1 1.32718e-07 Iterations, force evaluations = 1246 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3719 | 2.3719 | 2.3719 | 0.0 | 94.46 Neigh | 0.01104 | 0.01104 | 0.01104 | 0.0 | 0.44 Comm | 0.030352 | 0.030352 | 0.030352 | 0.0 | 1.21 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0012264 | 0.0012264 | 0.0012264 | 0.0 | 0.05 Other | | 0.09626 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1200430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200430 -17.803134 -17.803134 2.5632015 -1.8808951 0.64334686 8.9271527 -17.803134 0 1200500 -17.803192 -17.803192 0.08236028 0.043389637 0.011418631 0.19227257 -17.803192 0 1200600 -17.803194 -17.803194 0.0099422852 0.0081934243 -0.010967584 0.032601016 -17.803194 0 1200700 -17.803194 -17.803194 0.0055347845 0.00027215083 0.0022037363 0.014128466 -17.803194 0 1200800 -17.803194 -17.803194 0.0017066142 -0.0031533646 0.019818295 -0.011545088 -17.803194 0 1200900 -17.803194 -17.803194 -0.0041223973 -0.0054397362 -0.0062115573 -0.00071589851 -17.803194 0 1201000 -17.803194 -17.803194 0.0046974194 0.0075153533 -0.0024703919 0.0090472968 -17.803194 0 1201100 -17.803194 -17.803194 0.0014486925 0.0041797279 0.0047154956 -0.0045491461 -17.803194 0 1201200 -17.803194 -17.803194 -3.7978017e-05 -6.3968136e-05 -1.7438958e-05 -3.2526958e-05 -17.803194 0 1201227 -17.803194 -17.803194 0.00020480021 0.00033817461 -6.8917379e-05 0.00034514341 -17.803194 0 Loop time of 1.63188 on 1 procs for 797 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 = -17.8031340093 -17.8031938839 -17.8031938839 Force two-norm initial, final = 0.0396181 2.08919e-06 Force max component initial, final = 0.0379896 1.46874e-06 Final line search alpha, max atom move = 1 1.46874e-06 Iterations, force evaluations = 797 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5455 | 1.5455 | 1.5455 | 0.0 | 94.71 Neigh | 0.0028226 | 0.0028226 | 0.0028226 | 0.0 | 0.17 Comm | 0.019093 | 0.019093 | 0.019093 | 0.0 | 1.17 Output | 0.00013256 | 0.00013256 | 0.00013256 | 0.0 | 0.01 Modify | 0.00080061 | 0.00080061 | 0.00080061 | 0.0 | 0.05 Other | | 0.06349 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1201227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201227 -17.802079 -17.802079 2.1684252 -0.45439672 1.5663949 5.3932776 -17.802079 0 1201300 -17.802095 -17.802095 0.17250037 0.13154181 0.23316797 0.15279133 -17.802095 0 1201400 -17.802095 -17.802095 -1.6493904e-05 -0.0011489839 0.00083528006 0.00026422215 -17.802095 0 1201500 -17.802095 -17.802095 -7.7804693e-06 -1.228706e-05 -1.0924314e-05 -1.3003394e-07 -17.802095 0 1201581 -17.802095 -17.802095 -1.4494042e-06 -2.6741777e-06 2.3574962e-06 -4.0315311e-06 -17.802095 0 Loop time of 0.727939 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.8020787265 -17.8020952268 -17.8020952268 Force two-norm initial, final = 0.0242351 2.87056e-08 Force max component initial, final = 0.0229534 1.71581e-08 Final line search alpha, max atom move = 0.5 8.57903e-09 Iterations, force evaluations = 354 707 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68741 | 0.68741 | 0.68741 | 0.0 | 94.43 Neigh | 0.0024362 | 0.0024362 | 0.0024362 | 0.0 | 0.33 Comm | 0.0087149 | 0.0087149 | 0.0087149 | 0.0 | 1.20 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.05 Other | | 0.02899 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 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 : 1201581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201581 -17.802416 -17.802416 -0.40948325 0.20298637 -0.16917745 -1.2622587 -17.802416 0 1201600 -17.802417 -17.802417 -0.010374363 -0.00019480046 0.0076305749 -0.038558865 -17.802417 0 1201700 -17.802417 -17.802417 0.0032420049 0.00067238929 0.0010637482 0.0079898772 -17.802417 0 1201800 -17.802417 -17.802417 2.287508e-05 0.00022247471 2.9071073e-05 -0.00018292054 -17.802417 0 1201900 -17.802417 -17.802417 -0.00085832593 -0.0014209236 -0.00046575189 -0.00068830228 -17.802417 0 1202000 -17.802417 -17.802417 2.327402e-06 3.1069071e-05 -2.1297786e-05 -2.7890791e-06 -17.802417 0 1202019 -17.802417 -17.802417 -1.3444516e-06 -4.4465513e-05 1.95951e-05 2.0837058e-05 -17.802417 0 Loop time of 0.915229 on 1 procs for 438 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 = -17.8024158601 -17.8024169607 -17.8024169607 Force two-norm initial, final = 0.00557096 2.25466e-07 Force max component initial, final = 0.00537249 1.89253e-07 Final line search alpha, max atom move = 1 1.89253e-07 Iterations, force evaluations = 438 875 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86759 | 0.86759 | 0.86759 | 0.0 | 94.80 Neigh | 0.00068593 | 0.00068593 | 0.00068593 | 0.0 | 0.07 Comm | 0.010965 | 0.010965 | 0.010965 | 0.0 | 1.20 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.05 Other | | 0.03542 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202019 -17.804125 -17.804125 -2.1830615 0.93616429 -0.830047 -6.6553019 -17.804125 0 1202100 -17.804157 -17.804157 -0.0081622709 0.010390007 0.1126909 -0.14756772 -17.804157 0 1202200 -17.804157 -17.804157 -0.0086605973 0.023327222 -0.021313575 -0.027995439 -17.804157 0 1202300 -17.804157 -17.804157 -0.0022205236 -0.0026782867 -0.0019198488 -0.0020634354 -17.804157 0 1202358 -17.804157 -17.804157 -0.00052471251 -0.0007862211 -0.00088292449 9.5008053e-05 -17.804157 0 Loop time of 0.67926 on 1 procs for 339 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 = -17.8041254728 -17.8041568882 -17.8041568882 Force two-norm initial, final = 0.0292626 5.91414e-06 Force max component initial, final = 0.0283262 3.7576e-06 Final line search alpha, max atom move = 1 3.7576e-06 Iterations, force evaluations = 339 676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64076 | 0.64076 | 0.64076 | 0.0 | 94.33 Neigh | 0.0039592 | 0.0039592 | 0.0039592 | 0.0 | 0.58 Comm | 0.0085464 | 0.0085464 | 0.0085464 | 0.0 | 1.26 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.05 Other | | 0.02563 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1202358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202358 -17.807214 -17.807214 -3.8981898 1.6342341 -1.4803385 -11.848465 -17.807214 0 1202400 -17.807312 -17.807312 0.047178496 0.069054364 -0.40364269 0.47612381 -17.807312 0 1202500 -17.807316 -17.807316 -0.021956351 -0.0041718422 -0.094959258 0.033262046 -17.807316 0 1202600 -17.807316 -17.807316 -0.017558682 0.014782069 -0.056368796 -0.01108932 -17.807316 0 1202700 -17.807316 -17.807316 -0.024280611 0.016985116 -0.044037028 -0.045789923 -17.807316 0 1202800 -17.807316 -17.807316 0.0020191845 0.0068472258 -0.0024201587 0.0016304865 -17.807316 0 1202900 -17.807316 -17.807316 -0.0017472324 0.00056903259 -0.0044049152 -0.0014058146 -17.807316 0 1203000 -17.807316 -17.807316 0.003199991 0.0059271943 0.0012762195 0.0023965591 -17.807316 0 1203078 -17.807316 -17.807316 0.00013141282 0.00013779906 0.00029718562 -4.0746212e-05 -17.807316 0 Loop time of 1.47272 on 1 procs for 720 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 = -17.8072142745 -17.807315854 -17.807315854 Force two-norm initial, final = 0.0520794 1.77698e-06 Force max component initial, final = 0.050425 1.2646e-06 Final line search alpha, max atom move = 1 1.2646e-06 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3907 | 1.3907 | 1.3907 | 0.0 | 94.43 Neigh | 0.0068192 | 0.0068192 | 0.0068192 | 0.0 | 0.46 Comm | 0.018364 | 0.018364 | 0.018364 | 0.0 | 1.25 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00066137 | 0.00066137 | 0.00066137 | 0.0 | 0.04 Other | | 0.05606 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1203078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203078 -17.811676 -17.811676 -5.5332441 2.29159 -2.1218938 -16.769428 -17.811676 0 1203100 -17.81186 -17.81186 -1.9107861 -2.7743369 -1.8755367 -1.0824845 -17.81186 0 1203200 -17.811882 -17.811882 -0.43062991 -0.0570797 -0.19647046 -1.0383396 -17.811882 0 1203300 -17.811883 -17.811883 -0.010442804 0.25718744 -0.0047507977 -0.28376505 -17.811883 0 1203400 -17.811884 -17.811884 -0.034719517 0.058877767 -0.10576576 -0.057270561 -17.811884 0 1203500 -17.811884 -17.811884 -0.086073409 -0.0028469009 -0.19276709 -0.062606242 -17.811884 0 1203600 -17.811884 -17.811884 0.0041216791 0.011425442 0.010727559 -0.0097879641 -17.811884 0 1203700 -17.811884 -17.811884 0.014995172 0.0072801991 -0.0010056494 0.038710967 -17.811884 0 1203800 -17.811884 -17.811884 0.0098044559 0.012994774 0.010226733 0.0061918611 -17.811884 0 1203886 -17.811884 -17.811884 0.001303227 0.00038002993 0.0019824622 0.0015471888 -17.811884 0 Loop time of 1.70696 on 1 procs for 808 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 = -17.8116764569 -17.8118843209 -17.8118843209 Force two-norm initial, final = 0.0737097 1.08457e-05 Force max component initial, final = 0.071357 8.43411e-06 Final line search alpha, max atom move = 1 8.43411e-06 Iterations, force evaluations = 808 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6055 | 1.6055 | 1.6055 | 0.0 | 94.05 Neigh | 0.013091 | 0.013091 | 0.013091 | 0.0 | 0.77 Comm | 0.021846 | 0.021846 | 0.021846 | 0.0 | 1.28 Output | 0.00016069 | 0.00016069 | 0.00016069 | 0.0 | 0.01 Modify | 0.00085235 | 0.00085235 | 0.00085235 | 0.0 | 0.05 Other | | 0.06554 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1203886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203886 -17.817532 -17.817532 -7.0736444 3.2724899 -3.9551666 -20.538256 -17.817532 0 1203900 -17.817809 -17.817809 -0.28066742 -0.16019276 -0.49255823 -0.18925129 -17.817809 0 1204000 -17.817857 -17.817857 -0.19948195 -0.27083927 0.22497765 -0.55258421 -17.817857 0 1204100 -17.817866 -17.817866 0.073485559 -0.10202127 0.23894207 0.083535883 -17.817866 0 1204200 -17.817867 -17.817867 0.0072782062 0.084356389 -0.0046708765 -0.057850894 -17.817867 0 1204300 -17.817867 -17.817867 0.03524836 0.031141293 0.049563509 0.025040277 -17.817867 0 1204400 -17.817867 -17.817867 -0.023160847 -0.012997582 -0.034858644 -0.021626316 -17.817867 0 1204500 -17.817867 -17.817867 -0.0014940052 -0.00064439982 -0.0017306137 -0.0021070022 -17.817867 0 1204592 -17.817867 -17.817867 7.4578575e-08 3.7479965e-07 -7.3604805e-07 5.8498412e-07 -17.817867 0 Loop time of 1.4355 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8175324312 -17.8178670142 -17.8178670142 Force two-norm initial, final = 0.0915454 1.87451e-07 Force max component initial, final = 0.0873754 3.25549e-08 Final line search alpha, max atom move = 0.5 1.62774e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3438 | 1.3438 | 1.3438 | 0.0 | 93.62 Neigh | 0.016767 | 0.016767 | 0.016767 | 0.0 | 1.17 Comm | 0.019057 | 0.019057 | 0.019057 | 0.0 | 1.33 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00070047 | 0.00070047 | 0.00070047 | 0.0 | 0.05 Other | | 0.05501 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1204592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204592 -17.824739 -17.824739 -8.0679914 4.0411355 -3.1628437 -25.082266 -17.824739 0 1204600 -17.825063 -17.825063 0.79130924 0.95268886 0.9435103 0.47772856 -17.825063 0 1204700 -17.825223 -17.825223 -0.045415107 -0.024331596 -0.040833321 -0.071080403 -17.825223 0 1204800 -17.825224 -17.825224 -0.0097135861 0.015473277 -0.03337938 -0.011234655 -17.825224 0 1204900 -17.825224 -17.825224 0.036494917 0.012832861 0.020718099 0.075933792 -17.825224 0 1205000 -17.825224 -17.825224 -0.0077456106 0.010238332 -0.022605413 -0.010869751 -17.825224 0 1205100 -17.825224 -17.825224 0.00066378017 0.0014459627 0.00098658134 -0.00044120353 -17.825224 0 1205200 -17.825224 -17.825224 -0.00057121903 -0.00059415744 -0.0005996863 -0.00051981335 -17.825224 0 1205235 -17.825224 -17.825224 -8.0464291e-05 0.00029268186 -6.7494211e-05 -0.00046658053 -17.825224 0 Loop time of 1.32979 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 = -17.8247391091 -17.8252242032 -17.8252242032 Force two-norm initial, final = 0.110604 3.32205e-06 Force max component initial, final = 0.106678 1.9845e-06 Final line search alpha, max atom move = 1 1.9845e-06 Iterations, force evaluations = 643 1281 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2463 | 1.2463 | 1.2463 | 0.0 | 93.72 Neigh | 0.014948 | 0.014948 | 0.014948 | 0.0 | 1.12 Comm | 0.017274 | 0.017274 | 0.017274 | 0.0 | 1.30 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.05 Other | | 0.05047 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1205235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205235 -17.832976 -17.832976 -10.178086 2.6401784 -4.0636874 -29.110749 -17.832976 0 1205300 -17.833606 -17.833606 -0.19730289 -0.048825515 -0.27397959 -0.26910356 -17.833606 0 1205400 -17.833628 -17.833628 -0.19655037 -0.31415767 -0.15168901 -0.12380443 -17.833628 0 1205500 -17.833628 -17.833628 -0.024299662 -0.037492177 -0.028714911 -0.0066918978 -17.833628 0 1205600 -17.833628 -17.833628 0.00024046118 -0.0049162507 0.005532449 0.00010518521 -17.833628 0 1205700 -17.833628 -17.833628 0.0043238482 0.012288866 -0.004433191 0.0051158696 -17.833628 0 1205775 -17.833628 -17.833628 0.00017139008 0.00010182658 0.00032921061 8.3133049e-05 -17.833628 0 Loop time of 1.14595 on 1 procs for 540 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 = -17.8329757107 -17.8336277355 -17.8336277355 Force two-norm initial, final = 0.127409 2.77404e-06 Force max component initial, final = 0.123773 1.39927e-06 Final line search alpha, max atom move = 1 1.39927e-06 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0611 | 1.0611 | 1.0611 | 0.0 | 92.59 Neigh | 0.024912 | 0.024912 | 0.024912 | 0.0 | 2.17 Comm | 0.015107 | 0.015107 | 0.015107 | 0.0 | 1.32 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.05 Other | | 0.04419 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1205775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205775 -17.841917 -17.841917 -9.5513622 4.1711325 -3.5707758 -29.254443 -17.841917 0 1205800 -17.842507 -17.842507 -1.0317948 -1.9596001 -1.0595787 -0.076205527 -17.842507 0 1205900 -17.842597 -17.842597 0.13529314 0.099581754 0.26782461 0.038473073 -17.842597 0 1206000 -17.842599 -17.842599 -0.015900617 -0.0041032047 -0.059024287 0.015425641 -17.842599 0 1206100 -17.842599 -17.842599 -0.00422856 0.0020167088 0.0046264285 -0.019328817 -17.842599 0 1206200 -17.842599 -17.842599 0.039016773 0.014222696 0.093218668 0.0096089548 -17.842599 0 1206300 -17.842599 -17.842599 0.011656408 0.013780837 0.014748313 0.0064400728 -17.842599 0 1206400 -17.842599 -17.842599 0.0091831191 0.0061736686 0.0035888923 0.017786797 -17.842599 0 1206500 -17.842599 -17.842599 -0.0043637561 -0.016191227 -0.008813428 0.011913387 -17.842599 0 1206600 -17.842599 -17.842599 0.00024168946 0.00080019396 -0.00076107894 0.00068595336 -17.842599 0 1206700 -17.842599 -17.842599 0.00016162964 0.00050110608 -8.4551819e-05 6.8334674e-05 -17.842599 0 1206800 -17.842599 -17.842599 0.00038445281 0.0001876069 0.00062464087 0.00034111068 -17.842599 0 1206869 -17.842599 -17.842599 -2.031936e-05 -2.8741339e-05 -1.6686169e-06 -3.0548124e-05 -17.842599 0 Loop time of 2.30137 on 1 procs for 1094 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 = -17.8419173948 -17.8425992022 -17.8425992022 Force two-norm initial, final = 0.128585 3.32896e-07 Force max component initial, final = 0.124332 1.29838e-07 Final line search alpha, max atom move = 1 1.29838e-07 Iterations, force evaluations = 1094 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1636 | 2.1636 | 2.1636 | 0.0 | 94.01 Neigh | 0.019936 | 0.019936 | 0.019936 | 0.0 | 0.87 Comm | 0.028044 | 0.028044 | 0.028044 | 0.0 | 1.22 Output | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.01 Modify | 0.001086 | 0.001086 | 0.001086 | 0.0 | 0.05 Other | | 0.08855 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 53 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1206869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206869 -17.850573 -17.850573 -9.4242982 3.3614173 -3.833453 -27.800859 -17.850573 0 1206900 -17.85113 -17.85113 -4.6894643 -9.7576251 -4.3419662 0.031198418 -17.85113 0 1207000 -17.851183 -17.851183 0.54030711 0.1626826 0.99161753 0.4666212 -17.851183 0 1207100 -17.851195 -17.851195 0.0027432004 0.20771504 -0.32830513 0.12881969 -17.851195 0 1207200 -17.851196 -17.851196 -0.021493224 -0.05246431 0.025832859 -0.037848222 -17.851196 0 1207300 -17.851196 -17.851196 -0.0099952472 -0.018521025 0.022728095 -0.034192812 -17.851196 0 1207400 -17.851196 -17.851196 -0.00016288257 -0.00060423741 5.6258211e-05 5.9331496e-05 -17.851196 0 1207500 -17.851196 -17.851196 -0.0016994473 0.0013807337 -0.0072357251 0.00075664942 -17.851196 0 1207600 -17.851196 -17.851196 0.00016372326 0.0012004907 -0.00042994033 -0.00027938058 -17.851196 0 1207700 -17.851196 -17.851196 -0.00036961762 -0.0010672293 -0.00042414462 0.00038252112 -17.851196 0 1207800 -17.851196 -17.851196 1.5039342e-06 1.5776218e-07 5.8779466e-06 -1.5239061e-06 -17.851196 0 1207900 -17.851196 -17.851196 -3.7356168e-07 8.3137232e-07 -2.4228955e-06 4.7083808e-07 -17.851196 0 1207926 -17.851196 -17.851196 2.572203e-09 4.4676149e-09 2.3254758e-09 9.2351844e-10 -17.851196 0 Loop time of 2.25211 on 1 procs for 1057 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8505726925 -17.851195826 -17.851195826 Force two-norm initial, final = 0.122105 2.34719e-09 Force max component initial, final = 0.118112 4.70549e-10 Final line search alpha, max atom move = 0.5 2.35275e-10 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1205 | 2.1205 | 2.1205 | 0.0 | 94.15 Neigh | 0.016581 | 0.016581 | 0.016581 | 0.0 | 0.74 Comm | 0.027161 | 0.027161 | 0.027161 | 0.0 | 1.21 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.01 Modify | 0.0010579 | 0.0010579 | 0.0010579 | 0.0 | 0.05 Other | | 0.08661 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 43 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 : 1207926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207926 -17.857649 -17.857649 -7.5373345 4.3359734 -4.6928822 -22.255095 -17.857649 0 1208000 -17.858047 -17.858047 0.10349835 0.23280042 0.016477406 0.06121722 -17.858047 0 1208100 -17.85805 -17.85805 -0.0072038329 0.016560845 -0.014403402 -0.023768941 -17.85805 0 1208200 -17.858051 -17.858051 0.0019398898 -0.022397382 0.098710064 -0.070493012 -17.858051 0 1208300 -17.858051 -17.858051 0.0049234307 -0.0058426885 -0.036699475 0.057312456 -17.858051 0 1208400 -17.858051 -17.858051 -0.0051601855 -0.0066834397 -0.0036957502 -0.0051013667 -17.858051 0 1208500 -17.858051 -17.858051 0.00022054303 -0.0012163583 0.0029056192 -0.0010276318 -17.858051 0 1208600 -17.858051 -17.858051 0.00067592144 0.00031434959 0.0011658685 0.00054754622 -17.858051 0 1208607 -17.858051 -17.858051 0.00016514661 0.00053822309 -7.4082101e-05 3.1298846e-05 -17.858051 0 Loop time of 1.45177 on 1 procs for 681 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 = -17.8576491412 -17.8580505788 -17.8580505788 Force two-norm initial, final = 0.0999562 2.36375e-06 Force max component initial, final = 0.0945189 2.2849e-06 Final line search alpha, max atom move = 1 2.2849e-06 Iterations, force evaluations = 681 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3588 | 1.3588 | 1.3588 | 0.0 | 93.60 Neigh | 0.019055 | 0.019055 | 0.019055 | 0.0 | 1.31 Comm | 0.01793 | 0.01793 | 0.01793 | 0.0 | 1.24 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.05 Other | | 0.05515 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1208607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208607 -17.861459 -17.861459 -3.9304894 4.3239353 -4.2888493 -11.826554 -17.861459 0 1208700 -17.861575 -17.861575 -0.1119104 -0.32579683 -0.22931071 0.21937635 -17.861575 0 1208800 -17.861581 -17.861581 0.034833492 -0.046828913 0.060712195 0.090617195 -17.861581 0 1208900 -17.861581 -17.861581 0.035104942 0.098665375 0.025725705 -0.019076253 -17.861581 0 1209000 -17.861581 -17.861581 0.00020109156 -0.0091177988 0.008429953 0.0012911205 -17.861581 0 1209100 -17.861581 -17.861581 0.00010195475 0.00015176083 1.9516643e-05 0.00013458678 -17.861581 0 1209200 -17.861581 -17.861581 -9.1994292e-06 -7.7751407e-06 -2.8663624e-05 8.8404768e-06 -17.861581 0 1209280 -17.861581 -17.861581 1.4304443e-06 1.8364172e-05 -1.6186233e-06 -1.2454216e-05 -17.861581 0 Loop time of 1.40034 on 1 procs for 673 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 = -17.8614586065 -17.8615807066 -17.8615807066 Force two-norm initial, final = 0.0572951 9.78288e-08 Force max component initial, final = 0.0502152 7.79524e-08 Final line search alpha, max atom move = 1 7.79524e-08 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3186 | 1.3186 | 1.3186 | 0.0 | 94.17 Neigh | 0.011076 | 0.011076 | 0.011076 | 0.0 | 0.79 Comm | 0.016945 | 0.016945 | 0.016945 | 0.0 | 1.21 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.05 Other | | 0.05292 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209280 -17.860704 -17.860704 1.5304423 3.7862406 -3.0026821 3.8077685 -17.860704 0 1209300 -17.860712 -17.860712 -0.10939086 0.092409244 -0.61030865 0.18972683 -17.860712 0 1209400 -17.860713 -17.860713 -0.10811235 -0.14452552 -0.13284752 -0.046964022 -17.860713 0 1209500 -17.860713 -17.860713 -0.015626388 -0.054789974 -0.036384902 0.044295712 -17.860713 0 1209600 -17.860713 -17.860713 -0.036168606 -0.029694802 -0.036769425 -0.042041592 -17.860713 0 1209700 -17.860713 -17.860713 0.00010658478 0.0017669472 -0.0014378855 -9.3074152e-06 -17.860713 0 1209800 -17.860713 -17.860713 -9.8395879e-05 0.00056699802 -0.00079780683 -6.4378829e-05 -17.860713 0 1209867 -17.860713 -17.860713 -0.00033698569 0.00031555962 -0.00067485969 -0.00065165701 -17.860713 0 Loop time of 1.18537 on 1 procs for 587 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 = -17.860703827 -17.8607132583 -17.8607132583 Force two-norm initial, final = 0.0262413 4.31863e-06 Force max component initial, final = 0.0161652 2.86533e-06 Final line search alpha, max atom move = 1 2.86533e-06 Iterations, force evaluations = 587 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.123 | 1.123 | 1.123 | 0.0 | 94.74 Neigh | 0.001595 | 0.001595 | 0.001595 | 0.0 | 0.13 Comm | 0.013799 | 0.013799 | 0.013799 | 0.0 | 1.16 Output | 0.00010443 | 0.00010443 | 0.00010443 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.05 Other | | 0.04628 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1209867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209867 -17.854965 -17.854965 6.0675072 2.1761247 -2.4258447 18.452242 -17.854965 0 1209900 -17.855206 -17.855206 0.0064581902 -0.17420507 0.46332158 -0.26974194 -17.855206 0 1210000 -17.855231 -17.855231 -0.099343821 -0.014676178 -0.21725582 -0.066099467 -17.855231 0 1210100 -17.855231 -17.855231 0.060323342 0.098525778 0.10048412 -0.018039871 -17.855231 0 1210200 -17.855232 -17.855232 -0.012526662 -0.066823407 0.091201505 -0.061958086 -17.855232 0 1210300 -17.855232 -17.855232 -0.0043043455 -0.010643975 -0.01523707 0.012968009 -17.855232 0 1210400 -17.855232 -17.855232 0.0010330318 0.00092657461 0.0044753386 -0.0023028178 -17.855232 0 1210500 -17.855232 -17.855232 -2.7698773e-06 4.5355508e-05 -0.00052580158 0.00047213644 -17.855232 0 1210531 -17.855232 -17.855232 0.00064347032 0.00049434987 0.00065193992 0.00078412118 -17.855232 0 Loop time of 1.39039 on 1 procs for 664 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 = -17.8549645601 -17.8552318723 -17.8552318723 Force two-norm initial, final = 0.0810794 4.84504e-06 Force max component initial, final = 0.0783395 3.32884e-06 Final line search alpha, max atom move = 1 3.32884e-06 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3106 | 1.3106 | 1.3106 | 0.0 | 94.27 Neigh | 0.0093074 | 0.0093074 | 0.0093074 | 0.0 | 0.67 Comm | 0.016655 | 0.016655 | 0.016655 | 0.0 | 1.20 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.05 Other | | 0.05301 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 1210531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210531 -17.84541 -17.84541 10.815641 0.86147913 -0.98275278 32.568198 -17.84541 0 1210600 -17.846131 -17.846131 -0.08896725 -0.053294829 0.34382054 -0.55742746 -17.846131 0 1210700 -17.846153 -17.846153 -0.076473532 -0.095214465 -0.090866984 -0.043339147 -17.846153 0 1210800 -17.846153 -17.846153 0.155462 0.082629409 0.12697352 0.25678308 -17.846153 0 1210900 -17.846153 -17.846153 -0.00053781262 0.00076881728 0.0014147216 -0.0037969767 -17.846153 0 1211000 -17.846153 -17.846153 -0.00021133607 0.0043605214 0.0040062887 -0.0090008183 -17.846153 0 1211100 -17.846153 -17.846153 8.3940359e-06 0.0019438683 0.0024712407 -0.0043899268 -17.846153 0 1211200 -17.846153 -17.846153 4.3991051e-06 0.00012242377 0.00013375676 -0.00024298321 -17.846153 0 1211263 -17.846153 -17.846153 -3.7529469e-05 -5.4471851e-05 -2.3002408e-05 -3.5114148e-05 -17.846153 0 Loop time of 1.45729 on 1 procs for 732 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8454101805 -17.8461530139 -17.8461530139 Force two-norm initial, final = 0.141013 2.94459e-07 Force max component initial, final = 0.138298 2.31406e-07 Final line search alpha, max atom move = 1 2.31406e-07 Iterations, force evaluations = 732 1461 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3609 | 1.3609 | 1.3609 | 0.0 | 93.38 Neigh | 0.021677 | 0.021677 | 0.021677 | 0.0 | 1.49 Comm | 0.018408 | 0.018408 | 0.018408 | 0.0 | 1.26 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.05 Other | | 0.05548 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 54 Dangerous builds = 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 : 1211263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211263 -17.833984 -17.833984 14.419036 -0.39476365 1.1144634 42.537409 -17.833984 0 1211300 -17.835073 -17.835073 -5.2472916 -7.177069 -5.4340503 -3.1307556 -17.835073 0 1211400 -17.83518 -17.83518 -1.0834523 -1.3764113 -0.62215209 -1.2517936 -17.83518 0 1211500 -17.835181 -17.835181 -0.0030759515 -0.00083445985 -0.035742507 0.027349112 -17.835181 0 1211600 -17.835182 -17.835182 0.076275126 0.021765012 0.087908388 0.11915198 -17.835182 0 1211700 -17.835182 -17.835182 -0.0088652347 0.021036601 -0.018287817 -0.029344488 -17.835182 0 1211796 -17.835182 -17.835182 -0.00012046036 0.00022498778 7.1014035e-06 -0.00059347027 -17.835182 0 Loop time of 1.12589 on 1 procs for 533 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 = -17.8339842678 -17.8351817207 -17.8351817207 Force two-norm initial, final = 0.183941 2.72092e-06 Force max component initial, final = 0.180693 2.52081e-06 Final line search alpha, max atom move = 1 2.52081e-06 Iterations, force evaluations = 533 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0487 | 1.0487 | 1.0487 | 0.0 | 93.14 Neigh | 0.019414 | 0.019414 | 0.019414 | 0.0 | 1.72 Comm | 0.014405 | 0.014405 | 0.014405 | 0.0 | 1.28 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.05 Other | | 0.04275 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 47 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1211796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211796 -17.82237 -17.82237 15.308521 -1.5254235 1.6802459 45.77074 -17.82237 0 1211800 -17.822517 -17.822517 -18.272077 -30.866473 -33.231536 9.2817775 -17.822517 0 1211900 -17.823682 -17.823682 -0.024134711 0.021392304 -0.25400531 0.16020887 -17.823682 0 1212000 -17.823689 -17.823689 0.17366567 0.21815963 -0.16248755 0.46532491 -17.823689 0 1212100 -17.82369 -17.82369 0.049312796 -0.0072268548 0.077917904 0.077247337 -17.82369 0 1212200 -17.823691 -17.823691 -0.020948116 -0.031082834 -0.004635818 -0.027125697 -17.823691 0 1212300 -17.823691 -17.823691 0.0056758577 -0.0023047153 0.014948227 0.0043840608 -17.823691 0 1212400 -17.823691 -17.823691 -0.00014896228 -0.00021018489 7.0089747e-05 -0.00030679169 -17.823691 0 1212500 -17.823691 -17.823691 -1.0863446e-05 0.00024213748 0.00044423218 -0.00071896 -17.823691 0 1212526 -17.823691 -17.823691 -1.2084348e-05 -4.7630355e-07 -2.652281e-05 -9.2539294e-06 -17.823691 0 Loop time of 1.49431 on 1 procs for 730 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 = -17.8223702478 -17.8236906897 -17.8236906897 Force two-norm initial, final = 0.198084 2.1943e-07 Force max component initial, final = 0.194518 1.12765e-07 Final line search alpha, max atom move = 1 1.12765e-07 Iterations, force evaluations = 730 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3869 | 1.3869 | 1.3869 | 0.0 | 92.81 Neigh | 0.028417 | 0.028417 | 0.028417 | 0.0 | 1.90 Comm | 0.019775 | 0.019775 | 0.019775 | 0.0 | 1.32 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.01 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.05 Other | | 0.0583 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 1212526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212526 -17.811469 -17.811469 15.549002 -0.99722786 2.4836931 45.160541 -17.811469 0 1212600 -17.81269 -17.81269 -1.1307502 -0.4116298 -2.5819004 -0.39872045 -17.81269 0 1212700 -17.812734 -17.812734 -0.0016568618 0.027086532 0.11977325 -0.15183036 -17.812734 0 1212800 -17.812734 -17.812734 0.0011073616 0.0018132256 0.00080179491 0.00070706423 -17.812734 0 1212878 -17.812734 -17.812734 0.00051347633 0.00042419696 -0.0001992166 0.0013154486 -17.812734 0 Loop time of 0.752252 on 1 procs for 352 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 = -17.8114693544 -17.8127340577 -17.8127340577 Force two-norm initial, final = 0.195546 6.08108e-06 Force max component initial, final = 0.192018 5.59302e-06 Final line search alpha, max atom move = 1 5.59302e-06 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68889 | 0.68889 | 0.68889 | 0.0 | 91.58 Neigh | 0.023973 | 0.023973 | 0.023973 | 0.0 | 3.19 Comm | 0.01063 | 0.01063 | 0.01063 | 0.0 | 1.41 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.05 Other | | 0.02834 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 59 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 : 1212878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212878 -17.817175 -17.817175 -5.0884549 -1.4909829 1.7785326 -15.552914 -17.817175 0 1212900 -17.817344 -17.817344 -0.42237492 -0.47133711 -0.4318592 -0.36392845 -17.817344 0 1213000 -17.817365 -17.817365 -0.22890867 -0.46594552 0.13018423 -0.35096471 -17.817365 0 1213100 -17.817365 -17.817365 0.0098261533 0.020309303 -0.0090576616 0.018226818 -17.817365 0 1213200 -17.817365 -17.817365 -0.016990436 -0.050254644 0.021005921 -0.021722585 -17.817365 0 1213300 -17.817365 -17.817365 -0.0084962416 -0.01039136 -0.00540691 -0.0096904548 -17.817365 0 1213400 -17.817365 -17.817365 -0.00014670698 -0.00015578214 -0.00013867727 -0.00014566154 -17.817365 0 1213500 -17.817365 -17.817365 -1.784399e-05 -2.4963362e-05 -4.6891291e-06 -2.3879479e-05 -17.817365 0 1213540 -17.817365 -17.817365 -3.3568979e-05 -4.1700058e-05 -1.8774685e-05 -4.0232194e-05 -17.817365 0 Loop time of 1.35671 on 1 procs for 662 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 = -17.817174615 -17.8173652555 -17.8173652555 Force two-norm initial, final = 0.0680633 2.6727e-07 Force max component initial, final = 0.0661629 1.77363e-07 Final line search alpha, max atom move = 1 1.77363e-07 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2758 | 1.2758 | 1.2758 | 0.0 | 94.03 Neigh | 0.010942 | 0.010942 | 0.010942 | 0.0 | 0.81 Comm | 0.016658 | 0.016658 | 0.016658 | 0.0 | 1.23 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00069332 | 0.00069332 | 0.00069332 | 0.0 | 0.05 Other | | 0.05253 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 30 Dangerous builds = 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 : 1213540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213540 -17.806496 -17.806496 13.611581 -2.5976584 2.8881213 40.54428 -17.806496 0 1213600 -17.8075 -17.8075 -0.11663902 0.86610721 -0.59405087 -0.62197341 -17.8075 0 1213700 -17.807517 -17.807517 0.17278601 -0.38832388 0.13113571 0.77554622 -17.807517 0 1213800 -17.807519 -17.807519 -0.10099273 -0.2016406 0.0061199743 -0.10745756 -17.807519 0 1213900 -17.80752 -17.80752 0.10354349 0.017470551 0.78787893 -0.494719 -17.80752 0 1214000 -17.807521 -17.807521 -0.0011473326 -0.0030678527 7.5721721e-05 -0.00044986691 -17.807521 0 1214100 -17.807521 -17.807521 8.8239277e-05 0.00019020392 0.00033178466 -0.00025727075 -17.807521 0 1214182 -17.807521 -17.807521 -5.1662581e-05 -2.0534734e-06 3.4667373e-05 -0.00018760164 -17.807521 0 Loop time of 1.29299 on 1 procs for 642 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 = -17.8064962871 -17.8075208341 -17.8075208341 Force two-norm initial, final = 0.176042 8.15119e-07 Force max component initial, final = 0.172444 7.97893e-07 Final line search alpha, max atom move = 1 7.97893e-07 Iterations, force evaluations = 642 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2104 | 1.2104 | 1.2104 | 0.0 | 93.61 Neigh | 0.015587 | 0.015587 | 0.015587 | 0.0 | 1.21 Comm | 0.015903 | 0.015903 | 0.015903 | 0.0 | 1.23 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.05 Other | | 0.05032 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1214182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214182 -17.798138 -17.798138 11.972042 -3.1581468 2.3615638 36.712709 -17.798138 0 1214200 -17.798829 -17.798829 -0.8193769 -1.0481771 -0.48649967 -0.92345395 -17.798829 0 1214300 -17.79895 -17.79895 0.4688292 0.32365566 0.68728313 0.39554879 -17.79895 0 1214400 -17.798956 -17.798956 -0.024986798 -0.031681263 -0.016419681 -0.02685945 -17.798956 0 1214500 -17.798956 -17.798956 0.00020142899 0.00028659544 0.00096078435 -0.00064309283 -17.798956 0 1214600 -17.798956 -17.798956 -5.6117331e-05 -5.000277e-06 -4.6744573e-05 -0.00011660714 -17.798956 0 1214629 -17.798956 -17.798956 -0.00082419863 -0.00035352609 -0.0012412106 -0.00087785924 -17.798956 0 Loop time of 0.930759 on 1 procs for 447 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 = -17.7981378145 -17.7989558292 -17.7989558292 Force two-norm initial, final = 0.159491 6.64809e-06 Force max component initial, final = 0.156219 5.2835e-06 Final line search alpha, max atom move = 1 5.2835e-06 Iterations, force evaluations = 447 891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86596 | 0.86596 | 0.86596 | 0.0 | 93.04 Neigh | 0.017359 | 0.017359 | 0.017359 | 0.0 | 1.87 Comm | 0.011884 | 0.011884 | 0.011884 | 0.0 | 1.28 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.05 Other | | 0.03503 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1214629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214629 -17.791233 -17.791233 9.6995845 -2.7753229 1.6781322 30.195944 -17.791233 0 1214700 -17.791793 -17.791793 -2.0850573 -2.0965108 -4.0214067 -0.13725436 -17.791793 0 1214800 -17.791806 -17.791806 -0.011557116 -0.042869772 0.0068382606 0.0013601621 -17.791806 0 1214900 -17.791806 -17.791806 -0.0059302639 0.014020493 -0.018948321 -0.012862963 -17.791806 0 1215000 -17.791806 -17.791806 -2.9954676e-05 9.4808487e-05 -0.00012292425 -6.1748262e-05 -17.791806 0 1215088 -17.791806 -17.791806 -9.9760594e-05 -7.7588869e-05 -0.00011005763 -0.00011163528 -17.791806 0 Loop time of 0.956248 on 1 procs for 459 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.791232618 -17.7918062759 -17.7918062759 Force two-norm initial, final = 0.131282 7.64481e-07 Force max component initial, final = 0.128543 4.7522e-07 Final line search alpha, max atom move = 1 4.7522e-07 Iterations, force evaluations = 459 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89229 | 0.89229 | 0.89229 | 0.0 | 93.31 Neigh | 0.015283 | 0.015283 | 0.015283 | 0.0 | 1.60 Comm | 0.011992 | 0.011992 | 0.011992 | 0.0 | 1.25 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.05 Other | | 0.03616 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1215088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215088 -17.785665 -17.785665 7.787121 -2.3778932 1.3493812 24.389875 -17.785665 0 1215100 -17.785964 -17.785964 -5.5061625 -5.4422532 -5.8156295 -5.2606048 -17.785964 0 1215200 -17.786035 -17.786035 0.51404965 -0.47902823 0.75520009 1.2659771 -17.786035 0 1215300 -17.786041 -17.786041 -0.011829898 0.26116024 -0.016525542 -0.28012439 -17.786041 0 1215400 -17.786041 -17.786041 -0.067994171 0.038152012 -0.18343915 -0.058695377 -17.786041 0 1215500 -17.786042 -17.786042 -0.16095574 -0.14293598 -0.12550609 -0.21442514 -17.786042 0 1215600 -17.786043 -17.786043 -0.00143842 -0.0074054345 -0.0024731571 0.0055633316 -17.786043 0 1215700 -17.786043 -17.786043 -0.0010944395 0.001708215 0.0033791618 -0.0083706953 -17.786043 0 1215800 -17.786043 -17.786043 8.0603219e-05 -0.00047179322 -0.00012786092 0.00084146379 -17.786043 0 1215900 -17.786043 -17.786043 -0.0015286835 0.00029635123 -0.00066645004 -0.0042159517 -17.786043 0 1216000 -17.786043 -17.786043 -0.00018112678 6.4228296e-05 -0.0014667045 0.00085909587 -17.786043 0 1216100 -17.786043 -17.786043 -1.3771797e-05 -0.00037632556 0.00028846755 4.6542623e-05 -17.786043 0 1216200 -17.786043 -17.786043 -0.00046250002 -5.6074017e-05 5.8695742e-05 -0.0013901218 -17.786043 0 1216248 -17.786043 -17.786043 -1.3450931e-05 -1.9392475e-06 -2.3293488e-05 -1.5120057e-05 -17.786043 0 Loop time of 2.42812 on 1 procs for 1160 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 = -17.785664821 -17.786042593 -17.786042593 Force two-norm initial, final = 0.106099 1.3313e-07 Force max component initial, final = 0.103863 9.92203e-08 Final line search alpha, max atom move = 1 9.92203e-08 Iterations, force evaluations = 1160 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2907 | 2.2907 | 2.2907 | 0.0 | 94.34 Neigh | 0.014724 | 0.014724 | 0.014724 | 0.0 | 0.61 Comm | 0.028821 | 0.028821 | 0.028821 | 0.0 | 1.19 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.01 Modify | 0.0011561 | 0.0011561 | 0.0011561 | 0.0 | 0.05 Other | | 0.09244 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1216248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216248 -17.781467 -17.781467 5.1199546 -2.4669226 0.46456133 17.362225 -17.781467 0 1216300 -17.781666 -17.781666 -0.10523707 -0.051718033 -0.33114032 0.067147132 -17.781666 0 1216400 -17.781673 -17.781673 -0.0097576327 0.012093061 -0.0053829281 -0.03598303 -17.781673 0 1216500 -17.781673 -17.781673 0.0022199985 0.011107574 0.0024152635 -0.006862842 -17.781673 0 1216600 -17.781673 -17.781673 -0.0003912762 -0.001084483 0.0021105825 -0.0021999281 -17.781673 0 1216700 -17.781673 -17.781673 -0.00011776528 -4.3982604e-05 -0.0004225735 0.00011326027 -17.781673 0 1216800 -17.781673 -17.781673 8.6266927e-06 -0.00018906203 0.00014440468 7.0537434e-05 -17.781673 0 1216900 -17.781673 -17.781673 8.1015291e-09 -7.1050478e-06 3.1877472e-06 3.9416052e-06 -17.781673 0 1216962 -17.781673 -17.781673 1.2027086e-08 1.0575295e-08 -1.1681555e-08 3.7187518e-08 -17.781673 0 Loop time of 1.42309 on 1 procs for 714 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7814673053 -17.7816729984 -17.7816729984 Force two-norm initial, final = 0.0759425 2.31664e-09 Force max component initial, final = 0.0739577 5.41501e-10 Final line search alpha, max atom move = 0.5 2.70751e-10 Iterations, force evaluations = 714 1425 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3379 | 1.3379 | 1.3379 | 0.0 | 94.01 Neigh | 0.012465 | 0.012465 | 0.012465 | 0.0 | 0.88 Comm | 0.017222 | 0.017222 | 0.017222 | 0.0 | 1.21 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.05 Other | | 0.05463 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1216962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216962 -17.77859 -17.77859 3.258083 -1.3663433 -0.40969597 11.550288 -17.77859 0 1217000 -17.778684 -17.778684 -0.32557547 -0.156319 0.75599564 -1.576403 -17.778684 0 1217100 -17.778689 -17.778689 0.058897244 -0.024406678 0.049724901 0.15137351 -17.778689 0 1217200 -17.778689 -17.778689 0.0604724 0.036694094 0.038427814 0.10629529 -17.778689 0 1217300 -17.77869 -17.77869 0.024679597 0.01315343 0.043058727 0.017826634 -17.77869 0 1217400 -17.77869 -17.77869 -0.0024352564 0.0067601821 -0.015039954 0.00097400272 -17.77869 0 1217500 -17.77869 -17.77869 -0.0015946012 0.00083266672 -0.0050202414 -0.00059622886 -17.77869 0 1217600 -17.77869 -17.77869 -0.0042231278 -0.014799255 -0.0051587145 0.007288586 -17.77869 0 1217700 -17.77869 -17.77869 0.00020748972 0.0022103605 0.00096522521 -0.0025531166 -17.77869 0 1217800 -17.77869 -17.77869 -0.00017543982 -0.0001893047 -0.00026089066 -7.6124111e-05 -17.77869 0 1217900 -17.77869 -17.77869 1.6753216e-05 -3.4333209e-05 5.6775771e-05 2.7817088e-05 -17.77869 0 1217909 -17.77869 -17.77869 6.3775861e-05 -0.00022861615 0.00029993878 0.00012000496 -17.77869 0 Loop time of 1.91895 on 1 procs for 947 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 = -17.7785895033 -17.7786904896 -17.7786904896 Force two-norm initial, final = 0.0504268 1.69086e-06 Force max component initial, final = 0.0492106 1.27809e-06 Final line search alpha, max atom move = 1 1.27809e-06 Iterations, force evaluations = 947 1893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8136 | 1.8136 | 1.8136 | 0.0 | 94.51 Neigh | 0.0085073 | 0.0085073 | 0.0085073 | 0.0 | 0.44 Comm | 0.022677 | 0.022677 | 0.022677 | 0.0 | 1.18 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.05 Other | | 0.07306 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1217909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1217909 -17.77701 -17.77701 1.4531792 -0.76489503 -0.72627318 5.8507057 -17.77701 0 1218000 -17.777037 -17.777037 0.01612343 0.029606734 0.0065292618 0.012234294 -17.777037 0 1218100 -17.777037 -17.777037 0.0013884403 0.0018539599 0.00059680667 0.0017145545 -17.777037 0 1218200 -17.777037 -17.777037 8.0798115e-05 9.1603503e-05 0.00016238876 -1.1597922e-05 -17.777037 0 1218243 -17.777037 -17.777037 -2.1054132e-05 -2.2037593e-05 2.5254183e-05 -6.6378986e-05 -17.777037 0 Loop time of 0.676035 on 1 procs for 334 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 = -17.7770099623 -17.7770369995 -17.7770369995 Force two-norm initial, final = 0.0258108 6.51805e-07 Force max component initial, final = 0.0249311 2.82852e-07 Final line search alpha, max atom move = 1 2.82852e-07 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63842 | 0.63842 | 0.63842 | 0.0 | 94.44 Neigh | 0.0030851 | 0.0030851 | 0.0030851 | 0.0 | 0.46 Comm | 0.0080431 | 0.0080431 | 0.0080431 | 0.0 | 1.19 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.05 Other | | 0.02609 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 8 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218243 -17.776694 -17.776694 0.45602756 -0.12358789 0.047017838 1.4446527 -17.776694 0 1218300 -17.776696 -17.776696 0.01654235 0.0094099216 -0.0014903092 0.041707436 -17.776696 0 1218400 -17.776696 -17.776696 0.01137353 0.010701876 0.0097708784 0.013647836 -17.776696 0 1218500 -17.776696 -17.776696 -0.00061722081 -0.000264405 -0.00098480735 -0.00060245007 -17.776696 0 1218600 -17.776696 -17.776696 -0.00011662556 0.00093202952 -0.00030409124 -0.00097781495 -17.776696 0 1218608 -17.776696 -17.776696 5.0619906e-08 -7.366891e-06 5.3248268e-07 6.986268e-06 -17.776696 0 Loop time of 0.741496 on 1 procs for 365 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7766942244 -17.7766956403 -17.7766956403 Force two-norm initial, final = 0.00627441 2.91829e-07 Force max component initial, final = 0.00615638 6.03352e-08 Final line search alpha, max atom move = 0.5 3.01676e-08 Iterations, force evaluations = 365 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70201 | 0.70201 | 0.70201 | 0.0 | 94.67 Neigh | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.10 Comm | 0.0092845 | 0.0092845 | 0.0092845 | 0.0 | 1.25 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00038457 | 0.00038457 | 0.00038457 | 0.0 | 0.05 Other | | 0.02901 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218608 -17.777645 -17.777645 -1.2451944 0.46000614 -0.24047814 -3.9551113 -17.777645 0 1218700 -17.777656 -17.777656 0.018635519 0.016876751 0.0040999041 0.034929903 -17.777656 0 1218800 -17.777656 -17.777656 0.00163117 0.0023928798 -0.0043067044 0.0068073348 -17.777656 0 1218900 -17.777656 -17.777656 -0.0086060795 -0.012058263 -0.0047107187 -0.0090492567 -17.777656 0 1219000 -17.777656 -17.777656 -0.0034420076 -0.016952364 0.0028891958 0.0037371458 -17.777656 0 1219100 -17.777656 -17.777656 -0.0043210166 -0.0045601568 -0.0021852579 -0.006217635 -17.777656 0 1219189 -17.777656 -17.777656 0.0011336631 0.00053708362 0.0021820913 0.00068181426 -17.777656 0 Loop time of 1.21795 on 1 procs for 581 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 = -17.7776454342 -17.777656126 -17.777656126 Force two-norm initial, final = 0.0172467 1.00407e-05 Force max component initial, final = 0.016855 9.29872e-06 Final line search alpha, max atom move = 1 9.29872e-06 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1545 | 1.1545 | 1.1545 | 0.0 | 94.79 Neigh | 0.0014553 | 0.0014553 | 0.0014553 | 0.0 | 0.12 Comm | 0.014718 | 0.014718 | 0.014718 | 0.0 | 1.21 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.05 Other | | 0.04659 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15562 ave 15562 max 15562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15562 Ave neighs/atom = 134.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1219189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219189 -17.77987 -17.77987 -2.906401 1.0111212 -0.51853103 -9.2117931 -17.77987 0 1219200 -17.779918 -17.779918 -0.75577663 -0.66143424 -1.2518401 -0.35405557 -17.779918 0 1219300 -17.779929 -17.779929 -0.00176938 -0.0011583349 -0.0030999442 -0.0010498608 -17.779929 0 1219400 -17.779929 -17.779929 0.010710094 0.012151361 0.012058842 0.0079200809 -17.779929 0 1219500 -17.779929 -17.779929 0.0006164985 0.006033964 0.0031123467 -0.0072968152 -17.779929 0 1219600 -17.779929 -17.779929 -0.00090325015 -0.0023173308 0.001627636 -0.0020200556 -17.779929 0 1219684 -17.779929 -17.779929 4.5787962e-07 -8.9966525e-06 1.4410767e-05 -4.040476e-06 -17.779929 0 Loop time of 1.02048 on 1 procs for 495 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 = -17.7798700961 -17.7799293248 -17.7799293248 Force two-norm initial, final = 0.0401316 9.685e-08 Force max component initial, final = 0.0392547 6.14027e-08 Final line search alpha, max atom move = 1 6.14027e-08 Iterations, force evaluations = 495 987 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96474 | 0.96474 | 0.96474 | 0.0 | 94.54 Neigh | 0.0038304 | 0.0038304 | 0.0038304 | 0.0 | 0.38 Comm | 0.012733 | 0.012733 | 0.012733 | 0.0 | 1.25 Output | 9.5129e-05 | 9.5129e-05 | 9.5129e-05 | 0.0 | 0.01 Modify | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.05 Other | | 0.0386 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1219684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219684 -17.783393 -17.783393 -4.5372835 1.5110763 -0.79538205 -14.327545 -17.783393 0 1219700 -17.783518 -17.783518 -0.36218423 -0.066533308 -0.63934197 -0.3806774 -17.783518 0 1219800 -17.783539 -17.783539 0.0073153598 0.025066274 0.013900806 -0.017021001 -17.783539 0 1219900 -17.783539 -17.783539 0.020312795 0.025565807 0.023215574 0.012157006 -17.783539 0 1220000 -17.783539 -17.783539 0.0029030507 0.015797738 0.014351925 -0.021440511 -17.783539 0 1220100 -17.783539 -17.783539 0.0001919615 0.005969925 -0.0084928536 0.003098813 -17.783539 0 1220200 -17.783539 -17.783539 -7.9830351e-05 -0.0060330091 0.0070404971 -0.001246979 -17.783539 0 1220300 -17.783539 -17.783539 -0.0011484824 -0.0022026056 -4.5441039e-05 -0.0011974005 -17.783539 0 1220396 -17.783539 -17.783539 1.8259613e-06 7.4161045e-07 1.5210443e-06 3.2152293e-06 -17.783539 0 Loop time of 1.45753 on 1 procs for 712 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7833927163 -17.783538882 -17.783538882 Force two-norm initial, final = 0.0623868 1.57669e-07 Force max component initial, final = 0.0610474 3.25471e-08 Final line search alpha, max atom move = 0.5 1.62736e-08 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3732 | 1.3732 | 1.3732 | 0.0 | 94.21 Neigh | 0.0096433 | 0.0096433 | 0.0096433 | 0.0 | 0.66 Comm | 0.018365 | 0.018365 | 0.018365 | 0.0 | 1.26 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.05 Other | | 0.05549 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1220396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220396 -17.788244 -17.788244 -6.133407 1.9428347 -1.0642049 -19.278851 -17.788244 0 1220400 -17.788329 -17.788329 1.2111651 7.3464219 17.177958 -20.890885 -17.788329 0 1220500 -17.788507 -17.788507 -0.17361988 -0.28704827 -0.24765603 0.013844669 -17.788507 0 1220600 -17.788514 -17.788514 -0.0048345904 -0.0024632717 -0.015378161 0.0033376617 -17.788514 0 1220700 -17.788515 -17.788515 0.012304657 0.023694438 -0.013609308 0.026828842 -17.788515 0 1220800 -17.788515 -17.788515 0.0004795232 -0.00037705983 0.0014820908 0.00033353863 -17.788515 0 1220900 -17.788515 -17.788515 -0.00053251754 -0.00090940174 -0.00023511871 -0.00045303217 -17.788515 0 1221000 -17.788515 -17.788515 -0.00046506168 -0.00091372145 -8.7721758e-05 -0.00039374184 -17.788515 0 1221034 -17.788515 -17.788515 0.00021028636 0.00037583465 6.1601136e-05 0.00019342329 -17.788515 0 Loop time of 1.32608 on 1 procs for 638 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 = -17.7882442734 -17.7885145356 -17.7885145356 Force two-norm initial, final = 0.0839024 1.84885e-06 Force max component initial, final = 0.0821286 1.60061e-06 Final line search alpha, max atom move = 1 1.60061e-06 Iterations, force evaluations = 638 1275 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2458 | 1.2458 | 1.2458 | 0.0 | 93.94 Neigh | 0.012303 | 0.012303 | 0.012303 | 0.0 | 0.93 Comm | 0.017277 | 0.017277 | 0.017277 | 0.0 | 1.30 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.05 Other | | 0.04994 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1221034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221034 -17.794499 -17.794499 -6.9549391 3.2151937 -1.1437345 -22.936277 -17.794499 0 1221100 -17.794892 -17.794892 -0.58684808 -0.82145352 -0.82819753 -0.11089319 -17.794892 0 1221200 -17.794906 -17.794906 -0.3727413 -0.51309076 -0.49762994 -0.10750319 -17.794906 0 1221300 -17.794907 -17.794907 0.068852763 0.08966937 0.1362679 -0.019378983 -17.794907 0 1221400 -17.794907 -17.794907 -0.042747883 -0.024453455 -0.053836944 -0.049953251 -17.794907 0 1221500 -17.794907 -17.794907 0.037367441 0.041541842 0.12737225 -0.05681177 -17.794907 0 1221600 -17.794907 -17.794907 0.0031405566 0.003937729 -0.0013095367 0.0067934775 -17.794907 0 1221700 -17.794907 -17.794907 -0.00047437562 -0.00096875983 -0.00065050998 0.00019614295 -17.794907 0 1221725 -17.794907 -17.794907 0.00087290622 0.00061624805 0.0011980377 0.00080443291 -17.794907 0 Loop time of 1.41195 on 1 procs for 691 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 = -17.7944987248 -17.7949073377 -17.7949073377 Force two-norm initial, final = 0.100343 6.97548e-06 Force max component initial, final = 0.0976844 5.10105e-06 Final line search alpha, max atom move = 1 5.10105e-06 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3158 | 1.3158 | 1.3158 | 0.0 | 93.19 Neigh | 0.022443 | 0.022443 | 0.022443 | 0.0 | 1.59 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 1.33 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00072122 | 0.00072122 | 0.00072122 | 0.0 | 0.05 Other | | 0.05403 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1221725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221725 -17.802101 -17.802101 -9.1579903 2.4687002 -1.5685105 -28.374161 -17.802101 0 1221800 -17.8027 -17.8027 -0.15065282 -0.038286421 -0.20819293 -0.2054791 -17.8027 0 1221900 -17.802712 -17.802712 -0.20423226 -0.24222194 -0.17301593 -0.19745891 -17.802712 0 1222000 -17.802712 -17.802712 -0.041048137 -0.12923905 -0.038007808 0.044102442 -17.802712 0 1222100 -17.802712 -17.802712 0.00081956288 0.025161947 -0.017560724 -0.0051425345 -17.802712 0 1222200 -17.802712 -17.802712 -6.5353013e-05 0.0044649192 -0.0055479035 0.00088692521 -17.802712 0 1222300 -17.802712 -17.802712 2.6163814e-05 -1.2477913e-05 -4.8438527e-05 0.00013940788 -17.802712 0 1222354 -17.802712 -17.802712 1.1160017e-06 9.3196791e-07 -1.1211626e-06 3.5371998e-06 -17.802712 0 Loop time of 1.25681 on 1 procs for 629 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 = -17.8021007186 -17.8027124924 -17.8027124924 Force two-norm initial, final = 0.123312 2.42774e-08 Force max component initial, final = 0.120808 1.50605e-08 Final line search alpha, max atom move = 1 1.50605e-08 Iterations, force evaluations = 629 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1689 | 1.1689 | 1.1689 | 0.0 | 93.01 Neigh | 0.022826 | 0.022826 | 0.022826 | 0.0 | 1.82 Comm | 0.017145 | 0.017145 | 0.017145 | 0.0 | 1.36 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00060129 | 0.00060129 | 0.00060129 | 0.0 | 0.05 Other | | 0.04722 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 53 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 : 1222354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222354 -17.811043 -17.811043 -10.101704 3.2102632 -1.5140697 -32.001306 -17.811043 0 1222400 -17.811796 -17.811796 1.0476084 0.99709469 -0.03640156 2.182132 -17.811796 0 1222500 -17.811833 -17.811833 0.060680278 0.14527224 -0.01687091 0.0536395 -17.811833 0 1222600 -17.811835 -17.811835 0.15230316 0.18540798 0.14190859 0.12959291 -17.811835 0 1222700 -17.811836 -17.811836 0.16411504 0.33653649 0.11617589 0.039632746 -17.811836 0 1222800 -17.81184 -17.81184 0.0001772327 0.0004048639 1.1668955e-05 0.00011516524 -17.81184 0 1222900 -17.81184 -17.81184 1.2645077e-06 8.7133138e-06 -2.3595013e-05 1.8675222e-05 -17.81184 0 1223000 -17.81184 -17.81184 2.2602555e-09 4.7352895e-08 6.5319612e-08 -1.0589174e-07 -17.81184 0 1223075 -17.81184 -17.81184 -5.1114984e-11 1.6060755e-11 -7.0613359e-11 -9.8792347e-11 -17.81184 0 Loop time of 1.47076 on 1 procs for 721 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8110431185 -17.8118395793 -17.8118395793 Force two-norm initial, final = 0.139179 8.84912e-12 Force max component initial, final = 0.1362 2.1116e-12 Final line search alpha, max atom move = 0.5 1.0558e-12 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3684 | 1.3684 | 1.3684 | 0.0 | 93.04 Neigh | 0.025201 | 0.025201 | 0.025201 | 0.0 | 1.71 Comm | 0.018986 | 0.018986 | 0.018986 | 0.0 | 1.29 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00073743 | 0.00073743 | 0.00073743 | 0.0 | 0.05 Other | | 0.05736 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 59 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223075 -17.82118 -17.82118 -12.653158 0.79163345 -2.543381 -36.207726 -17.82118 0 1223100 -17.822084 -17.822084 5.4021713 0.14808884 9.0980609 6.960364 -17.822084 0 1223200 -17.822165 -17.822165 0.31651705 0.12131749 0.043669515 0.78456414 -17.822165 0 1223300 -17.822189 -17.822189 -0.024580899 -0.26796956 0.11735448 0.076872385 -17.822189 0 1223400 -17.82219 -17.82219 0.0014271949 0.0019916438 0.01992751 -0.017637569 -17.82219 0 1223500 -17.82219 -17.82219 0.0019764471 -0.0056570122 0.0079910376 0.003595316 -17.82219 0 1223597 -17.82219 -17.82219 -0.00032404714 -0.00069635874 -0.00011986306 -0.00015591961 -17.82219 0 Loop time of 1.03425 on 1 procs for 522 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 = -17.8211800284 -17.8221896666 -17.8221896666 Force two-norm initial, final = 0.15683 3.38401e-06 Force max component initial, final = 0.154039 2.96083e-06 Final line search alpha, max atom move = 1 2.96083e-06 Iterations, force evaluations = 522 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95983 | 0.95983 | 0.95983 | 0.0 | 92.80 Neigh | 0.019998 | 0.019998 | 0.019998 | 0.0 | 1.93 Comm | 0.013646 | 0.013646 | 0.013646 | 0.0 | 1.32 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00052214 | 0.00052214 | 0.00052214 | 0.0 | 0.05 Other | | 0.04018 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 50 Dangerous builds = 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 : 1223597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223597 -17.83211 -17.83211 -12.445027 0.94740158 -1.9350788 -36.347404 -17.83211 0 1223600 -17.832171 -17.832171 3.7203466 -5.7356396 -1.8828067 18.779486 -17.832171 0 1223700 -17.833168 -17.833168 0.10719271 0.30887386 -0.12481646 0.13752072 -17.833168 0 1223800 -17.833173 -17.833173 0.19304346 0.29311774 0.12329594 0.1627167 -17.833173 0 1223900 -17.833173 -17.833173 -0.028155277 -0.042138711 0.0037437319 -0.046070853 -17.833173 0 1224000 -17.833174 -17.833174 0.062168662 0.058825308 0.080040237 0.047640443 -17.833174 0 1224100 -17.833174 -17.833174 0.0028256924 0.0049795314 0.0021196279 0.0013779179 -17.833174 0 1224200 -17.833174 -17.833174 0.00093840576 0.001940892 0.00016876346 0.00070556179 -17.833174 0 1224270 -17.833174 -17.833174 -0.00074790646 -0.0001287408 -0.0010547282 -0.0010602504 -17.833174 0 Loop time of 1.43847 on 1 procs for 673 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 = -17.8321097476 -17.8331736564 -17.8331736564 Force two-norm initial, final = 0.157388 6.68607e-06 Force max component initial, final = 0.154557 4.5086e-06 Final line search alpha, max atom move = 1 4.5086e-06 Iterations, force evaluations = 673 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.339 | 1.339 | 1.339 | 0.0 | 93.09 Neigh | 0.023975 | 0.023975 | 0.023975 | 0.0 | 1.67 Comm | 0.019147 | 0.019147 | 0.019147 | 0.0 | 1.33 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00067163 | 0.00067163 | 0.00067163 | 0.0 | 0.05 Other | | 0.05551 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 1224270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224270 -17.842934 -17.842934 -11.702988 1.3777493 -1.8032037 -34.683509 -17.842934 0 1224300 -17.843827 -17.843827 -0.17568623 0.27196502 -0.68111562 -0.11790807 -17.843827 0 1224400 -17.843898 -17.843898 0.76441024 0.85666396 0.80678885 0.62977792 -17.843898 0 1224500 -17.843911 -17.843911 -0.079104416 -0.16109685 0.012250318 -0.088466712 -17.843911 0 1224600 -17.843912 -17.843912 -0.063998647 -0.11165288 -0.15069907 0.070356012 -17.843912 0 1224700 -17.843914 -17.843914 0.0016006008 -0.0046478913 -0.003264944 0.012714638 -17.843914 0 1224800 -17.843914 -17.843914 0.001427502 0.0096819288 0.0028027018 -0.0082021247 -17.843914 0 1224900 -17.843914 -17.843914 0.0011502584 -0.0029078558 0.0020360664 0.0043225647 -17.843914 0 1225000 -17.843914 -17.843914 -0.0036505438 -0.0033532844 -0.008038797 0.00044045001 -17.843914 0 1225100 -17.843914 -17.843914 0.00083795645 -0.0040947004 -0.0017401716 0.0083487413 -17.843914 0 1225165 -17.843914 -17.843914 0.00015714167 0.00035931473 9.0211078e-05 2.1899196e-05 -17.843914 0 Loop time of 1.81935 on 1 procs for 895 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 = -17.8429341429 -17.8439140215 -17.8439140215 Force two-norm initial, final = 0.150229 2.0859e-06 Force max component initial, final = 0.147411 1.52628e-06 Final line search alpha, max atom move = 1 1.52628e-06 Iterations, force evaluations = 895 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.696 | 1.696 | 1.696 | 0.0 | 93.22 Neigh | 0.030343 | 0.030343 | 0.030343 | 0.0 | 1.67 Comm | 0.02355 | 0.02355 | 0.02355 | 0.0 | 1.29 Output | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.01 Modify | 0.00087643 | 0.00087643 | 0.00087643 | 0.0 | 0.05 Other | | 0.06836 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 70 Dangerous builds = 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 : 1225165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225165 -17.852424 -17.852424 -10.399375 -0.65562771 -1.1037733 -29.438725 -17.852424 0 1225200 -17.853062 -17.853062 0.75455534 1.9580266 1.1299205 -0.82428114 -17.853062 0 1225300 -17.853123 -17.853123 -0.50194641 -0.5211774 -1.287906 0.30324417 -17.853123 0 1225400 -17.853126 -17.853126 0.23547925 0.28616402 0.10434739 0.31592634 -17.853126 0 1225500 -17.853126 -17.853126 0.12102224 0.18004378 0.15802563 0.024997314 -17.853126 0 1225600 -17.853127 -17.853127 -0.0070417855 -0.027417708 0.040749817 -0.034457465 -17.853127 0 1225700 -17.853127 -17.853127 -0.0013527744 -0.00106162 -3.3455846e-05 -0.0029632473 -17.853127 0 1225800 -17.853127 -17.853127 -0.00055959117 -0.00042120564 -0.00071922165 -0.0005383462 -17.853127 0 1225871 -17.853127 -17.853127 -5.7762248e-08 4.5689401e-07 -3.2117053e-07 -3.0901022e-07 -17.853127 0 Loop time of 1.51812 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8524238144 -17.8531270934 -17.8531270934 Force two-norm initial, final = 0.127356 1.4979e-07 Force max component initial, final = 0.125065 2.86938e-08 Final line search alpha, max atom move = 0.5 1.43469e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4144 | 1.4144 | 1.4144 | 0.0 | 93.17 Neigh | 0.027131 | 0.027131 | 0.027131 | 0.0 | 1.79 Comm | 0.019104 | 0.019104 | 0.019104 | 0.0 | 1.26 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00070214 | 0.00070214 | 0.00070214 | 0.0 | 0.05 Other | | 0.05661 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 68 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225871 -17.858809 -17.858809 -7.0012862 -0.9494762 -0.86845295 -19.185929 -17.858809 0 1225900 -17.859072 -17.859072 0.13230649 0.11725743 0.040240957 0.23942108 -17.859072 0 1226000 -17.859094 -17.859094 0.131289 0.83166306 -0.25730174 -0.18049431 -17.859094 0 1226100 -17.859097 -17.859097 0.028661784 -0.21149197 0.28938058 0.0080967365 -17.859097 0 1226200 -17.859098 -17.859098 0.1373896 0.18453224 0.37350614 -0.14586957 -17.859098 0 1226300 -17.859102 -17.859102 -0.071067162 0.066834528 -0.14597144 -0.13406457 -17.859102 0 1226400 -17.859102 -17.859102 -0.032667391 -0.0028317059 -0.070191117 -0.024979349 -17.859102 0 1226500 -17.859102 -17.859102 -0.0085150716 -0.0016631629 -0.01857944 -0.0053026122 -17.859102 0 1226600 -17.859102 -17.859102 -0.00067558267 -0.00099519245 -0.00040846935 -0.00062308621 -17.859102 0 1226655 -17.859102 -17.859102 9.4145427e-05 0.00019562953 -1.2791111e-05 9.9597857e-05 -17.859102 0 Loop time of 1.63178 on 1 procs for 784 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 = -17.8588089696 -17.8591020086 -17.8591020086 Force two-norm initial, final = 0.0831047 1.78045e-06 Force max component initial, final = 0.0814784 8.30548e-07 Final line search alpha, max atom move = 1 8.30548e-07 Iterations, force evaluations = 784 1567 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5388 | 1.5388 | 1.5388 | 0.0 | 94.30 Neigh | 0.010643 | 0.010643 | 0.010643 | 0.0 | 0.65 Comm | 0.01954 | 0.01954 | 0.01954 | 0.0 | 1.20 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00082183 | 0.00082183 | 0.00082183 | 0.0 | 0.05 Other | | 0.06186 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1226655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226655 -17.860553 -17.860553 -1.3105507 -1.1918783 1.6726126 -4.4123865 -17.860553 0 1226700 -17.860568 -17.860568 -0.0067813596 -0.089813241 0.026249894 0.043219268 -17.860568 0 1226800 -17.860568 -17.860568 -0.0037183473 -0.025519211 0.0028152548 0.011548914 -17.860568 0 1226900 -17.860568 -17.860568 0.0027118714 0.0023068691 0.001065191 0.004763554 -17.860568 0 1227000 -17.860568 -17.860568 0.00029814304 -0.0029614568 -5.215007e-05 0.003908036 -17.860568 0 1227100 -17.860568 -17.860568 0.0003973887 0.00051292127 0.00031506629 0.00036417854 -17.860568 0 1227200 -17.860568 -17.860568 1.4098034e-05 8.5873874e-06 1.8341298e-05 1.5365416e-05 -17.860568 0 1227271 -17.860568 -17.860568 -1.5389308e-06 -1.4492702e-06 -4.1412108e-06 9.7368868e-07 -17.860568 0 Loop time of 1.24777 on 1 procs for 616 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 = -17.8605532434 -17.860568159 -17.860568159 Force two-norm initial, final = 0.0209669 1.92801e-08 Force max component initial, final = 0.0187341 1.75814e-08 Final line search alpha, max atom move = 1 1.75814e-08 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1806 | 1.1806 | 1.1806 | 0.0 | 94.61 Neigh | 0.0033419 | 0.0033419 | 0.0033419 | 0.0 | 0.27 Comm | 0.014461 | 0.014461 | 0.014461 | 0.0 | 1.16 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00065494 | 0.00065494 | 0.00065494 | 0.0 | 0.05 Other | | 0.04866 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1227271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227271 -17.857309 -17.857309 3.7820518 -3.1236859 3.0889733 11.380868 -17.857309 0 1227300 -17.857396 -17.857396 -0.016760962 -0.19075021 -0.71899801 0.85946533 -17.857396 0 1227400 -17.857403 -17.857403 -0.54552038 -0.53770051 -0.77015254 -0.3287081 -17.857403 0 1227500 -17.857405 -17.857405 -0.22191482 -0.088747807 -0.30857895 -0.2684177 -17.857405 0 1227600 -17.857405 -17.857405 -0.08578198 -0.01095376 -0.089490214 -0.15690197 -17.857405 0 1227700 -17.857406 -17.857406 0.013202034 -0.0085795748 0.0046212449 0.043564432 -17.857406 0 1227800 -17.857406 -17.857406 -0.00093903502 -0.00096638823 -0.00096643387 -0.00088428294 -17.857406 0 1227900 -17.857406 -17.857406 6.9820818e-06 9.7876917e-06 5.8362441e-06 5.3223098e-06 -17.857406 0 1227917 -17.857406 -17.857406 -5.1185511e-06 -1.030619e-05 1.4341834e-05 -1.9391298e-05 -17.857406 0 Loop time of 1.32109 on 1 procs for 646 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8573090994 -17.8574056091 -17.8574056091 Force two-norm initial, final = 0.0526165 1.16173e-07 Force max component initial, final = 0.0483187 8.23247e-08 Final line search alpha, max atom move = 1 8.23247e-08 Iterations, force evaluations = 646 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2465 | 1.2465 | 1.2465 | 0.0 | 94.36 Neigh | 0.007473 | 0.007473 | 0.007473 | 0.0 | 0.57 Comm | 0.015697 | 0.015697 | 0.015697 | 0.0 | 1.19 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.05 Other | | 0.05063 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1227917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227917 -17.850185 -17.850185 8.3828538 -3.8649748 4.2447216 24.768815 -17.850185 0 1228000 -17.850608 -17.850608 0.064366159 0.067505022 0.062919319 0.062674135 -17.850608 0 1228100 -17.850615 -17.850615 -0.00051495641 -0.0049179338 -0.0010986864 0.004471751 -17.850615 0 1228200 -17.850615 -17.850615 -0.00070830987 -0.0020440463 0.0014262106 -0.0015070939 -17.850615 0 1228300 -17.850615 -17.850615 -2.6257211e-05 -0.00018752206 -0.00055801886 0.00066676929 -17.850615 0 1228346 -17.850615 -17.850615 -8.9069811e-05 -0.00024088713 -7.9428769e-05 5.3106465e-05 -17.850615 0 Loop time of 0.930155 on 1 procs for 429 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 = -17.8501854491 -17.8506149783 -17.8506149783 Force two-norm initial, final = 0.109807 1.17573e-06 Force max component initial, final = 0.105171 1.02325e-06 Final line search alpha, max atom move = 1 1.02325e-06 Iterations, force evaluations = 429 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86536 | 0.86536 | 0.86536 | 0.0 | 93.03 Neigh | 0.016843 | 0.016843 | 0.016843 | 0.0 | 1.81 Comm | 0.0119 | 0.0119 | 0.0119 | 0.0 | 1.28 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.05 Other | | 0.03552 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1228346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228346 -17.84104 -17.84104 11.187683 -4.2840787 4.7862137 33.060915 -17.84104 0 1228400 -17.841728 -17.841728 -0.30173527 -1.8989865 0.20098964 0.79279106 -17.841728 0 1228500 -17.841772 -17.841772 0.13645747 0.16640771 0.25849805 -0.015533357 -17.841772 0 1228600 -17.841772 -17.841772 0.0088228868 -0.0039980997 0.11110682 -0.080640064 -17.841772 0 1228700 -17.841773 -17.841773 0.0082810761 0.012153809 0.0061869006 0.0065025183 -17.841773 0 1228800 -17.841773 -17.841773 -0.00073163744 -0.0011243874 -0.00094348808 -0.00012703684 -17.841773 0 1228879 -17.841773 -17.841773 0.00035868507 0.00036540726 0.0005761591 0.00013448884 -17.841773 0 Loop time of 1.13434 on 1 procs for 533 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8410396523 -17.8417725794 -17.8417725794 Force two-norm initial, final = 0.145486 3.2903e-06 Force max component initial, final = 0.140416 2.4477e-06 Final line search alpha, max atom move = 1 2.4477e-06 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0579 | 1.0579 | 1.0579 | 0.0 | 93.26 Neigh | 0.018 | 0.018 | 0.018 | 0.0 | 1.59 Comm | 0.014475 | 0.014475 | 0.014475 | 0.0 | 1.28 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.05 Other | | 0.04329 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1228879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228879 -17.831499 -17.831499 12.522514 -3.4595312 4.7766615 36.250413 -17.831499 0 1228900 -17.832242 -17.832242 -2.5916715 -1.1538364 -11.585926 4.9647474 -17.832242 0 1229000 -17.832352 -17.832352 -0.052169361 -0.10844444 -0.08182188 0.033758235 -17.832352 0 1229100 -17.832356 -17.832356 0.0081200398 0.017742077 0.01186017 -0.0052421279 -17.832356 0 1229200 -17.832356 -17.832356 0.03468666 0.069510928 0.033818893 0.0007301586 -17.832356 0 1229300 -17.832356 -17.832356 0.042126191 0.07300623 0.032876949 0.020495395 -17.832356 0 1229400 -17.832356 -17.832356 0.00061552208 0.0020693039 6.2657296e-06 -0.00022900339 -17.832356 0 1229462 -17.832356 -17.832356 0.00020474612 0.00016119138 0.00022024369 0.00023280328 -17.832356 0 Loop time of 1.19542 on 1 procs for 583 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 = -17.8314989936 -17.8323558726 -17.8323558726 Force two-norm initial, final = 0.158678 2.14019e-06 Force max component initial, final = 0.154016 9.89057e-07 Final line search alpha, max atom move = 1 9.89057e-07 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1201 | 1.1201 | 1.1201 | 0.0 | 93.70 Neigh | 0.0127 | 0.0127 | 0.0127 | 0.0 | 1.06 Comm | 0.015392 | 0.015392 | 0.015392 | 0.0 | 1.29 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.05 Other | | 0.04649 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 31 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1229462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229462 -17.822499 -17.822499 11.771547 -4.2558555 4.3755704 35.194925 -17.822499 0 1229500 -17.823251 -17.823251 -0.23807155 -0.21599488 -0.10381952 -0.39440024 -17.823251 0 1229600 -17.823296 -17.823296 0.003786164 -0.0035865486 0.020002276 -0.0050572355 -17.823296 0 1229700 -17.823296 -17.823296 -0.055902476 0.1138584 -0.13565022 -0.14591561 -17.823296 0 1229800 -17.823296 -17.823296 0.0033399073 0.0069750151 0.0029520708 9.2635913e-05 -17.823296 0 1229900 -17.823296 -17.823296 -0.0048967795 -0.002289605 -0.0014245544 -0.010976179 -17.823296 0 1230000 -17.823296 -17.823296 -0.0021591236 -0.0029962324 -0.0037387409 0.0002576025 -17.823296 0 1230100 -17.823296 -17.823296 0.00075078698 -5.6487078e-06 -0.00047076551 0.0027287752 -17.823296 0 1230200 -17.823296 -17.823296 0.0031557159 -0.00056536587 0.0068948247 0.0031376888 -17.823296 0 1230300 -17.823296 -17.823296 0.0002560623 0.00030864134 0.00078302206 -0.00032347652 -17.823296 0 1230400 -17.823296 -17.823296 0.00033673659 0.0004686178 6.3104546e-05 0.00047848742 -17.823296 0 1230500 -17.823296 -17.823296 0.0004280299 -0.00016262566 2.6745185e-05 0.0014199702 -17.823296 0 1230504 -17.823296 -17.823296 0.00029657988 0.00038387129 -4.5016123e-07 0.00050631852 -17.823296 0 Loop time of 2.12463 on 1 procs for 1042 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 = -17.8224992928 -17.8232962211 -17.8232962211 Force two-norm initial, final = 0.154322 2.85947e-06 Force max component initial, final = 0.14959 2.15194e-06 Final line search alpha, max atom move = 1 2.15194e-06 Iterations, force evaluations = 1042 2081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9974 | 1.9974 | 1.9974 | 0.0 | 94.01 Neigh | 0.017554 | 0.017554 | 0.017554 | 0.0 | 0.83 Comm | 0.026561 | 0.026561 | 0.026561 | 0.0 | 1.25 Output | 0.00022244 | 0.00022244 | 0.00022244 | 0.0 | 0.01 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.05 Other | | 0.08187 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1230504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230504 -17.814529 -17.814529 10.575506 -4.4489025 4.3773167 31.798104 -17.814529 0 1230600 -17.815175 -17.815175 0.12113401 0.39660511 -0.16147229 0.1282692 -17.815175 0 1230700 -17.815177 -17.815177 -0.0068982447 -0.0049814821 -0.012848623 -0.002864629 -17.815177 0 1230800 -17.815177 -17.815177 -0.0062286959 -0.00078467289 -0.019497254 0.0015958394 -17.815177 0 1230900 -17.815177 -17.815177 -0.0025279066 -0.0015862518 -0.0012134075 -0.0047840605 -17.815177 0 1231000 -17.815177 -17.815177 -0.00041712463 -0.0002611795 -0.00030744938 -0.00068274502 -17.815177 0 1231047 -17.815177 -17.815177 0.00039786861 0.00025330547 -9.355399e-05 0.0010338543 -17.815177 0 Loop time of 1.18099 on 1 procs for 543 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 = -17.8145293519 -17.8151774245 -17.8151774245 Force two-norm initial, final = 0.139984 5.02613e-06 Force max component initial, final = 0.135205 4.3958e-06 Final line search alpha, max atom move = 1 4.3958e-06 Iterations, force evaluations = 543 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1091 | 1.1091 | 1.1091 | 0.0 | 93.92 Neigh | 0.011799 | 0.011799 | 0.011799 | 0.0 | 1.00 Comm | 0.014358 | 0.014358 | 0.014358 | 0.0 | 1.22 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.05 Other | | 0.04504 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 27 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1231047 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231047 -17.807912 -17.807912 9.2771992 -2.8909526 3.5836037 27.138947 -17.807912 0 1231100 -17.808368 -17.808368 -0.21588164 0.087763907 -0.23405827 -0.50135056 -17.808368 0 1231200 -17.808384 -17.808384 -0.040094566 -0.089540818 0.040401132 -0.071144012 -17.808384 0 1231300 -17.808385 -17.808385 -0.047892753 0.011877815 -0.031725578 -0.1238305 -17.808385 0 1231400 -17.808385 -17.808385 0.015068958 0.27148882 -0.11844227 -0.10783968 -17.808385 0 1231500 -17.808385 -17.808385 0.0067268207 0.051904253 -0.024697273 -0.0070265183 -17.808385 0 1231600 -17.808385 -17.808385 0.010663984 0.0086933404 0.012035727 0.011262884 -17.808385 0 1231700 -17.808385 -17.808385 0.00029607687 0.0011832265 0.00048820162 -0.00078319746 -17.808385 0 1231768 -17.808385 -17.808385 -6.579641e-08 1.2817803e-05 1.0980631e-05 -2.3995824e-05 -17.808385 0 Loop time of 1.55586 on 1 procs for 721 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8079122082 -17.8083853503 -17.8083853503 Force two-norm initial, final = 0.118933 3.17065e-07 Force max component initial, final = 0.115435 1.02065e-07 Final line search alpha, max atom move = 0.5 5.10326e-08 Iterations, force evaluations = 721 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4589 | 1.4589 | 1.4589 | 0.0 | 93.77 Neigh | 0.018558 | 0.018558 | 0.018558 | 0.0 | 1.19 Comm | 0.019104 | 0.019104 | 0.019104 | 0.0 | 1.23 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.05 Other | | 0.05844 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1231768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231768 -17.8027 -17.8027 7.7989676 -2.0573964 2.8907615 22.563538 -17.8027 0 1231800 -17.802988 -17.802988 -0.049821027 -0.1063907 -0.10287255 0.059800171 -17.802988 0 1231900 -17.803015 -17.803015 -0.049716521 -0.2303608 0.0040037179 0.077207518 -17.803015 0 1232000 -17.803016 -17.803016 -0.018386082 0.0067143961 -0.086899502 0.025026859 -17.803016 0 1232100 -17.803016 -17.803016 -0.0024237346 -0.0014821815 -0.0030734316 -0.0027155906 -17.803016 0 1232200 -17.803016 -17.803016 2.331702e-05 -0.0018035519 0.00090007212 0.00097343084 -17.803016 0 1232300 -17.803016 -17.803016 1.989709e-05 -2.8488188e-05 3.6891435e-05 5.1288024e-05 -17.803016 0 1232322 -17.803016 -17.803016 3.8071186e-06 7.8801889e-06 1.1855224e-06 2.3556444e-06 -17.803016 0 Loop time of 1.11596 on 1 procs for 554 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 = -17.8027000419 -17.8030158052 -17.8030158052 Force two-norm initial, final = 0.0985956 3.67125e-08 Force max component initial, final = 0.0960044 3.35392e-08 Final line search alpha, max atom move = 1 3.35392e-08 Iterations, force evaluations = 554 1105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0447 | 1.0447 | 1.0447 | 0.0 | 93.62 Neigh | 0.014325 | 0.014325 | 0.014325 | 0.0 | 1.28 Comm | 0.013875 | 0.013875 | 0.013875 | 0.0 | 1.24 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.05 Other | | 0.04237 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 32 Dangerous builds = 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 : 1232322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232322 -17.798927 -17.798927 5.8768028 -1.8847934 2.7408468 16.774355 -17.798927 0 1232400 -17.799099 -17.799099 -0.037660506 -0.11638425 0.036560636 -0.033157906 -17.799099 0 1232500 -17.799102 -17.799102 -0.0011705524 0.0014054561 -0.0053975727 0.00048045933 -17.799102 0 1232600 -17.799102 -17.799102 0.0022212644 0.0036714931 0.0026355351 0.00035676502 -17.799102 0 1232700 -17.799102 -17.799102 0.0020347444 -0.0018410085 0.0018980827 0.0060471589 -17.799102 0 1232792 -17.799102 -17.799102 -0.0001765837 -0.00010773701 -0.00016055411 -0.00026145997 -17.799102 0 Loop time of 0.960541 on 1 procs for 470 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 = -17.7989273748 -17.7991018684 -17.7991018684 Force two-norm initial, final = 0.0737857 1.42528e-06 Force max component initial, final = 0.0713919 1.11278e-06 Final line search alpha, max atom move = 1 1.11278e-06 Iterations, force evaluations = 470 939 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90023 | 0.90023 | 0.90023 | 0.0 | 93.72 Neigh | 0.010631 | 0.010631 | 0.010631 | 0.0 | 1.11 Comm | 0.011827 | 0.011827 | 0.011827 | 0.0 | 1.23 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.05 Other | | 0.03729 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1232792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1232792 -17.796559 -17.796559 2.4734529 -1.7795391 0.41543978 8.7844582 -17.796559 0 1232800 -17.796599 -17.796599 -0.31043158 -0.47297122 -0.52832214 0.069998633 -17.796599 0 1232900 -17.796617 -17.796617 -0.009556246 0.026870335 -0.040839046 -0.014700026 -17.796617 0 1233000 -17.796617 -17.796617 -0.014705634 -0.039174136 0.06214579 -0.067088555 -17.796617 0 1233100 -17.796617 -17.796617 -0.0010957045 -0.0085755265 0.00053282794 0.0047555851 -17.796617 0 1233200 -17.796617 -17.796617 5.4765564e-05 -0.0048006239 0.004228465 0.0007364556 -17.796617 0 1233300 -17.796617 -17.796617 0.0015470679 0.0039942876 -0.0045388733 0.0051857892 -17.796617 0 1233400 -17.796617 -17.796617 -0.00042562297 0.0028521176 -0.0050282281 0.00089924163 -17.796617 0 1233500 -17.796617 -17.796617 2.0383997e-05 5.3691152e-05 0.0010063861 -0.00099892521 -17.796617 0 1233600 -17.796617 -17.796617 -0.00041904267 -0.00038252491 -0.00049214956 -0.00038245354 -17.796617 0 1233700 -17.796617 -17.796617 4.4837982e-05 3.6834475e-05 5.4086659e-05 4.3592812e-05 -17.796617 0 1233716 -17.796617 -17.796617 -1.9681356e-05 -1.3918074e-05 -2.8226496e-05 -1.6899498e-05 -17.796617 0 Loop time of 1.87115 on 1 procs for 924 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 = -17.7965593144 -17.7966173501 -17.7966173501 Force two-norm initial, final = 0.0388796 1.71599e-07 Force max component initial, final = 0.0373947 1.20169e-07 Final line search alpha, max atom move = 1 1.20169e-07 Iterations, force evaluations = 924 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7692 | 1.7692 | 1.7692 | 0.0 | 94.55 Neigh | 0.0053723 | 0.0053723 | 0.0053723 | 0.0 | 0.29 Comm | 0.02214 | 0.02214 | 0.02214 | 0.0 | 1.18 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.01 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.05 Other | | 0.07328 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1233716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233716 -17.795543 -17.795543 1.3761978 -0.5132735 0.41853896 4.223328 -17.795543 0 1233800 -17.795555 -17.795555 0.00070622247 4.1142448e-05 0.002806082 -0.00072855704 -17.795555 0 1233900 -17.795555 -17.795555 0.0010529179 0.0011392553 -0.0024052432 0.0044247416 -17.795555 0 1233983 -17.795555 -17.795555 -0.00085058299 -0.00034636387 -0.00093938969 -0.0012659954 -17.795555 0 Loop time of 0.529657 on 1 procs for 267 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7955432359 -17.7955553974 -17.7955553974 Force two-norm initial, final = 0.0184783 7.40292e-06 Force max component initial, final = 0.0179801 5.38976e-06 Final line search alpha, max atom move = 1 5.38976e-06 Iterations, force evaluations = 267 533 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49955 | 0.49955 | 0.49955 | 0.0 | 94.32 Neigh | 0.0029461 | 0.0029461 | 0.0029461 | 0.0 | 0.56 Comm | 0.0064802 | 0.0064802 | 0.0064802 | 0.0 | 1.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00026131 | 0.00026131 | 0.00026131 | 0.0 | 0.05 Other | | 0.02039 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1233983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233983 -17.795882 -17.795882 -0.42305543 0.198348 -0.15122956 -1.3162847 -17.795882 0 1234000 -17.795883 -17.795883 0.11381999 0.29764941 0.37057415 -0.3267636 -17.795883 0 1234100 -17.795883 -17.795883 0.016002896 0.014812462 0.0070199347 0.026176291 -17.795883 0 1234200 -17.795883 -17.795883 0.002014227 0.0024328768 0.0033015558 0.00030824844 -17.795883 0 1234300 -17.795883 -17.795883 -7.06295e-05 0.00045194797 0.00093738215 -0.0016012186 -17.795883 0 1234400 -17.795883 -17.795883 0.00055617541 0.00019651107 0.0013181211 0.00015389402 -17.795883 0 1234500 -17.795883 -17.795883 6.2816954e-05 0.00057399162 8.5007164e-07 -0.00038639083 -17.795883 0 1234600 -17.795883 -17.795883 -1.9734191e-05 3.3747607e-06 2.5256243e-05 -8.7833578e-05 -17.795883 0 1234692 -17.795883 -17.795883 -3.5885751e-09 -1.066045e-07 -9.8410539e-08 1.9424931e-07 -17.795883 0 Loop time of 1.4391 on 1 procs for 709 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.795882172 -17.7958833574 -17.7958833574 Force two-norm initial, final = 0.00578867 2.31975e-09 Force max component initial, final = 0.00560416 8.27028e-10 Final line search alpha, max atom move = 0.5 4.13514e-10 Iterations, force evaluations = 709 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3636 | 1.3636 | 1.3636 | 0.0 | 94.76 Neigh | 0.00084209 | 0.00084209 | 0.00084209 | 0.0 | 0.06 Comm | 0.017837 | 0.017837 | 0.017837 | 0.0 | 1.24 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00071359 | 0.00071359 | 0.00071359 | 0.0 | 0.05 Other | | 0.05596 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234692 -17.797571 -17.797571 -2.1728858 0.88455068 -0.70310397 -6.7001042 -17.797571 0 1234700 -17.797592 -17.797592 0.19691953 0.16538949 0.1270962 0.29827289 -17.797592 0 1234800 -17.797602 -17.797602 0.055908294 -0.016131922 0.1878251 -0.0039682916 -17.797602 0 1234900 -17.797603 -17.797603 0.013903734 -0.051387437 0.088014152 0.0050844857 -17.797603 0 1235000 -17.797603 -17.797603 -0.024714729 -0.057401385 -0.0013291277 -0.015413673 -17.797603 0 1235100 -17.797603 -17.797603 0.0094759227 0.026259684 0.0016810726 0.00048701116 -17.797603 0 1235200 -17.797603 -17.797603 0.0034001409 0.001178565 0.0063475995 0.0026742582 -17.797603 0 1235300 -17.797603 -17.797603 0.0047600963 0.00016621649 0.013592895 0.00052117789 -17.797603 0 1235400 -17.797603 -17.797603 1.0954705e-06 5.4360099e-05 6.3121016e-05 -0.0001141947 -17.797603 0 1235475 -17.797603 -17.797603 -5.1923121e-05 -0.00010316806 -5.8700602e-06 -4.6731244e-05 -17.797603 0 Loop time of 1.63487 on 1 procs for 783 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 = -17.7975709612 -17.7976025835 -17.7976025835 Force two-norm initial, final = 0.0293664 4.8514e-07 Force max component initial, final = 0.0285256 4.39195e-07 Final line search alpha, max atom move = 1 4.39195e-07 Iterations, force evaluations = 783 1563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5473 | 1.5473 | 1.5473 | 0.0 | 94.65 Neigh | 0.0043705 | 0.0043705 | 0.0043705 | 0.0 | 0.27 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 1.24 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.00080276 | 0.00080276 | 0.00080276 | 0.0 | 0.05 Other | | 0.06196 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1235475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235475 -17.800617 -17.800617 -3.8714983 1.5334002 -1.2460188 -11.901877 -17.800617 0 1235500 -17.800708 -17.800708 0.094569434 -0.60449001 0.61203924 0.27615907 -17.800708 0 1235600 -17.800719 -17.800719 -0.0057820554 -0.032014208 -0.098633954 0.113302 -17.800719 0 1235700 -17.800719 -17.800719 0.027466008 0.029772017 0.050499084 0.0021269219 -17.800719 0 1235800 -17.800719 -17.800719 -0.0019812418 0.0036723499 -0.0029646825 -0.0066513929 -17.800719 0 1235900 -17.800719 -17.800719 0.0011817492 -0.0042931154 -0.00067731991 0.0085156828 -17.800719 0 1236000 -17.800719 -17.800719 -0.0082271051 -0.0086388611 -0.0015682287 -0.014474226 -17.800719 0 1236100 -17.800719 -17.800719 0.0040926785 0.003488914 0.0059334864 0.0028556351 -17.800719 0 1236172 -17.800719 -17.800719 2.5207543e-05 0.00012836771 4.7358742e-05 -0.00010010382 -17.800719 0 Loop time of 1.42311 on 1 procs for 697 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 = -17.8006173665 -17.8007191821 -17.8007191821 Force two-norm initial, final = 0.0521437 7.34285e-07 Force max component initial, final = 0.0506678 5.46384e-07 Final line search alpha, max atom move = 1 5.46384e-07 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3439 | 1.3439 | 1.3439 | 0.0 | 94.43 Neigh | 0.0064743 | 0.0064743 | 0.0064743 | 0.0 | 0.45 Comm | 0.017801 | 0.017801 | 0.017801 | 0.0 | 1.25 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.05 Other | | 0.05417 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1236172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236172 -17.805026 -17.805026 -5.5048812 2.1346998 -1.7828966 -16.866447 -17.805026 0 1236200 -17.805215 -17.805215 -0.4435439 0.31085965 -1.0856089 -0.55588246 -17.805215 0 1236300 -17.805234 -17.805234 -0.63887886 -0.62939017 -0.82470717 -0.46253926 -17.805234 0 1236400 -17.805234 -17.805234 0.071501891 0.041384331 0.095840946 0.077280396 -17.805234 0 1236500 -17.805235 -17.805235 0.020219045 0.06024375 0.016154138 -0.015740754 -17.805235 0 1236600 -17.805235 -17.805235 0.0057879805 0.00079664986 0.0082876791 0.0082796125 -17.805235 0 1236700 -17.805235 -17.805235 -9.9210797e-05 -0.00013699825 -7.2417045e-05 -8.8217099e-05 -17.805235 0 1236729 -17.805235 -17.805235 -3.8303368e-06 2.8839822e-07 -7.6711623e-07 -1.1012292e-05 -17.805235 0 Loop time of 1.16263 on 1 procs for 557 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 = -17.8050262773 -17.8052350446 -17.8052350446 Force two-norm initial, final = 0.0738795 1.0303e-07 Force max component initial, final = 0.0717916 4.6874e-08 Final line search alpha, max atom move = 1 4.6874e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0915 | 1.0915 | 1.0915 | 0.0 | 93.88 Neigh | 0.010736 | 0.010736 | 0.010736 | 0.0 | 0.92 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 1.28 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00053644 | 0.00053644 | 0.00053644 | 0.0 | 0.05 Other | | 0.0448 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1236729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236729 -17.810817 -17.810817 -6.3085327 3.597722 -2.0936698 -20.42965 -17.810817 0 1236800 -17.811135 -17.811135 -0.12243278 -0.17482149 -0.27561192 0.083135078 -17.811135 0 1236900 -17.811145 -17.811145 0.28785205 0.20321365 0.28343532 0.37690718 -17.811145 0 1237000 -17.811145 -17.811145 0.048069901 0.069611608 -0.0076951313 0.082293227 -17.811145 0 1237100 -17.811146 -17.811146 -0.0029613749 0.019412102 0.019590727 -0.047886954 -17.811146 0 1237200 -17.811146 -17.811146 0.021719218 0.057806373 0.054780073 -0.047428791 -17.811146 0 1237300 -17.811146 -17.811146 0.0048994714 0.0082246444 0.0072738134 -0.00080004372 -17.811146 0 1237400 -17.811146 -17.811146 0.00015777735 0.00018605571 0.00016520894 0.00012206739 -17.811146 0 1237500 -17.811146 -17.811146 2.2124203e-05 0.0001098539 -0.00020057586 0.00015709456 -17.811146 0 1237600 -17.811146 -17.811146 -2.660168e-05 -4.2700791e-05 -2.8443513e-05 -8.6607363e-06 -17.811146 0 1237631 -17.811146 -17.811146 4.3113029e-06 -3.3401952e-06 3.0014677e-05 -1.3740573e-05 -17.811146 0 Loop time of 1.87853 on 1 procs for 902 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 = -17.8108166925 -17.8111455685 -17.8111455685 Force two-norm initial, final = 0.0901923 1.42691e-07 Force max component initial, final = 0.0869394 1.277e-07 Final line search alpha, max atom move = 1 1.277e-07 Iterations, force evaluations = 902 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7666 | 1.7666 | 1.7666 | 0.0 | 94.04 Neigh | 0.014028 | 0.014028 | 0.014028 | 0.0 | 0.75 Comm | 0.023964 | 0.023964 | 0.023964 | 0.0 | 1.28 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.00091982 | 0.00091982 | 0.00091982 | 0.0 | 0.05 Other | | 0.07283 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 36 Dangerous builds = 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 : 1237631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237631 -17.817945 -17.817945 -8.457953 3.3153528 -3.1017642 -25.587447 -17.817945 0 1237700 -17.818444 -17.818444 0.35485818 0.61994161 0.094914904 0.34971803 -17.818444 0 1237800 -17.818464 -17.818464 0.066603053 -0.0017104911 0.37140392 -0.16988427 -17.818464 0 1237900 -17.818465 -17.818465 0.030140729 0.085932036 -0.088030633 0.092520785 -17.818465 0 1238000 -17.818465 -17.818465 0.013723042 0.0030926173 0.0087706109 0.029305898 -17.818465 0 1238100 -17.818465 -17.818465 0.0096014156 0.019118862 0.0028916409 0.0067937441 -17.818465 0 1238200 -17.818465 -17.818465 -0.00059113074 0.00033561304 -0.0019875679 -0.00012143741 -17.818465 0 1238268 -17.818465 -17.818465 0.00013959799 -3.9960735e-05 0.0001558816 0.00030287311 -17.818465 0 Loop time of 1.33072 on 1 procs for 637 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 = -17.8179453607 -17.8184649652 -17.8184649652 Force two-norm initial, final = 0.112292 1.46099e-06 Force max component initial, final = 0.108861 1.28856e-06 Final line search alpha, max atom move = 1 1.28856e-06 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2425 | 1.2425 | 1.2425 | 0.0 | 93.37 Neigh | 0.019184 | 0.019184 | 0.019184 | 0.0 | 1.44 Comm | 0.017445 | 0.017445 | 0.017445 | 0.0 | 1.31 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.05 Other | | 0.05082 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1238268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238268 -17.82631 -17.82631 -9.6224976 3.4437596 -3.4171767 -28.894076 -17.82631 0 1238300 -17.82691 -17.82691 -2.080104 -6.1252156 10.529799 -10.644895 -17.82691 0 1238400 -17.826982 -17.826982 0.57614143 0.15841481 0.71046177 0.85954769 -17.826982 0 1238500 -17.826983 -17.826983 0.045328901 0.0034944325 0.083384264 0.049108007 -17.826983 0 1238600 -17.826983 -17.826983 -0.0036020315 0.00062754887 -0.008401734 -0.0030319094 -17.826983 0 1238700 -17.826983 -17.826983 -0.0086413667 -0.0091104423 -0.026689904 0.0098762463 -17.826983 0 1238800 -17.826983 -17.826983 -0.00012936417 -0.00088233294 0.00041773938 7.6501056e-05 -17.826983 0 1238900 -17.826983 -17.826983 -2.540125e-05 -8.3756576e-05 -3.6314975e-05 4.3867801e-05 -17.826983 0 1238954 -17.826983 -17.826983 4.0017337e-06 2.8114761e-06 7.8570164e-06 1.3367086e-06 -17.826983 0 Loop time of 1.43466 on 1 procs for 686 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 = -17.8263102922 -17.8269834814 -17.8269834814 Force two-norm initial, final = 0.1266 3.67976e-08 Force max component initial, final = 0.122884 3.34036e-08 Final line search alpha, max atom move = 1 3.34036e-08 Iterations, force evaluations = 686 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3357 | 1.3357 | 1.3357 | 0.0 | 93.10 Neigh | 0.024043 | 0.024043 | 0.024043 | 0.0 | 1.68 Comm | 0.018424 | 0.018424 | 0.018424 | 0.0 | 1.28 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.05 Other | | 0.05568 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1238954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238954 -17.835538 -17.835538 -10.32263 3.64798 -3.8153841 -30.800487 -17.835538 0 1239000 -17.836249 -17.836249 0.19710287 0.25520932 0.25567771 0.080421585 -17.836249 0 1239100 -17.836285 -17.836285 0.23692256 0.32348859 0.45316232 -0.065883226 -17.836285 0 1239200 -17.836288 -17.836288 -0.008564666 0.23734449 -0.072453663 -0.19058482 -17.836288 0 1239300 -17.836288 -17.836288 -0.20808621 -0.12601816 -0.0084918357 -0.48974862 -17.836288 0 1239400 -17.83629 -17.83629 0.004322093 0.0013444191 0.0028785589 0.008743301 -17.83629 0 1239500 -17.83629 -17.83629 0.023037133 0.023577377 0.037715565 0.0078184558 -17.83629 0 1239600 -17.83629 -17.83629 0.011766797 0.010689325 0.033469953 -0.0088588869 -17.83629 0 1239700 -17.83629 -17.83629 0.0016592482 0.0010073849 0.00092626025 0.0030440994 -17.83629 0 1239724 -17.83629 -17.83629 0.00028932271 9.6410108e-05 9.3606184e-05 0.00067795184 -17.83629 0 Loop time of 1.55593 on 1 procs for 770 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 = -17.8355382219 -17.8362900958 -17.8362900958 Force two-norm initial, final = 0.135013 3.84501e-06 Force max component initial, final = 0.13094 2.88228e-06 Final line search alpha, max atom move = 1 2.88228e-06 Iterations, force evaluations = 770 1539 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4554 | 1.4554 | 1.4554 | 0.0 | 93.54 Neigh | 0.019576 | 0.019576 | 0.019576 | 0.0 | 1.26 Comm | 0.019715 | 0.019715 | 0.019715 | 0.0 | 1.27 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.05 Other | | 0.06031 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1239724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239724 -17.844831 -17.844831 -10.556192 2.71143 -4.0346542 -30.345352 -17.844831 0 1239800 -17.845545 -17.845545 0.13890432 0.23047682 0.59202075 -0.40578461 -17.845545 0 1239900 -17.845571 -17.845571 -0.21588947 -0.26522761 -0.10637801 -0.27606277 -17.845571 0 1240000 -17.845571 -17.845571 -0.00018528995 -7.3176924e-05 -0.00050150191 1.8808976e-05 -17.845571 0 1240100 -17.845571 -17.845571 -0.00029850436 4.9181186e-05 -0.00047058409 -0.00047411019 -17.845571 0 1240200 -17.845571 -17.845571 -1.8016885e-05 -6.1244717e-05 -3.4401525e-05 4.1595587e-05 -17.845571 0 1240300 -17.845571 -17.845571 -1.3448333e-07 7.6163184e-06 -2.4131949e-06 -5.6065735e-06 -17.845571 0 1240317 -17.845571 -17.845571 1.4086461e-07 -6.6212312e-06 1.4382368e-06 5.6055882e-06 -17.845571 0 Loop time of 1.20815 on 1 procs for 593 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 = -17.8448308302 -17.8455713455 -17.8455713455 Force two-norm initial, final = 0.132785 3.88183e-08 Force max component initial, final = 0.128955 2.81232e-08 Final line search alpha, max atom move = 1 2.81232e-08 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1237 | 1.1237 | 1.1237 | 0.0 | 93.01 Neigh | 0.021669 | 0.021669 | 0.021669 | 0.0 | 1.79 Comm | 0.01598 | 0.01598 | 0.01598 | 0.0 | 1.32 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00060844 | 0.00060844 | 0.00060844 | 0.0 | 0.05 Other | | 0.04604 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1240317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240317 -17.853063 -17.853063 -8.8278706 3.5440978 -3.931094 -26.096615 -17.853063 0 1240400 -17.853602 -17.853602 0.25937667 0.17300184 -0.091249067 0.69637724 -17.853602 0 1240500 -17.853614 -17.853614 -0.059810685 -0.11888386 -0.033863816 -0.026684383 -17.853614 0 1240600 -17.853614 -17.853614 -0.039609279 -0.081455531 -0.043432268 0.0060599635 -17.853614 0 1240700 -17.853614 -17.853614 -0.047098373 -0.17645971 0.028087825 0.007076769 -17.853614 0 1240800 -17.853614 -17.853614 -0.011168316 0.0050374697 -0.011398396 -0.02714402 -17.853614 0 1240900 -17.853614 -17.853614 0.0057278987 0.0085144684 -4.5528075e-05 0.0087147558 -17.853614 0 1241000 -17.853614 -17.853614 0.019118557 0.0051233991 0.021366871 0.030865402 -17.853614 0 1241100 -17.853614 -17.853614 -0.00028317043 -0.00030263823 -0.00029927576 -0.00024759729 -17.853614 0 1241107 -17.853614 -17.853614 4.4575993e-05 6.094585e-05 5.9294387e-05 1.3487743e-05 -17.853614 0 Loop time of 1.6488 on 1 procs for 790 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 = -17.8530628916 -17.8536143149 -17.8536143149 Force two-norm initial, final = 0.115024 2.09529e-06 Force max component initial, final = 0.110858 4.25823e-07 Final line search alpha, max atom move = 1 4.25823e-07 Iterations, force evaluations = 790 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5497 | 1.5497 | 1.5497 | 0.0 | 93.99 Neigh | 0.015186 | 0.015186 | 0.015186 | 0.0 | 0.92 Comm | 0.01995 | 0.01995 | 0.01995 | 0.0 | 1.21 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.01 Modify | 0.0008049 | 0.0008049 | 0.0008049 | 0.0 | 0.05 Other | | 0.06304 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 34 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241107 -17.858644 -17.858644 -5.8523037 3.3774854 -3.5871589 -17.347238 -17.858644 0 1241200 -17.85888 -17.85888 -0.896356 -1.3035804 -0.39164562 -0.99384203 -17.85888 0 1241300 -17.858885 -17.858885 0.00023677941 -0.046716664 0.042657784 0.0047692179 -17.858885 0 1241400 -17.858885 -17.858885 0.0030435415 0.039095954 -0.047673216 0.017707886 -17.858885 0 1241500 -17.858886 -17.858886 0.024014192 0.008093203 0.03243138 0.031517993 -17.858886 0 1241600 -17.858886 -17.858886 -0.0012348869 -0.001981055 -0.0011158396 -0.00060776621 -17.858886 0 1241700 -17.858886 -17.858886 0.0017579483 0.00209553 -0.0026050307 0.0057833456 -17.858886 0 1241800 -17.858886 -17.858886 0.0026759849 0.0033044521 0.001982703 0.0027407995 -17.858886 0 1241900 -17.858886 -17.858886 7.2283668e-05 0.0020955308 -0.0011841356 -0.00069454425 -17.858886 0 1242000 -17.858886 -17.858886 0.0014992643 0.0013651976 0.0020954543 0.0010371412 -17.858886 0 1242100 -17.858886 -17.858886 8.4365002e-05 -3.5330406e-05 0.00010314532 0.00018528009 -17.858886 0 1242179 -17.858886 -17.858886 -4.7687659e-07 6.2087968e-06 8.6341041e-07 -8.502837e-06 -17.858886 0 Loop time of 2.13635 on 1 procs for 1072 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.858643816 -17.8588855276 -17.8588855276 Force two-norm initial, final = 0.0778511 1.16771e-07 Force max component initial, final = 0.0736677 3.61105e-08 Final line search alpha, max atom move = 0.5 1.80553e-08 Iterations, force evaluations = 1072 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0156 | 2.0156 | 2.0156 | 0.0 | 94.35 Neigh | 0.011744 | 0.011744 | 0.011744 | 0.0 | 0.55 Comm | 0.025625 | 0.025625 | 0.025625 | 0.0 | 1.20 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0010333 | 0.0010333 | 0.0010333 | 0.0 | 0.05 Other | | 0.08213 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1242179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242179 -17.860061 -17.860061 -1.6277725 1.568697 -2.4171887 -4.034826 -17.860061 0 1242200 -17.860073 -17.860073 -0.14959386 -0.6000388 0.98923341 -0.83797618 -17.860073 0 1242300 -17.860074 -17.860074 -0.035784602 -0.10214126 -0.044052089 0.038839544 -17.860074 0 1242400 -17.860074 -17.860074 -0.0050334593 -0.021167194 0.0084960772 -0.0024292608 -17.860074 0 1242500 -17.860074 -17.860074 -0.0050536308 -0.0096211177 0.0043677785 -0.0099075531 -17.860074 0 1242598 -17.860074 -17.860074 -2.4482653e-05 0.00017487898 -8.8808187e-05 -0.00015951875 -17.860074 0 Loop time of 0.835034 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 = -17.8600614267 -17.8600742291 -17.8600742291 Force two-norm initial, final = 0.0212972 1.09098e-06 Force max component initial, final = 0.0171311 7.42425e-07 Final line search alpha, max atom move = 1 7.42425e-07 Iterations, force evaluations = 419 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79008 | 0.79008 | 0.79008 | 0.0 | 94.62 Neigh | 0.0023503 | 0.0023503 | 0.0023503 | 0.0 | 0.28 Comm | 0.0098877 | 0.0098877 | 0.0098877 | 0.0 | 1.18 Output | 6.8665e-05 | 6.8665e-05 | 6.8665e-05 | 0.0 | 0.01 Modify | 0.00042582 | 0.00042582 | 0.00042582 | 0.0 | 0.05 Other | | 0.03222 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1242598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242598 -17.856425 -17.856425 4.347591 1.4615186 -0.84546598 12.42672 -17.856425 0 1242600 -17.85643 -17.85643 -0.24776083 0.3105307 0.44596893 -1.4997821 -17.85643 0 1242700 -17.856538 -17.856538 0.056602142 0.011174571 -0.38147953 0.54011138 -17.856538 0 1242800 -17.85654 -17.85654 -0.14872052 -0.028545056 -0.04934689 -0.36826961 -17.85654 0 1242900 -17.85654 -17.85654 0.050997694 0.017556162 0.010962013 0.12447491 -17.85654 0 1243000 -17.85654 -17.85654 -0.010659683 0.016240136 -0.03296124 -0.015257944 -17.85654 0 1243100 -17.85654 -17.85654 0.0054956599 0.0123161 -0.0010933609 0.0052642405 -17.85654 0 1243200 -17.85654 -17.85654 -0.002918658 -0.0010400996 -0.0081543712 0.00043849669 -17.85654 0 1243300 -17.85654 -17.85654 -0.00010382675 -0.00015550424 -0.00038722338 0.00023124736 -17.85654 0 1243400 -17.85654 -17.85654 -3.878874e-05 0.00013968277 -0.00022656357 -2.9485417e-05 -17.85654 0 1243429 -17.85654 -17.85654 0.00010520937 -0.00026487483 0.00054636401 3.4138937e-05 -17.85654 0 Loop time of 1.67021 on 1 procs for 831 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 = -17.8564246101 -17.8565400599 -17.8565400599 Force two-norm initial, final = 0.0541997 3.24507e-06 Force max component initial, final = 0.0527589 2.31997e-06 Final line search alpha, max atom move = 1 2.31997e-06 Iterations, force evaluations = 831 1659 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5748 | 1.5748 | 1.5748 | 0.0 | 94.29 Neigh | 0.0095458 | 0.0095458 | 0.0095458 | 0.0 | 0.57 Comm | 0.02038 | 0.02038 | 0.02038 | 0.0 | 1.22 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00083137 | 0.00083137 | 0.00083137 | 0.0 | 0.05 Other | | 0.06447 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1243429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243429 -17.848459 -17.848459 9.8641633 1.1806982 0.69272486 27.719067 -17.848459 0 1243500 -17.848974 -17.848974 0.69507923 0.70940384 1.2030315 0.17280233 -17.848974 0 1243600 -17.848991 -17.848991 -0.0042055496 0.051308796 0.0034961515 -0.067421596 -17.848991 0 1243700 -17.848991 -17.848991 -0.0094058678 0.0059868049 -0.043175215 0.0089708065 -17.848991 0 1243800 -17.848991 -17.848991 0.0051211615 -0.0036906085 -0.020042621 0.039096714 -17.848991 0 1243900 -17.848991 -17.848991 0.0048588948 0.0028711249 0.0085859833 0.0031195762 -17.848991 0 1244000 -17.848991 -17.848991 0.0012398732 -0.0051269351 0.0033900122 0.0054565427 -17.848991 0 1244100 -17.848991 -17.848991 0.00018446903 -0.00035863594 -0.00046409501 0.001376138 -17.848991 0 1244188 -17.848991 -17.848991 4.1330501e-05 0.00012435522 9.186524e-05 -9.2228957e-05 -17.848991 0 Loop time of 1.50106 on 1 procs for 759 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 = -17.8484586059 -17.8489908305 -17.8489908305 Force two-norm initial, final = 0.119965 1.27365e-06 Force max component initial, final = 0.117701 5.28238e-07 Final line search alpha, max atom move = 1 5.28238e-07 Iterations, force evaluations = 759 1517 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4084 | 1.4084 | 1.4084 | 0.0 | 93.83 Neigh | 0.016325 | 0.016325 | 0.016325 | 0.0 | 1.09 Comm | 0.018494 | 0.018494 | 0.018494 | 0.0 | 1.23 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.01 Modify | 0.00074458 | 0.00074458 | 0.00074458 | 0.0 | 0.05 Other | | 0.0569 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 1244188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244188 -17.838015 -17.838015 12.940256 -0.98144909 1.6814538 38.120762 -17.838015 0 1244200 -17.838782 -17.838782 -10.213531 -10.479422 -9.6644059 -10.496766 -17.838782 0 1244300 -17.838973 -17.838973 1.1401566 0.59147799 1.5248949 1.3040969 -17.838973 0 1244400 -17.838975 -17.838975 0.018225756 -0.025478087 -0.0086457174 0.088801072 -17.838975 0 1244500 -17.838975 -17.838975 -0.030047177 -0.036548339 -0.028136963 -0.02545623 -17.838975 0 1244600 -17.838975 -17.838975 -0.0035429065 -0.0014373512 -0.0087923338 -0.0003990344 -17.838975 0 1244654 -17.838976 -17.838976 -2.8116917e-05 -0.00015461048 -0.00018878832 0.00025904804 -17.838976 0 Loop time of 1.00709 on 1 procs for 466 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8380151612 -17.8389755035 -17.8389755035 Force two-norm initial, final = 0.164989 1.75489e-06 Force max component initial, final = 0.161917 1.10022e-06 Final line search alpha, max atom move = 1 1.10022e-06 Iterations, force evaluations = 466 929 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93377 | 0.93377 | 0.93377 | 0.0 | 92.72 Neigh | 0.020743 | 0.020743 | 0.020743 | 0.0 | 2.06 Comm | 0.013118 | 0.013118 | 0.013118 | 0.0 | 1.30 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00046754 | 0.00046754 | 0.00046754 | 0.0 | 0.05 Other | | 0.03891 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 50 Dangerous builds = 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 : 1244654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244654 -17.826798 -17.826798 14.452279 -1.9835941 2.2743746 43.066058 -17.826798 0 1244700 -17.827925 -17.827925 0.044822901 0.30909617 -0.24902241 0.074394937 -17.827925 0 1244800 -17.827986 -17.827986 0.37331744 0.098312399 0.58101496 0.44062497 -17.827986 0 1244900 -17.827987 -17.827987 -0.028419377 0.043318979 0.04497476 -0.17355187 -17.827987 0 1245000 -17.827987 -17.827987 0.0033665387 0.0028162453 0.0021239724 0.0051593984 -17.827987 0 1245100 -17.827987 -17.827987 7.3559694e-05 -0.00072120635 -0.00043759752 0.0013794829 -17.827987 0 1245154 -17.827987 -17.827987 -1.2746119e-05 -4.1912875e-06 1.1301141e-05 -4.534821e-05 -17.827987 0 Loop time of 0.993374 on 1 procs for 500 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 = -17.826798116 -17.8279867157 -17.8279867157 Force two-norm initial, final = 0.186594 3.18923e-07 Force max component initial, final = 0.182995 1.92682e-07 Final line search alpha, max atom move = 1 1.92682e-07 Iterations, force evaluations = 500 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9157 | 0.9157 | 0.9157 | 0.0 | 92.18 Neigh | 0.025865 | 0.025865 | 0.025865 | 0.0 | 2.60 Comm | 0.013738 | 0.013738 | 0.013738 | 0.0 | 1.38 Output | 9.0837e-05 | 9.0837e-05 | 9.0837e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.05 Other | | 0.03752 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 1245154 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245154 -17.816076 -17.816076 14.69359 -1.7116771 2.4418238 43.350624 -17.816076 0 1245200 -17.817194 -17.817194 -0.17292697 -0.17370104 0.077248324 -0.4223282 -17.817194 0 1245300 -17.817255 -17.817255 -0.084421684 0.12088869 -0.25038143 -0.12377232 -17.817255 0 1245400 -17.817256 -17.817256 -0.010953318 -0.013705514 -0.01349652 -0.0056579191 -17.817256 0 1245500 -17.817256 -17.817256 -0.00016538479 9.4735141e-05 -0.00053865691 -5.2232611e-05 -17.817256 0 1245600 -17.817256 -17.817256 -7.7637039e-05 -0.00013585975 0.00012177205 -0.00021882342 -17.817256 0 1245700 -17.817256 -17.817256 -1.1547794e-05 -2.5866591e-05 -1.1781989e-05 3.0051984e-06 -17.817256 0 1245705 -17.817256 -17.817256 -1.7680667e-05 -1.6100639e-05 -3.0858127e-05 -6.0832362e-06 -17.817256 0 Loop time of 1.13402 on 1 procs for 551 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 = -17.8160758799 -17.8172557008 -17.8172557008 Force two-norm initial, final = 0.187817 1.55035e-07 Force max component initial, final = 0.184292 1.3124e-07 Final line search alpha, max atom move = 1 1.3124e-07 Iterations, force evaluations = 551 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0544 | 1.0544 | 1.0544 | 0.0 | 92.98 Neigh | 0.019869 | 0.019869 | 0.019869 | 0.0 | 1.75 Comm | 0.015155 | 0.015155 | 0.015155 | 0.0 | 1.34 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00056767 | 0.00056767 | 0.00056767 | 0.0 | 0.05 Other | | 0.04396 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1245705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245705 -17.822126 -17.822126 -6.7107361 -1.3482944 0.11991014 -18.903824 -17.822126 0 1245800 -17.822377 -17.822377 0.082524668 0.065650668 0.13591995 0.046003382 -17.822377 0 1245900 -17.822378 -17.822378 -0.05336894 -0.15191832 0.064327586 -0.072516092 -17.822378 0 1246000 -17.822379 -17.822379 -0.086296284 -0.066275019 -0.12329689 -0.069316946 -17.822379 0 1246100 -17.822379 -17.822379 0.0094387899 0.030199461 0.022616891 -0.024499982 -17.822379 0 1246200 -17.822379 -17.822379 0.0069993774 0.0061422079 -0.0030394252 0.01789535 -17.822379 0 1246300 -17.822379 -17.822379 0.00020455381 -0.0035764839 -0.0049337199 0.0091238653 -17.822379 0 1246400 -17.822379 -17.822379 -0.003476756 -0.0096490169 -0.0047047229 0.003923472 -17.822379 0 1246500 -17.822379 -17.822379 -0.003436664 -0.0034662234 -0.0036876141 -0.0031561544 -17.822379 0 1246600 -17.822379 -17.822379 -0.00043228206 0.0020181859 0.0016515835 -0.0049666156 -17.822379 0 1246630 -17.822379 -17.822379 -0.00057587254 -0.0011590274 3.9244186e-05 -0.00060783436 -17.822379 0 Loop time of 1.9265 on 1 procs for 925 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 = -17.8221263095 -17.8223790212 -17.8223790212 Force two-norm initial, final = 0.0818114 5.78563e-06 Force max component initial, final = 0.0804024 4.92841e-06 Final line search alpha, max atom move = 1 4.92841e-06 Iterations, force evaluations = 925 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8134 | 1.8134 | 1.8134 | 0.0 | 94.13 Neigh | 0.014213 | 0.014213 | 0.014213 | 0.0 | 0.74 Comm | 0.023959 | 0.023959 | 0.023959 | 0.0 | 1.24 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.05 Other | | 0.07387 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1246630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246630 -17.811592 -17.811592 13.026452 -3.320836 2.8957099 39.504481 -17.811592 0 1246700 -17.812575 -17.812575 -0.25614354 3.3051852 -3.3633953 -0.71022053 -17.812575 0 1246800 -17.812596 -17.812596 0.089947558 0.48245758 -0.14503544 -0.067579468 -17.812596 0 1246900 -17.812599 -17.812599 -0.017760272 0.039427195 -0.26086181 0.1681538 -17.812599 0 1247000 -17.812601 -17.812601 -0.045397897 0.10026337 -0.10654219 -0.12991487 -17.812601 0 1247100 -17.812602 -17.812602 -0.015453174 -0.0061055341 -0.023936991 -0.016316997 -17.812602 0 1247200 -17.812602 -17.812602 -0.026935149 -0.0297489 -0.01270573 -0.038350818 -17.812602 0 1247300 -17.812602 -17.812602 -0.008487572 -0.013210698 -0.0021320027 -0.010120015 -17.812602 0 1247400 -17.812602 -17.812602 -7.820574e-05 -3.2599111e-05 -2.4357349e-05 -0.00017766076 -17.812602 0 1247500 -17.812602 -17.812602 -0.00023452034 -0.00017338249 -0.00014466489 -0.00038551363 -17.812602 0 1247513 -17.812602 -17.812602 9.9852632e-06 3.0097087e-05 1.9273239e-05 -1.9414537e-05 -17.812602 0 Loop time of 1.7977 on 1 procs for 883 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 = -17.8115920091 -17.8126017901 -17.8126017901 Force two-norm initial, final = 0.171787 3.06039e-07 Force max component initial, final = 0.16798 1.28051e-07 Final line search alpha, max atom move = 1 1.28051e-07 Iterations, force evaluations = 883 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6854 | 1.6854 | 1.6854 | 0.0 | 93.76 Neigh | 0.020251 | 0.020251 | 0.020251 | 0.0 | 1.13 Comm | 0.022711 | 0.022711 | 0.022711 | 0.0 | 1.26 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00088167 | 0.00088167 | 0.00088167 | 0.0 | 0.05 Other | | 0.06823 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1247513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247513 -17.803218 -17.803218 11.138031 -3.9415655 2.2236538 35.132005 -17.803218 0 1247600 -17.803987 -17.803987 0.28218039 0.0056452064 0.33530129 0.50559468 -17.803987 0 1247700 -17.803993 -17.803993 -0.0024652193 -0.0034328478 -0.012507712 0.0085449023 -17.803993 0 1247800 -17.803993 -17.803993 0.034732148 0.05358188 0.045887492 0.0047270723 -17.803993 0 1247900 -17.803993 -17.803993 -0.005095265 -0.0029645192 -0.00707376 -0.0052475159 -17.803993 0 1248000 -17.803993 -17.803993 0.0014880115 0.00279487 -0.00033426924 0.0020034336 -17.803993 0 1248100 -17.803993 -17.803993 2.8038641e-06 1.1901742e-06 5.3058795e-05 -4.5837377e-05 -17.803993 0 1248158 -17.803993 -17.803993 -1.1710364e-06 2.0462648e-06 -1.1120678e-05 5.5613044e-06 -17.803993 0 Loop time of 1.34008 on 1 procs for 645 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 = -17.8032178867 -17.8039933046 -17.8039933046 Force two-norm initial, final = 0.153089 7.70109e-08 Force max component initial, final = 0.149458 4.73255e-08 Final line search alpha, max atom move = 1 4.73255e-08 Iterations, force evaluations = 645 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2573 | 1.2573 | 1.2573 | 0.0 | 93.82 Neigh | 0.015033 | 0.015033 | 0.015033 | 0.0 | 1.12 Comm | 0.016362 | 0.016362 | 0.016362 | 0.0 | 1.22 Output | 0.00010967 | 0.00010967 | 0.00010967 | 0.0 | 0.01 Modify | 0.00063848 | 0.00063848 | 0.00063848 | 0.0 | 0.05 Other | | 0.05061 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1248158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248158 -17.796193 -17.796193 10.473822 -2.3985391 2.6622553 31.157749 -17.796193 0 1248200 -17.796738 -17.796738 0.60537111 2.4539568 0.78957179 -1.4274153 -17.796738 0 1248300 -17.796786 -17.796786 -0.041862622 -0.033948409 -0.51074709 0.41910763 -17.796786 0 1248400 -17.796787 -17.796787 -0.010126574 -0.015618071 -0.017471836 0.0027101848 -17.796787 0 1248500 -17.796787 -17.796787 -0.0023481007 -0.0042885187 -0.0027882331 3.2449783e-05 -17.796787 0 1248600 -17.796787 -17.796787 -0.00084497246 -0.0015217618 -0.001103203 9.0047466e-05 -17.796787 0 1248615 -17.796787 -17.796787 5.2276787e-05 9.1243659e-05 9.4639919e-05 -2.9053217e-05 -17.796787 0 Loop time of 0.959102 on 1 procs for 457 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.796193284 -17.7967867301 -17.7967867301 Force two-norm initial, final = 0.135458 9.64054e-07 Force max component initial, final = 0.132602 4.02903e-07 Final line search alpha, max atom move = 0.5 2.01452e-07 Iterations, force evaluations = 457 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88543 | 0.88543 | 0.88543 | 0.0 | 92.32 Neigh | 0.02403 | 0.02403 | 0.02403 | 0.0 | 2.51 Comm | 0.012788 | 0.012788 | 0.012788 | 0.0 | 1.33 Output | 9.2268e-05 | 9.2268e-05 | 9.2268e-05 | 0.0 | 0.01 Modify | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.05 Other | | 0.03632 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 54 Dangerous builds = 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 : 1248615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248615 -17.790592 -17.790592 7.8110412 -2.5143574 1.6497715 24.29771 -17.790592 0 1248700 -17.790962 -17.790962 0.0050236929 0.052704466 0.038682491 -0.076315878 -17.790962 0 1248800 -17.790968 -17.790968 -0.026170678 -0.083855893 -0.067697691 0.073041551 -17.790968 0 1248900 -17.790968 -17.790968 -0.012395325 0.0062968824 0.0040769337 -0.047559792 -17.790968 0 1249000 -17.790969 -17.790969 -0.026523227 -0.011973367 0.0035309236 -0.071127237 -17.790969 0 1249100 -17.790969 -17.790969 -0.0097865392 0.0065831945 -0.014434065 -0.021508747 -17.790969 0 1249197 -17.790969 -17.790969 6.2641277e-05 1.4396011e-05 0.00016510995 8.4178715e-06 -17.790969 0 Loop time of 1.19893 on 1 procs for 582 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 = -17.790591705 -17.7909687109 -17.7909687109 Force two-norm initial, final = 0.105831 7.28824e-07 Force max component initial, final = 0.103445 7.03122e-07 Final line search alpha, max atom move = 1 7.03122e-07 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1222 | 1.1222 | 1.1222 | 0.0 | 93.60 Neigh | 0.015648 | 0.015648 | 0.015648 | 0.0 | 1.31 Comm | 0.014778 | 0.014778 | 0.014778 | 0.0 | 1.23 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.05 Other | | 0.04558 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 36 Dangerous builds = 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 : 1249197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249197 -17.786321 -17.786321 5.1614424 -2.5516371 0.67873265 17.357232 -17.786321 0 1249200 -17.786334 -17.786334 3.1852417 1.6786174 1.168777 6.7083308 -17.786334 0 1249300 -17.786524 -17.786524 0.14785417 0.19340028 -0.15611563 0.40627786 -17.786524 0 1249400 -17.78653 -17.78653 -0.00034914002 -0.0090732376 0.013987278 -0.0059614601 -17.78653 0 1249500 -17.78653 -17.78653 -0.0095031509 -0.020800909 -0.0092325538 0.0015240098 -17.78653 0 1249600 -17.78653 -17.78653 0.0084183034 0.021093712 0.0026211536 0.0015400446 -17.78653 0 1249644 -17.78653 -17.78653 0.00036934384 1.6353814e-05 0.00032381692 0.00076786078 -17.78653 0 Loop time of 0.945665 on 1 procs for 447 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 = -17.7863208016 -17.7865304205 -17.7865304205 Force two-norm initial, final = 0.0759954 4.10475e-06 Force max component initial, final = 0.073918 3.27002e-06 Final line search alpha, max atom move = 1 3.27002e-06 Iterations, force evaluations = 447 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88453 | 0.88453 | 0.88453 | 0.0 | 93.53 Neigh | 0.011629 | 0.011629 | 0.011629 | 0.0 | 1.23 Comm | 0.012155 | 0.012155 | 0.012155 | 0.0 | 1.29 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.05 Other | | 0.03679 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1249644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249644 -17.783414 -17.783414 3.2728529 -1.9477334 0.25927545 11.507017 -17.783414 0 1249700 -17.783505 -17.783505 0.16778364 0.61861786 0.17654736 -0.2918143 -17.783505 0 1249800 -17.783509 -17.783509 0.028805128 -0.080342644 0.085291847 0.08146618 -17.783509 0 1249900 -17.783509 -17.783509 -0.0041290567 0.010622109 -0.13696642 0.11395714 -17.783509 0 1250000 -17.783509 -17.783509 -0.043743074 -0.13161758 -0.054749732 0.05513809 -17.783509 0 1250100 -17.783509 -17.783509 -0.0079692597 -0.0075513269 -0.010535976 -0.0058204762 -17.783509 0 1250200 -17.783509 -17.783509 -0.0037760885 -0.020075212 0.0062773235 0.0024696229 -17.783509 0 1250300 -17.783509 -17.783509 -0.00019645937 0.0001393717 -0.00092567526 0.00019692545 -17.783509 0 1250400 -17.783509 -17.783509 -0.00029699835 -0.00064743964 -0.0020381414 0.001794586 -17.783509 0 1250472 -17.783509 -17.783509 -9.2816187e-05 -0.00010692391 -4.1875133e-05 -0.00012964952 -17.783509 0 Loop time of 1.60503 on 1 procs for 828 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 = -17.783414252 -17.7835092936 -17.7835092936 Force two-norm initial, final = 0.0505675 7.44069e-07 Force max component initial, final = 0.0490151 5.52246e-07 Final line search alpha, max atom move = 1 5.52246e-07 Iterations, force evaluations = 828 1655 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5178 | 1.5178 | 1.5178 | 0.0 | 94.57 Neigh | 0.0060997 | 0.0060997 | 0.0060997 | 0.0 | 0.38 Comm | 0.019259 | 0.019259 | 0.019259 | 0.0 | 1.20 Output | 0.00013638 | 0.00013638 | 0.00013638 | 0.0 | 0.01 Modify | 0.00082445 | 0.00082445 | 0.00082445 | 0.0 | 0.05 Other | | 0.06089 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1250472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250472 -17.781803 -17.781803 2.2135333 -0.75669972 0.43889477 6.9584048 -17.781803 0 1250500 -17.781832 -17.781832 -0.09674724 -0.61420143 0.65772526 -0.33376555 -17.781832 0 1250600 -17.781835 -17.781835 0.0036702013 -0.0097397282 0.015177697 0.0055726351 -17.781835 0 1250700 -17.781835 -17.781835 0.0085962372 0.033856156 0.020073413 -0.028140858 -17.781835 0 1250800 -17.781835 -17.781835 0.00014278844 0.0004948871 0.0011481304 -0.0012146521 -17.781835 0 1250900 -17.781835 -17.781835 6.5519908e-05 3.4600258e-05 6.1102531e-05 0.00010085693 -17.781835 0 1251000 -17.781835 -17.781835 -9.0495755e-06 -2.2431544e-05 -1.6071051e-05 1.1353869e-05 -17.781835 0 1251063 -17.781835 -17.781835 -7.2260042e-08 -9.5332727e-08 7.1432871e-08 -1.9288027e-07 -17.781835 0 Loop time of 1.16115 on 1 procs for 591 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 = -17.7818025458 -17.781834787 -17.781834787 Force two-norm initial, final = 0.0303214 1.07997e-09 Force max component initial, final = 0.0296438 8.21698e-10 Final line search alpha, max atom move = 1 8.21698e-10 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0972 | 1.0972 | 1.0972 | 0.0 | 94.49 Neigh | 0.0035329 | 0.0035329 | 0.0035329 | 0.0 | 0.30 Comm | 0.014391 | 0.014391 | 0.014391 | 0.0 | 1.24 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00059581 | 0.00059581 | 0.00059581 | 0.0 | 0.05 Other | | 0.0453 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1251063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251063 -17.781486 -17.781486 0.44859934 -0.13018874 0.074971081 1.4010157 -17.781486 0 1251100 -17.781487 -17.781487 -0.012295988 -0.014290141 0.012679982 -0.035277806 -17.781487 0 1251200 -17.781488 -17.781488 -0.003054714 -0.0055125499 0.0024694251 -0.0061210171 -17.781488 0 1251300 -17.781488 -17.781488 -0.0025730293 -0.0038586225 -0.00080039169 -0.0030600737 -17.781488 0 1251390 -17.781488 -17.781488 2.8015192e-05 1.3822795e-05 -3.8736988e-05 0.00010895977 -17.781488 0 Loop time of 0.683229 on 1 procs for 327 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 = -17.7814862113 -17.7814875406 -17.7814875406 Force two-norm initial, final = 0.00609254 5.03016e-07 Force max component initial, final = 0.00596905 4.64225e-07 Final line search alpha, max atom move = 1 4.64225e-07 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64606 | 0.64606 | 0.64606 | 0.0 | 94.56 Neigh | 0.0009892 | 0.0009892 | 0.0009892 | 0.0 | 0.14 Comm | 0.0079684 | 0.0079684 | 0.0079684 | 0.0 | 1.17 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.05 Other | | 0.0278 | | | 4.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251390 -17.782453 -17.782453 -1.2686744 0.47943531 -0.27701177 -4.0084467 -17.782453 0 1251400 -17.78246 -17.78246 0.13317893 -1.1842723 0.49372474 1.0900844 -17.78246 0 1251500 -17.782465 -17.782465 -0.028096842 -0.10077099 0.053668342 -0.03718788 -17.782465 0 1251600 -17.782465 -17.782465 0.0093028411 -0.0087366589 0.012624698 0.024020484 -17.782465 0 1251700 -17.782465 -17.782465 -0.0027975428 -0.0090235481 0.0019124529 -0.0012815332 -17.782465 0 1251800 -17.782465 -17.782465 0.00044591892 0.0089772916 0.0019825834 -0.0096221182 -17.782465 0 1251900 -17.782465 -17.782465 -4.6484168e-05 0.00024328595 0.00077531214 -0.0011580506 -17.782465 0 1251926 -17.782465 -17.782465 0.00015900907 0.00010363899 0.00015252206 0.00022086614 -17.782465 0 Loop time of 1.12395 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 = -17.7824526715 -17.7824650173 -17.7824650173 Force two-norm initial, final = 0.0174948 1.53333e-06 Force max component initial, final = 0.0170784 9.41011e-07 Final line search alpha, max atom move = 1 9.41011e-07 Iterations, force evaluations = 536 1071 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0655 | 1.0655 | 1.0655 | 0.0 | 94.80 Neigh | 0.0014703 | 0.0014703 | 0.0014703 | 0.0 | 0.13 Comm | 0.013577 | 0.013577 | 0.013577 | 0.0 | 1.21 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.05 Other | | 0.04273 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15601 ave 15601 max 15601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15601 Ave neighs/atom = 134.491 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251926 -17.784734 -17.784734 -2.9592426 1.0659074 -0.63392216 -9.3097129 -17.784734 0 1252000 -17.784794 -17.784794 -0.0054816595 0.55589133 -0.44422932 -0.12810699 -17.784794 0 1252100 -17.784795 -17.784795 0.014915639 0.012207313 0.021633004 0.010906599 -17.784795 0 1252200 -17.784795 -17.784795 -0.00073563063 -0.0036904619 0.0049466232 -0.0034630532 -17.784795 0 1252300 -17.784795 -17.784795 0.012623332 0.016226078 0.010440696 0.011203221 -17.784795 0 1252400 -17.784795 -17.784795 -0.0002928822 0.00013778487 -0.00067409446 -0.00034233701 -17.784795 0 1252487 -17.784795 -17.784795 -3.1595775e-05 2.0078675e-05 -9.4905646e-05 -1.9960353e-05 -17.784795 0 Loop time of 1.14743 on 1 procs for 561 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 = -17.7847340424 -17.7847947629 -17.7847947629 Force two-norm initial, final = 0.040604 5.2291e-07 Force max component initial, final = 0.0396619 4.0428e-07 Final line search alpha, max atom move = 1 4.0428e-07 Iterations, force evaluations = 561 1121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0822 | 1.0822 | 1.0822 | 0.0 | 94.31 Neigh | 0.0064418 | 0.0064418 | 0.0064418 | 0.0 | 0.56 Comm | 0.014478 | 0.014478 | 0.014478 | 0.0 | 1.26 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.01 Modify | 0.00057673 | 0.00057673 | 0.00057673 | 0.0 | 0.05 Other | | 0.04369 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1252487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252487 -17.788331 -17.788331 -4.6015668 1.5953265 -0.97126779 -14.428759 -17.788331 0 1252500 -17.788453 -17.788453 -0.75240185 -3.5094366 -1.7485634 3.0007944 -17.788453 0 1252600 -17.78848 -17.78848 -0.068778036 0.030346553 -0.18288419 -0.053796476 -17.78848 0 1252700 -17.78848 -17.78848 -0.010753882 -0.026079817 -0.0038581013 -0.0023237277 -17.78848 0 1252800 -17.78848 -17.78848 -0.01825381 -0.027490929 0.015973014 -0.043243516 -17.78848 0 1252900 -17.78848 -17.78848 -0.00026656923 0.00027594588 -0.0012665835 0.00019092993 -17.78848 0 1252956 -17.78848 -17.78848 -0.00045233438 -0.00041684747 -0.00030046807 -0.00063968759 -17.78848 0 Loop time of 0.947032 on 1 procs for 469 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7883313929 -17.7884802314 -17.7884802314 Force two-norm initial, final = 0.0628997 5.38042e-06 Force max component initial, final = 0.061463 2.72492e-06 Final line search alpha, max atom move = 1 2.72492e-06 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88968 | 0.88968 | 0.88968 | 0.0 | 93.94 Neigh | 0.0076051 | 0.0076051 | 0.0076051 | 0.0 | 0.80 Comm | 0.01231 | 0.01231 | 0.01231 | 0.0 | 1.30 Output | 7.1764e-05 | 7.1764e-05 | 7.1764e-05 | 0.0 | 0.01 Modify | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.05 Other | | 0.03688 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1252956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252956 -17.79327 -17.79327 -6.2003902 2.0583896 -1.3028962 -19.356664 -17.79327 0 1253000 -17.79353 -17.79353 -0.87905137 -1.7116632 -0.4848415 -0.44064936 -17.79353 0 1253100 -17.793542 -17.793542 -0.022371203 0.10699566 0.012366941 -0.18647621 -17.793542 0 1253200 -17.793543 -17.793543 0.054063693 0.061725485 0.041662997 0.058802598 -17.793543 0 1253300 -17.793543 -17.793543 -0.0079104989 -0.0096805912 -0.038080267 0.024029362 -17.793543 0 1253400 -17.793543 -17.793543 0.0039468131 0.0062084872 0.0036997907 0.0019321613 -17.793543 0 1253500 -17.793543 -17.793543 -0.007696795 -0.025734139 -0.00062721439 0.0032709684 -17.793543 0 1253600 -17.793543 -17.793543 3.3354172e-05 -0.00061347148 0.0020235932 -0.0013100592 -17.793543 0 1253700 -17.793543 -17.793543 -0.019037757 -0.014131521 -0.01116788 -0.031813871 -17.793543 0 1253800 -17.793543 -17.793543 -0.00062940665 0.0011484293 0.0019571002 -0.0049937495 -17.793543 0 1253900 -17.793543 -17.793543 -0.0036288628 -0.0035384005 -0.0010445132 -0.0063036747 -17.793543 0 1254000 -17.793543 -17.793543 -0.00059929912 -0.00082625988 -0.00063473081 -0.00033690667 -17.793543 0 1254068 -17.793543 -17.793543 -7.4598144e-07 7.1651586e-06 -6.0867273e-07 -8.7944301e-06 -17.793543 0 Loop time of 2.28133 on 1 procs for 1112 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 = -17.7932696236 -17.7935432681 -17.7935432681 Force two-norm initial, final = 0.0843417 7.15778e-08 Force max component initial, final = 0.0824391 3.74553e-08 Final line search alpha, max atom move = 1 3.74553e-08 Iterations, force evaluations = 1112 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1473 | 2.1473 | 2.1473 | 0.0 | 94.13 Neigh | 0.016656 | 0.016656 | 0.016656 | 0.0 | 0.73 Comm | 0.029298 | 0.029298 | 0.029298 | 0.0 | 1.28 Output | 0.00021958 | 0.00021958 | 0.00021958 | 0.0 | 0.01 Modify | 0.0010428 | 0.0010428 | 0.0010428 | 0.0 | 0.05 Other | | 0.08681 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254068 -17.799616 -17.799616 -7.0100943 3.3618962 -1.4358611 -22.956318 -17.799616 0 1254100 -17.799995 -17.799995 3.99958 5.3798194 3.7813014 2.8376191 -17.799995 0 1254200 -17.800027 -17.800027 0.061500714 0.068355023 0.020660545 0.095486575 -17.800027 0 1254300 -17.800027 -17.800027 -0.0056278931 0.061875958 -0.011684812 -0.067074826 -17.800027 0 1254400 -17.800027 -17.800027 0.00063576254 -0.010376118 -0.035489527 0.047772932 -17.800027 0 1254500 -17.800027 -17.800027 -0.0010992284 -0.0015875802 -0.00096660854 -0.00074349648 -17.800027 0 1254600 -17.800027 -17.800027 -3.1287654e-06 4.6696655e-05 -0.00010002071 4.3937757e-05 -17.800027 0 1254620 -17.800027 -17.800027 0.00012019449 6.6410307e-05 0.00013328983 0.00016088332 -17.800027 0 Loop time of 1.12506 on 1 procs for 552 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 = -17.7996163412 -17.8000272203 -17.8000272203 Force two-norm initial, final = 0.100577 9.66578e-07 Force max component initial, final = 0.097745 6.85035e-07 Final line search alpha, max atom move = 1 6.85035e-07 Iterations, force evaluations = 552 1103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0522 | 1.0522 | 1.0522 | 0.0 | 93.52 Neigh | 0.014973 | 0.014973 | 0.014973 | 0.0 | 1.33 Comm | 0.015083 | 0.015083 | 0.015083 | 0.0 | 1.34 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.05 Other | | 0.04219 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 39 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254620 -17.807288 -17.807288 -8.7975062 3.3478279 -1.6588075 -28.081539 -17.807288 0 1254700 -17.807882 -17.807882 -0.30743156 -0.32529305 -0.41862378 -0.17837785 -17.807882 0 1254800 -17.807887 -17.807887 -0.039562734 -0.15653422 0.10866647 -0.070820449 -17.807887 0 1254900 -17.807888 -17.807888 -0.013276947 0.096417983 -0.040658471 -0.095590354 -17.807888 0 1255000 -17.807889 -17.807889 -0.49696318 -0.39630702 -0.48785441 -0.60672812 -17.807889 0 1255100 -17.80789 -17.80789 0.00010093901 0.00077949722 -5.2421045e-05 -0.00042425914 -17.80789 0 1255187 -17.80789 -17.80789 0.00095284085 0.002351098 0.0004431274 6.4297172e-05 -17.80789 0 Loop time of 1.17146 on 1 procs for 567 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 = -17.8072875789 -17.807889621 -17.807889621 Force two-norm initial, final = 0.122448 1.02358e-05 Force max component initial, final = 0.119532 1.00034e-05 Final line search alpha, max atom move = 1 1.00034e-05 Iterations, force evaluations = 567 1133 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0979 | 1.0979 | 1.0979 | 0.0 | 93.72 Neigh | 0.01336 | 0.01336 | 0.01336 | 0.0 | 1.14 Comm | 0.01529 | 0.01529 | 0.01529 | 0.0 | 1.31 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00058484 | 0.00058484 | 0.00058484 | 0.0 | 0.05 Other | | 0.04425 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1255187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255187 -17.816226 -17.816226 -10.770527 2.3395014 -2.7914289 -31.859654 -17.816226 0 1255200 -17.816882 -17.816882 -1.3396125 -1.5123239 0.14892532 -2.6554389 -17.816882 0 1255300 -17.81704 -17.81704 -0.19096864 -0.060445893 -0.28318263 -0.22927738 -17.81704 0 1255400 -17.817041 -17.817041 0.037943426 0.090517378 0.017574661 0.0057382398 -17.817041 0 1255500 -17.817041 -17.817041 0.021550602 -0.012668884 0.10042878 -0.023108088 -17.817041 0 1255600 -17.817041 -17.817041 -0.00033711462 -0.0028699755 0.0081880832 -0.0063294515 -17.817041 0 1255700 -17.817041 -17.817041 0.011115851 0.021658501 0.0077834301 0.0039056207 -17.817041 0 1255800 -17.817041 -17.817041 0.00016878936 0.010354343 0.0061129759 -0.015960951 -17.817041 0 1255900 -17.817041 -17.817041 -0.0014811974 -0.0011715627 -0.0012072497 -0.0020647797 -17.817041 0 1256000 -17.817041 -17.817041 -0.0040443089 -0.0074373524 -0.0059697828 0.0012742086 -17.817041 0 1256100 -17.817041 -17.817041 2.5776475e-05 -5.9772662e-05 -3.6023068e-05 0.00017312515 -17.817041 0 1256127 -17.817041 -17.817041 3.8195068e-05 -4.8733045e-06 -7.4998586e-06 0.00012695837 -17.817041 0 Loop time of 1.95713 on 1 procs for 940 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 = -17.8162264089 -17.8170410838 -17.8170410838 Force two-norm initial, final = 0.138609 5.57413e-07 Force max component initial, final = 0.135565 5.40221e-07 Final line search alpha, max atom move = 1 5.40221e-07 Iterations, force evaluations = 940 1879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8322 | 1.8322 | 1.8322 | 0.0 | 93.61 Neigh | 0.023671 | 0.023671 | 0.023671 | 0.0 | 1.21 Comm | 0.024503 | 0.024503 | 0.024503 | 0.0 | 1.25 Output | 0.00020075 | 0.00020075 | 0.00020075 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.05 Other | | 0.07565 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 58 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 : 1256127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256127 -17.826295 -17.826295 -11.326245 2.6386552 -2.4255027 -34.191888 -17.826295 0 1256200 -17.827189 -17.827189 2.658804 -0.093683948 3.5368358 4.5332602 -17.827189 0 1256300 -17.827219 -17.827219 -0.048561934 0.18254156 -0.054276321 -0.27395105 -17.827219 0 1256400 -17.82722 -17.82722 -0.020078515 -0.047205666 0.099326617 -0.11235649 -17.82722 0 1256500 -17.827222 -17.827222 0.016339151 -0.27114543 0.073143301 0.24701958 -17.827222 0 1256600 -17.827222 -17.827222 0.0047001199 0.0069877014 0.001361463 0.0057511954 -17.827222 0 1256700 -17.827222 -17.827222 0.012873778 0.00048154121 0.029775267 0.0083645266 -17.827222 0 1256800 -17.827222 -17.827222 0.0075844012 0.016271806 0.0087240415 -0.0022426436 -17.827222 0 1256900 -17.827222 -17.827222 -0.0045139327 -0.00221148 -0.0059894557 -0.0053408623 -17.827222 0 1257000 -17.827222 -17.827222 0.00012448215 0.00043048838 0.0017550846 -0.0018121266 -17.827222 0 1257100 -17.827222 -17.827222 0.0015573617 0.00079976631 0.0025592486 0.0013130702 -17.827222 0 1257107 -17.827222 -17.827222 0.00038901016 0.0016377022 -0.00012227789 -0.00034839385 -17.827222 0 Loop time of 2.05943 on 1 procs for 980 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 = -17.8262952349 -17.8272223973 -17.8272223973 Force two-norm initial, final = 0.148588 7.27944e-06 Force max component initial, final = 0.145423 6.96159e-06 Final line search alpha, max atom move = 1 6.96159e-06 Iterations, force evaluations = 980 1959 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9263 | 1.9263 | 1.9263 | 0.0 | 93.54 Neigh | 0.027003 | 0.027003 | 0.027003 | 0.0 | 1.31 Comm | 0.026269 | 0.026269 | 0.026269 | 0.0 | 1.28 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.05 Other | | 0.07864 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1257107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257107 -17.836778 -17.836778 -11.915869 1.3236899 -2.441419 -34.629878 -17.836778 0 1257200 -17.837737 -17.837737 -0.040168327 -0.052260046 -0.24973759 0.18149266 -17.837737 0 1257300 -17.837745 -17.837745 -0.0069593009 0.091348842 -0.10901579 -0.0032109541 -17.837745 0 1257400 -17.837745 -17.837745 0.0088630656 0.011524719 -0.0045368174 0.019601295 -17.837745 0 1257500 -17.837745 -17.837745 -0.00036004778 -0.00093406607 -0.00084947873 0.00070340145 -17.837745 0 1257600 -17.837745 -17.837745 -0.00022644216 -0.00025306748 -4.0101737e-05 -0.00038615727 -17.837745 0 1257700 -17.837745 -17.837745 -9.6096098e-07 4.9029914e-07 -3.7943334e-06 4.211513e-07 -17.837745 0 1257800 -17.837745 -17.837745 -1.1529373e-08 -2.9754701e-08 2.5518927e-08 -3.0352346e-08 -17.837745 0 1257820 -17.837745 -17.837745 5.0461276e-08 -1.6026006e-08 1.1098361e-07 5.6426228e-08 -17.837745 0 Loop time of 1.4899 on 1 procs for 713 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 = -17.8367782449 -17.8377451421 -17.8377451421 Force two-norm initial, final = 0.150159 5.45196e-10 Force max component initial, final = 0.147221 4.71639e-10 Final line search alpha, max atom move = 1 4.71639e-10 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3936 | 1.3936 | 1.3936 | 0.0 | 93.54 Neigh | 0.019342 | 0.019342 | 0.019342 | 0.0 | 1.30 Comm | 0.018809 | 0.018809 | 0.018809 | 0.0 | 1.26 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00075936 | 0.00075936 | 0.00075936 | 0.0 | 0.05 Other | | 0.05724 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1257820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257820 -17.846728 -17.846728 -10.342541 2.8557459 -3.0701636 -30.813207 -17.846728 0 1257900 -17.847523 -17.847523 -1.2653231 -1.5054435 1.7850555 -4.0755814 -17.847523 0 1258000 -17.847548 -17.847548 0.078432586 0.18328246 -0.033747489 0.085762786 -17.847548 0 1258100 -17.847549 -17.847549 -0.11407867 -0.022483018 -0.0042770094 -0.31547598 -17.847549 0 1258200 -17.847551 -17.847551 -0.0090961447 -0.0098737233 -0.0073622881 -0.010052423 -17.847551 0 1258300 -17.847552 -17.847552 -0.0024985312 -0.0038739957 -0.00026778739 -0.0033538106 -17.847552 0 1258400 -17.847552 -17.847552 0.00060196307 0.0064968099 -0.0042199128 -0.00047100779 -17.847552 0 1258493 -17.847552 -17.847552 0.00013216879 -6.5541168e-05 0.00036927965 9.2767891e-05 -17.847552 0 Loop time of 1.34853 on 1 procs for 673 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 = -17.8467276899 -17.8475515386 -17.8475515386 Force two-norm initial, final = 0.134492 1.6515e-06 Force max component initial, final = 0.130937 1.56871e-06 Final line search alpha, max atom move = 1 1.56871e-06 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2509 | 1.2509 | 1.2509 | 0.0 | 92.76 Neigh | 0.028634 | 0.028634 | 0.028634 | 0.0 | 2.12 Comm | 0.017475 | 0.017475 | 0.017475 | 0.0 | 1.30 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00066853 | 0.00066853 | 0.00066853 | 0.0 | 0.05 Other | | 0.05081 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 66 Dangerous builds = 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 : 1258493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258493 -17.854799 -17.854799 -8.8451969 -0.028332937 -1.6117571 -24.895501 -17.854799 0 1258500 -17.855129 -17.855129 -1.552478 -2.2868966 -2.3168663 -0.053670942 -17.855129 0 1258600 -17.855295 -17.855295 -0.33488542 -0.51807463 -0.15318746 -0.33339419 -17.855295 0 1258700 -17.855297 -17.855297 -0.012251862 -0.00083327172 0.0038445554 -0.039766871 -17.855297 0 1258800 -17.855297 -17.855297 0.051140536 -0.029820608 0.18759902 -0.0043568053 -17.855297 0 1258900 -17.855297 -17.855297 6.5753101e-06 -6.3856774e-06 -3.1661958e-06 2.9277803e-05 -17.855297 0 1259000 -17.855297 -17.855297 6.0296245e-06 -6.8065842e-05 8.0500967e-05 5.6537486e-06 -17.855297 0 Loop time of 1.06212 on 1 procs for 507 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 = -17.8547985835 -17.8552969181 -17.8552969181 Force two-norm initial, final = 0.107819 4.49064e-07 Force max component initial, final = 0.105748 3.41852e-07 Final line search alpha, max atom move = 1 3.41852e-07 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98895 | 0.98895 | 0.98895 | 0.0 | 93.11 Neigh | 0.018835 | 0.018835 | 0.018835 | 0.0 | 1.77 Comm | 0.01336 | 0.01336 | 0.01336 | 0.0 | 1.26 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.05 Other | | 0.04037 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1259000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259000 -17.859161 -17.859161 -4.4515985 -0.17205951 -0.36916889 -12.813567 -17.859161 0 1259100 -17.859281 -17.859281 -0.15471184 0.12636876 -0.09095636 -0.49954793 -17.859281 0 1259200 -17.859284 -17.859284 -0.088049693 -0.19607073 -0.19575927 0.12768092 -17.859284 0 1259300 -17.859285 -17.859285 -0.03210357 -0.19401359 -0.070313666 0.16801655 -17.859285 0 1259400 -17.859289 -17.859289 0.020010706 0.062530796 -0.020378663 0.017879985 -17.859289 0 1259500 -17.859289 -17.859289 0.0022914393 0.0026986218 -0.023699432 0.027875128 -17.859289 0 1259600 -17.859289 -17.859289 0.0080887571 -0.027222373 -0.00057038765 0.052059032 -17.859289 0 1259700 -17.859289 -17.859289 -0.0057988906 -0.019116663 0.0012694667 0.00045052484 -17.859289 0 1259800 -17.859289 -17.859289 -0.0012093489 0.0012055811 0.00082301395 -0.0056566416 -17.859289 0 1259900 -17.859289 -17.859289 0.00041235862 -0.00040400066 -0.00042518828 0.0020662648 -17.859289 0 1260000 -17.859289 -17.859289 -0.00014285539 9.1971513e-05 0.00027133268 -0.00079187035 -17.859289 0 1260100 -17.859289 -17.859289 6.6395301e-05 7.2209447e-05 5.9997004e-05 6.6979453e-05 -17.859289 0 1260124 -17.859289 -17.859289 -2.8789218e-05 -2.7747859e-05 -2.539553e-05 -3.3224266e-05 -17.859289 0 Loop time of 2.31868 on 1 procs for 1124 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 = -17.8591605918 -17.8592889971 -17.8592889971 Force two-norm initial, final = 0.0554069 2.40027e-07 Force max component initial, final = 0.0544112 1.41088e-07 Final line search alpha, max atom move = 1 1.41088e-07 Iterations, force evaluations = 1124 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1947 | 2.1947 | 2.1947 | 0.0 | 94.65 Neigh | 0.0065069 | 0.0065069 | 0.0065069 | 0.0 | 0.28 Comm | 0.026875 | 0.026875 | 0.026875 | 0.0 | 1.16 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.0011089 | 0.0011089 | 0.0011089 | 0.0 | 0.05 Other | | 0.08929 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1260124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260124 -17.858557 -17.858557 1.2471206 -0.3446801 1.2280438 2.8579982 -17.858557 0 1260200 -17.858564 -17.858564 0.0018857024 0.0026978628 0.0026084505 0.00035079385 -17.858564 0 1260281 -17.858564 -17.858564 -0.00095598591 -0.0015293329 -0.00084736907 -0.00049125579 -17.858564 0 Loop time of 0.336028 on 1 procs for 157 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8585574681 -17.85856381 -17.85856381 Force two-norm initial, final = 0.0134942 8.68313e-06 Force max component initial, final = 0.0121344 6.49357e-06 Final line search alpha, max atom move = 1 6.49357e-06 Iterations, force evaluations = 157 313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31765 | 0.31765 | 0.31765 | 0.0 | 94.53 Neigh | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.43 Comm | 0.0038781 | 0.0038781 | 0.0038781 | 0.0 | 1.15 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.05 Other | | 0.01286 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1260281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260281 -17.853247 -17.853247 6.2041379 -2.2857657 2.563088 18.335091 -17.853247 0 1260300 -17.853452 -17.853452 0.26294358 0.27516409 0.32785027 0.18581639 -17.853452 0 1260400 -17.853488 -17.853488 -0.012804027 -0.23498809 0.00045105775 0.19612495 -17.853488 0 1260500 -17.853489 -17.853489 0.0093323749 0.0022735449 -0.039856154 0.065579733 -17.853489 0 1260600 -17.853489 -17.853489 0.00056099089 -0.0019209677 0.0051583974 -0.001554457 -17.853489 0 1260665 -17.853489 -17.853489 -0.00047473071 -0.00055407792 -0.00086592211 -4.1921214e-06 -17.853489 0 Loop time of 0.782084 on 1 procs for 384 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8532474734 -17.8534889458 -17.8534889458 Force two-norm initial, final = 0.0805907 5.71664e-06 Force max component initial, final = 0.0778493 3.67712e-06 Final line search alpha, max atom move = 1 3.67712e-06 Iterations, force evaluations = 384 767 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73069 | 0.73069 | 0.73069 | 0.0 | 93.43 Neigh | 0.011779 | 0.011779 | 0.011779 | 0.0 | 1.51 Comm | 0.0098109 | 0.0098109 | 0.0098109 | 0.0 | 1.25 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.05 Other | | 0.02936 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 1260665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260665 -17.844708 -17.844708 10.252859 -3.0962095 3.5894955 30.265291 -17.844708 0 1260700 -17.845285 -17.845285 0.12609355 0.20083001 3.8868698 -3.7094192 -17.845285 0 1260800 -17.845331 -17.845331 0.25214187 0.43344951 0.26908806 0.053888031 -17.845331 0 1260900 -17.845332 -17.845332 0.055797463 0.096306508 -0.11385961 0.18494549 -17.845332 0 1261000 -17.845332 -17.845332 0.039783095 0.036058361 -0.0033477531 0.086638679 -17.845332 0 1261100 -17.845332 -17.845332 -0.0052880475 0.053762753 -0.080990332 0.011363436 -17.845332 0 1261200 -17.845332 -17.845332 0.0076380796 -0.031047557 0.00063937744 0.053322418 -17.845332 0 1261300 -17.845332 -17.845332 0.0020823915 -0.00079926107 0.00047908846 0.0065673471 -17.845332 0 1261400 -17.845332 -17.845332 -0.002646522 -0.0035447219 -0.0019593962 -0.0024354478 -17.845332 0 1261454 -17.845332 -17.845332 0.00020642432 0.00029749096 -0.00036562826 0.00068741025 -17.845332 0 Loop time of 1.62745 on 1 procs for 789 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 = -17.8447075256 -17.8453322446 -17.8453322446 Force two-norm initial, final = 0.132365 4.11129e-06 Force max component initial, final = 0.128529 2.91904e-06 Final line search alpha, max atom move = 1 2.91904e-06 Iterations, force evaluations = 789 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5302 | 1.5302 | 1.5302 | 0.0 | 94.02 Neigh | 0.01286 | 0.01286 | 0.01286 | 0.0 | 0.79 Comm | 0.020044 | 0.020044 | 0.020044 | 0.0 | 1.23 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.05 Other | | 0.06343 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1261454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261454 -17.834791 -17.834791 12.389094 -3.6278093 4.0393198 36.755773 -17.834791 0 1261500 -17.83563 -17.83563 -0.45455803 0.22467534 -0.44948896 -1.1388605 -17.83563 0 1261600 -17.835677 -17.835677 0.47758494 0.35714787 1.1956762 -0.1200693 -17.835677 0 1261700 -17.835678 -17.835678 0.0042159179 0.050188012 -0.003311366 -0.034228893 -17.835678 0 1261800 -17.835678 -17.835678 -0.0034521467 0.0025119933 -0.033636758 0.020768325 -17.835678 0 1261900 -17.835679 -17.835679 -0.018436105 -0.021583996 -0.013222998 -0.020501321 -17.835679 0 1262000 -17.835679 -17.835679 -0.023915385 -0.023469449 -0.022215893 -0.026060813 -17.835679 0 1262100 -17.835679 -17.835679 -0.016199314 -0.013094125 -0.024721609 -0.01078221 -17.835679 0 1262200 -17.835679 -17.835679 -0.0041894662 -0.013286912 -0.003283164 0.0040016771 -17.835679 0 1262300 -17.835679 -17.835679 -0.0009046705 -0.0018577029 0.0005721501 -0.0014284587 -17.835679 0 1262400 -17.835679 -17.835679 -0.00045876515 -0.0013173595 0.00056509925 -0.00062403525 -17.835679 0 1262480 -17.835679 -17.835679 -0.00013224904 -1.2195851e-05 -7.368888e-05 -0.00031086238 -17.835679 0 Loop time of 2.09883 on 1 procs for 1026 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 = -17.8347914157 -17.8356786419 -17.8356786419 Force two-norm initial, final = 0.16054 1.48255e-06 Force max component initial, final = 0.156141 1.32048e-06 Final line search alpha, max atom move = 1 1.32048e-06 Iterations, force evaluations = 1026 2051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9739 | 1.9739 | 1.9739 | 0.0 | 94.05 Neigh | 0.0175 | 0.0175 | 0.0175 | 0.0 | 0.83 Comm | 0.025692 | 0.025692 | 0.025692 | 0.0 | 1.22 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.0010648 | 0.0010648 | 0.0010648 | 0.0 | 0.05 Other | | 0.08045 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1262480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262480 -17.824927 -17.824927 13.170706 -2.9367348 4.0157782 38.433076 -17.824927 0 1262500 -17.825736 -17.825736 -0.73315052 1.6513097 -1.0028785 -2.8478827 -17.825736 0 1262600 -17.825874 -17.825874 0.3952397 0.77363526 0.41337177 -0.0012879495 -17.825874 0 1262700 -17.825876 -17.825876 0.00406253 0.0040743335 0.019528843 -0.011415587 -17.825876 0 1262800 -17.825876 -17.825876 0.010770303 0.014997157 0.01413912 0.0031746315 -17.825876 0 1262900 -17.825876 -17.825876 -0.0011797629 -0.0014136584 -0.0016473371 -0.00047829326 -17.825876 0 1263000 -17.825876 -17.825876 0.00058499647 0.00045433451 0.00043450667 0.00086614821 -17.825876 0 1263013 -17.825876 -17.825876 -8.1689723e-05 -7.5890971e-05 -1.6860389e-05 -0.00015231781 -17.825876 0 Loop time of 1.07752 on 1 procs for 533 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 = -17.8249265138 -17.8258764588 -17.8258764588 Force two-norm initial, final = 0.167462 8.93982e-07 Force max component initial, final = 0.163329 6.47287e-07 Final line search alpha, max atom move = 1 6.47287e-07 Iterations, force evaluations = 533 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 93.06 Neigh | 0.01832 | 0.01832 | 0.01832 | 0.0 | 1.70 Comm | 0.01397 | 0.01397 | 0.01397 | 0.0 | 1.30 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00051451 | 0.00051451 | 0.00051451 | 0.0 | 0.05 Other | | 0.04186 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263013 -17.815865 -17.815865 12.043897 -3.8195246 3.6373475 36.313868 -17.815865 0 1263100 -17.816692 -17.816692 -0.79541728 0.86831575 -2.4117838 -0.84278384 -17.816692 0 1263200 -17.816704 -17.816704 -0.023357428 -0.10745179 0.024557975 0.012821531 -17.816704 0 1263300 -17.816704 -17.816704 -0.010492318 -0.0038383126 -0.02116594 -0.0064727022 -17.816704 0 1263400 -17.816704 -17.816704 0.024465325 0.012679737 0.024106751 0.036609488 -17.816704 0 1263500 -17.816704 -17.816704 -0.0017099555 -0.0032430403 0.001048192 -0.0029350184 -17.816704 0 1263557 -17.816704 -17.816704 0.00010323426 -3.5168793e-05 -5.4014488e-05 0.00039888605 -17.816704 0 Loop time of 1.11486 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 = -17.8158654015 -17.8167037913 -17.8167037913 Force two-norm initial, final = 0.15856 1.96454e-06 Force max component initial, final = 0.15439 1.69582e-06 Final line search alpha, max atom move = 1 1.69582e-06 Iterations, force evaluations = 544 1086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0404 | 1.0404 | 1.0404 | 0.0 | 93.32 Neigh | 0.017514 | 0.017514 | 0.017514 | 0.0 | 1.57 Comm | 0.014035 | 0.014035 | 0.014035 | 0.0 | 1.26 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.05 Other | | 0.04234 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 45 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 : 1263557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263557 -17.807985 -17.807985 10.623631 -3.7867995 3.3716183 32.286074 -17.807985 0 1263600 -17.808612 -17.808612 -0.2211101 0.16462803 -0.54010594 -0.28785239 -17.808612 0 1263700 -17.808646 -17.808646 -0.0085154688 -0.015519466 0.020364333 -0.030391274 -17.808646 0 1263800 -17.808646 -17.808646 -0.021733257 -0.13470794 0.0056474604 0.063860705 -17.808646 0 1263900 -17.808646 -17.808646 -0.010211636 -0.010490449 -0.006969404 -0.013175054 -17.808646 0 1264000 -17.808646 -17.808646 -0.0041546592 0.0036850521 -0.00066415862 -0.015484871 -17.808646 0 1264100 -17.808646 -17.808646 0.00010265353 0.00017933906 -1.3131775e-05 0.00014175331 -17.808646 0 1264200 -17.808646 -17.808646 -0.00016547839 -0.00021855783 -1.2375292e-05 -0.00026550205 -17.808646 0 1264263 -17.808646 -17.808646 -1.2625532e-08 -2.6446206e-07 5.0916006e-07 -2.8257459e-07 -17.808646 0 Loop time of 1.42358 on 1 procs for 706 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8079846529 -17.8086462894 -17.8086462894 Force two-norm initial, final = 0.141217 7.81783e-08 Force max component initial, final = 0.137321 2.07384e-08 Final line search alpha, max atom move = 0.5 1.03692e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.34 | 1.34 | 1.34 | 0.0 | 94.13 Neigh | 0.011214 | 0.011214 | 0.011214 | 0.0 | 0.79 Comm | 0.01703 | 0.01703 | 0.01703 | 0.0 | 1.20 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.05 Other | | 0.0545 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1264263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264263 -17.801479 -17.801479 10.35811 -2.4030011 4.1791471 29.298183 -17.801479 0 1264300 -17.801949 -17.801949 0.3397054 0.49256192 0.16754774 0.35900653 -17.801949 0 1264400 -17.801985 -17.801985 -0.034902038 -0.11115195 0.070350041 -0.063904209 -17.801985 0 1264500 -17.801987 -17.801987 -0.039500263 -0.063225213 -0.095586528 0.040310952 -17.801987 0 1264600 -17.80199 -17.80199 -0.014161852 -0.026666472 0.0022410739 -0.018060156 -17.80199 0 1264700 -17.80199 -17.80199 -0.006533738 -0.0038096659 -0.013918351 -0.0018731971 -17.80199 0 1264800 -17.80199 -17.80199 -0.00039814708 -0.0022078325 -0.0017027186 0.0027161099 -17.80199 0 1264880 -17.80199 -17.80199 -0.00016663704 -0.0008015517 0.00057479443 -0.00027315384 -17.80199 0 Loop time of 1.28206 on 1 procs for 617 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 = -17.8014787688 -17.8019902739 -17.8019902739 Force two-norm initial, final = 0.128095 4.41721e-06 Force max component initial, final = 0.124658 3.41183e-06 Final line search alpha, max atom move = 1 3.41183e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2008 | 1.2008 | 1.2008 | 0.0 | 93.66 Neigh | 0.015666 | 0.015666 | 0.015666 | 0.0 | 1.22 Comm | 0.01611 | 0.01611 | 0.01611 | 0.0 | 1.26 Output | 0.00010633 | 0.00010633 | 0.00010633 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.05 Other | | 0.04869 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 40 Dangerous builds = 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 : 1264880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264880 -17.796474 -17.796474 6.9226473 -2.4682074 1.9125776 21.323572 -17.796474 0 1264900 -17.796724 -17.796724 -0.35021534 -0.36250713 0.42376575 -1.1119046 -17.796724 0 1265000 -17.796768 -17.796768 0.031096699 0.01655428 -0.0034814244 0.080217241 -17.796768 0 1265100 -17.796769 -17.796769 0.0044673599 -0.0051388784 0.0015435587 0.016997399 -17.796769 0 1265200 -17.796769 -17.796769 -0.010448775 -0.010619247 -0.0032830991 -0.017443979 -17.796769 0 1265300 -17.796769 -17.796769 0.00011750716 9.5130208e-05 -0.0023917102 0.0026491015 -17.796769 0 1265400 -17.796769 -17.796769 6.2952717e-07 1.0662935e-05 -1.582102e-05 7.0466671e-06 -17.796769 0 1265500 -17.796769 -17.796769 8.867694e-08 3.1234611e-07 -1.0004498e-07 5.3729695e-08 -17.796769 0 1265596 -17.796769 -17.796769 3.1430807e-10 2.8330596e-10 4.7510309e-10 1.8451517e-10 -17.796769 0 Loop time of 1.44223 on 1 procs for 716 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7964741781 -17.7967688664 -17.7967688664 Force two-norm initial, final = 0.0931437 1.22486e-11 Force max component initial, final = 0.09076 2.38946e-12 Final line search alpha, max atom move = 0.5 1.19473e-12 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3605 | 1.3605 | 1.3605 | 0.0 | 94.33 Neigh | 0.0087421 | 0.0087421 | 0.0087421 | 0.0 | 0.61 Comm | 0.017261 | 0.017261 | 0.017261 | 0.0 | 1.20 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00067544 | 0.00067544 | 0.00067544 | 0.0 | 0.05 Other | | 0.05494 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1265596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265596 -17.792779 -17.792779 4.2900434 -2.3857829 0.78788874 14.468024 -17.792779 0 1265600 -17.792795 -17.792795 -6.6351153 -10.788266 -11.540624 2.4235435 -17.792795 0 1265700 -17.792932 -17.792932 -0.049900574 -0.33170464 0.37510748 -0.19310456 -17.792932 0 1265800 -17.792932 -17.792932 0.043766835 0.0065679503 0.033593699 0.091138854 -17.792932 0 1265900 -17.792933 -17.792933 -0.0089026432 0.02553815 -0.028960309 -0.02328577 -17.792933 0 1266000 -17.792933 -17.792933 -0.0095329159 -0.047831864 0.0045201933 0.014712924 -17.792933 0 1266100 -17.792933 -17.792933 0.0043298618 0.0073766909 0.0063857566 -0.00077286219 -17.792933 0 1266198 -17.792933 -17.792933 0.00044486213 0.00030585087 0.00031981317 0.00070892235 -17.792933 0 Loop time of 1.17914 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 = -17.7927791567 -17.7929326816 -17.7929326816 Force two-norm initial, final = 0.0635696 3.93924e-06 Force max component initial, final = 0.0615962 3.01815e-06 Final line search alpha, max atom move = 1 3.01815e-06 Iterations, force evaluations = 602 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1117 | 1.1117 | 1.1117 | 0.0 | 94.28 Neigh | 0.0069764 | 0.0069764 | 0.0069764 | 0.0 | 0.59 Comm | 0.01427 | 0.01427 | 0.01427 | 0.0 | 1.21 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.05 Other | | 0.04555 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1266198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266198 -17.790472 -17.790472 2.4059373 -1.7069238 0.24811319 8.6766226 -17.790472 0 1266200 -17.790474 -17.790474 0.02760722 0.50447639 0.45029506 -0.87194979 -17.790474 0 1266300 -17.790528 -17.790528 -0.0049821386 0.017799398 -0.044123113 0.011377299 -17.790528 0 1266400 -17.790528 -17.790528 -0.0063080639 -0.024332174 0.012626353 -0.007218371 -17.790528 0 1266500 -17.790528 -17.790528 -0.0069490779 -0.012354766 -0.0098549129 0.0013624457 -17.790528 0 1266600 -17.790528 -17.790528 -1.926222e-05 -0.00010737724 7.4298175e-05 -2.4707599e-05 -17.790528 0 1266700 -17.790528 -17.790528 -2.1344467e-05 5.9854713e-06 6.1428594e-05 -0.00013144747 -17.790528 0 1266734 -17.790528 -17.790528 -1.4624279e-05 -8.7743024e-06 -1.536646e-05 -1.9732074e-05 -17.790528 0 Loop time of 1.13715 on 1 procs for 536 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 = -17.7904715258 -17.7905279642 -17.7905279642 Force two-norm initial, final = 0.0383403 1.13286e-07 Force max component initial, final = 0.0369468 8.40221e-08 Final line search alpha, max atom move = 1 8.40221e-08 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0745 | 1.0745 | 1.0745 | 0.0 | 94.49 Neigh | 0.0037758 | 0.0037758 | 0.0037758 | 0.0 | 0.33 Comm | 0.014367 | 0.014367 | 0.014367 | 0.0 | 1.26 Output | 9.9659e-05 | 9.9659e-05 | 9.9659e-05 | 0.0 | 0.01 Modify | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.05 Other | | 0.04383 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1266734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266734 -17.789488 -17.789488 1.3394751 -0.47559689 0.34082676 4.1531955 -17.789488 0 1266800 -17.789499 -17.789499 0.0072176842 -0.035575771 0.02151936 0.035709464 -17.789499 0 1266900 -17.789499 -17.789499 0.00053068285 0.00074999351 0.00046778036 0.00037427469 -17.789499 0 1267000 -17.789499 -17.789499 0.00011574641 5.8523245e-05 0.00016529171 0.00012342428 -17.789499 0 1267094 -17.789499 -17.789499 -5.681666e-08 1.2318969e-05 -1.8053529e-05 5.56411e-06 -17.789499 0 Loop time of 0.743715 on 1 procs for 360 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7894876767 -17.7894993581 -17.7894993581 Force two-norm initial, final = 0.0181315 1.42707e-07 Force max component initial, final = 0.0176869 7.68869e-08 Final line search alpha, max atom move = 0.5 3.84434e-08 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70262 | 0.70262 | 0.70262 | 0.0 | 94.47 Neigh | 0.0031438 | 0.0031438 | 0.0031438 | 0.0 | 0.42 Comm | 0.0088117 | 0.0088117 | 0.0088117 | 0.0 | 1.18 Output | 5.0306e-05 | 5.0306e-05 | 5.0306e-05 | 0.0 | 0.01 Modify | 0.00035262 | 0.00035262 | 0.00035262 | 0.0 | 0.05 Other | | 0.02874 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267094 -17.789832 -17.789832 -0.4342532 0.19493475 -0.13288457 -1.3648098 -17.789832 0 1267100 -17.789833 -17.789833 -0.1409552 -0.12553482 -0.17301429 -0.12431649 -17.789833 0 1267200 -17.789833 -17.789833 0.011862137 0.0073321919 0.0064293654 0.021824855 -17.789833 0 1267300 -17.789833 -17.789833 0.010392868 -0.00041601413 -0.0030106058 0.034605223 -17.789833 0 1267400 -17.789833 -17.789833 0.00027228405 -0.0013011492 -0.00014514845 0.0022631498 -17.789833 0 1267445 -17.789833 -17.789833 0.00065037608 0.00048919723 0.00029454487 0.0011673861 -17.789833 0 Loop time of 0.749892 on 1 procs for 351 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 = -17.7898317973 -17.7898330756 -17.7898330756 Force two-norm initial, final = 0.00598611 7.34349e-06 Force max component initial, final = 0.00581251 4.97172e-06 Final line search alpha, max atom move = 1 4.97172e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71076 | 0.71076 | 0.71076 | 0.0 | 94.78 Neigh | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.11 Comm | 0.0088081 | 0.0088081 | 0.0088081 | 0.0 | 1.17 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.05 Other | | 0.02907 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267445 -17.7915 -17.7915 -2.1610871 0.84017074 -0.59286444 -6.7305675 -17.7915 0 1267500 -17.791529 -17.791529 -0.091055695 -0.11108248 -0.0008539208 -0.16123068 -17.791529 0 1267600 -17.79153 -17.79153 -0.077940724 -0.14445671 -0.16526805 0.075902585 -17.79153 0 1267700 -17.791531 -17.791531 -0.030399624 0.077929109 -0.12244964 -0.046678338 -17.791531 0 1267800 -17.791531 -17.791531 0.096171818 0.090167173 0.052469473 0.14587881 -17.791531 0 1267900 -17.791531 -17.791531 0.0030862754 0.004576372 -0.00017607158 0.0048585258 -17.791531 0 1268000 -17.791531 -17.791531 -0.00044132941 -0.00017746271 -0.00062859315 -0.00051793238 -17.791531 0 1268100 -17.791531 -17.791531 3.7284053e-05 -0.00045616036 0.00044400542 0.0001240071 -17.791531 0 1268151 -17.791531 -17.791531 3.4636058e-07 7.5406836e-06 -6.9813257e-06 4.7972377e-07 -17.791531 0 Loop time of 1.48242 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7914995467 -17.7915313133 -17.7915313133 Force two-norm initial, final = 0.0294315 4.53597e-07 Force max component initial, final = 0.0286639 8.69434e-08 Final line search alpha, max atom move = 0.5 4.34717e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4034 | 1.4034 | 1.4034 | 0.0 | 94.67 Neigh | 0.0028982 | 0.0028982 | 0.0028982 | 0.0 | 0.20 Comm | 0.018403 | 0.018403 | 0.018403 | 0.0 | 1.24 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.05 Other | | 0.05685 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1268151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268151 -17.794503 -17.794503 -3.8430849 1.4456249 -1.0449023 -11.929977 -17.794503 0 1268200 -17.794602 -17.794602 1.0329745 0.44234916 2.434994 0.22158023 -17.794602 0 1268300 -17.794605 -17.794605 0.0021551437 0.0012602041 -0.004486766 0.009691993 -17.794605 0 1268400 -17.794605 -17.794605 0.0093754306 0.037323722 0.0090935818 -0.018291012 -17.794605 0 1268500 -17.794605 -17.794605 -0.002498264 -0.0039555404 -0.0014177221 -0.0021215296 -17.794605 0 1268600 -17.794605 -17.794605 -0.00061697966 -0.0013467106 -0.00017566974 -0.00032855868 -17.794605 0 1268678 -17.794605 -17.794605 0.00066082825 0.00065584578 0.00031261907 0.0010140199 -17.794605 0 Loop time of 1.0364 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 = -17.7945027961 -17.7946045517 -17.7946045517 Force two-norm initial, final = 0.0521422 5.33854e-06 Force max component initial, final = 0.0508026 4.31812e-06 Final line search alpha, max atom move = 1 4.31812e-06 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97464 | 0.97464 | 0.97464 | 0.0 | 94.04 Neigh | 0.0080514 | 0.0080514 | 0.0080514 | 0.0 | 0.78 Comm | 0.013513 | 0.013513 | 0.013513 | 0.0 | 1.30 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00052261 | 0.00052261 | 0.00052261 | 0.0 | 0.05 Other | | 0.03958 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1268678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1268678 -17.798855 -17.798855 -5.4703336 1.9999314 -1.490709 -16.920223 -17.798855 0 1268700 -17.799039 -17.799039 0.23431333 0.21329203 0.2550827 0.23456527 -17.799039 0 1268800 -17.799056 -17.799056 -0.053904484 0.3083583 -0.10926016 -0.3608116 -17.799056 0 1268900 -17.799061 -17.799061 -0.37468183 -0.62103943 -0.34404217 -0.15896391 -17.799061 0 1269000 -17.799063 -17.799063 -0.0024130891 0.078007238 0.057413442 -0.14265995 -17.799063 0 1269100 -17.799065 -17.799065 0.0014309376 -0.074574088 0.0071209346 0.071745966 -17.799065 0 1269200 -17.799065 -17.799065 0.021636823 0.043607315 0.026309074 -0.0050059212 -17.799065 0 1269300 -17.799065 -17.799065 0.037764428 0.036477368 0.058194501 0.018621414 -17.799065 0 1269400 -17.799065 -17.799065 0.0012244803 0.0025978849 0.014972638 -0.013897083 -17.799065 0 1269500 -17.799065 -17.799065 2.1774136e-07 -4.3783885e-05 6.3288291e-05 -1.8851181e-05 -17.799065 0 1269600 -17.799065 -17.799065 2.5966545e-06 1.0028717e-05 -4.1060268e-06 1.8672736e-06 -17.799065 0 1269677 -17.799065 -17.799065 -4.697124e-06 -5.0837424e-06 9.4764934e-07 -9.9552789e-06 -17.799065 0 Loop time of 2.03317 on 1 procs for 999 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 = -17.7988551586 -17.7990652411 -17.7990652411 Force two-norm initial, final = 0.073929 4.78767e-08 Force max component initial, final = 0.072042 4.23869e-08 Final line search alpha, max atom move = 1 4.23869e-08 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9215 | 1.9215 | 1.9215 | 0.0 | 94.51 Neigh | 0.0078311 | 0.0078311 | 0.0078311 | 0.0 | 0.39 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 1.26 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.05 Other | | 0.07704 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 18 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269677 -17.804614 -17.804614 -6.3108046 3.4239205 -1.7352211 -20.621113 -17.804614 0 1269700 -17.804911 -17.804911 -0.69305987 0.6064302 -2.9409048 0.25529497 -17.804911 0 1269800 -17.804945 -17.804945 -0.04469245 -0.055117523 -0.094535769 0.015575941 -17.804945 0 1269900 -17.804946 -17.804946 -0.0036329244 -0.010942955 -0.0080156266 0.0080598082 -17.804946 0 1270000 -17.804946 -17.804946 -0.0069707991 -0.0028049645 -0.013829453 -0.0042779794 -17.804946 0 1270100 -17.804946 -17.804946 -0.0018327825 -0.0098695705 -0.0021168912 0.0064881141 -17.804946 0 1270200 -17.804946 -17.804946 -0.0010117635 -0.0021199227 -0.0023357557 0.0014203878 -17.804946 0 1270300 -17.804946 -17.804946 -0.0024211267 -0.0016966801 -0.0057090507 0.0001423509 -17.804946 0 1270318 -17.804946 -17.804946 1.8253883e-05 5.6817285e-05 0.00040124984 -0.00040330548 -17.804946 0 Loop time of 1.33837 on 1 procs for 641 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 = -17.8046136431 -17.8049458619 -17.8049458619 Force two-norm initial, final = 0.0907489 2.83549e-06 Force max component initial, final = 0.0877781 1.71679e-06 Final line search alpha, max atom move = 1 1.71679e-06 Iterations, force evaluations = 641 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2594 | 1.2594 | 1.2594 | 0.0 | 94.10 Neigh | 0.010603 | 0.010603 | 0.010603 | 0.0 | 0.79 Comm | 0.016926 | 0.016926 | 0.016926 | 0.0 | 1.26 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.05 Other | | 0.0507 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 27 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270318 -17.811714 -17.811714 -8.1220339 3.5331432 -2.0877368 -25.811508 -17.811714 0 1270400 -17.812218 -17.812218 0.12989878 -0.7138279 0.47904002 0.62448421 -17.812218 0 1270500 -17.81222 -17.81222 -0.048749226 -0.069853624 -0.055628902 -0.020765152 -17.81222 0 1270600 -17.81222 -17.81222 -0.022602823 -0.011353376 -0.01881365 -0.037641443 -17.81222 0 1270700 -17.81222 -17.81222 -0.00082520945 -0.00059352245 0.00060799703 -0.0024901029 -17.81222 0 1270800 -17.81222 -17.81222 -0.00083824125 -0.0022053415 -0.00053614748 0.00022676528 -17.81222 0 1270900 -17.81222 -17.81222 0.00060643876 -0.00032827223 -0.0018585056 0.0040060942 -17.81222 0 1270960 -17.81222 -17.81222 0.00018729921 -5.2352229e-05 0.00020142433 0.00041282554 -17.81222 0 Loop time of 1.31948 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 = -17.8117136159 -17.8122201724 -17.8122201724 Force two-norm initial, final = 0.112948 2.43508e-06 Force max component initial, final = 0.109844 1.75688e-06 Final line search alpha, max atom move = 1 1.75688e-06 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2376 | 1.2376 | 1.2376 | 0.0 | 93.79 Neigh | 0.014012 | 0.014012 | 0.014012 | 0.0 | 1.06 Comm | 0.017212 | 0.017212 | 0.017212 | 0.0 | 1.30 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00065231 | 0.00065231 | 0.00065231 | 0.0 | 0.05 Other | | 0.04991 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 33 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1270960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270960 -17.820084 -17.820084 -10.105365 2.6734632 -3.3726715 -29.616888 -17.820084 0 1271000 -17.820721 -17.820721 -0.77236748 -0.31758167 -0.97209388 -1.0274269 -17.820721 0 1271100 -17.820765 -17.820765 -0.008176936 -0.020307352 -0.046367297 0.042143841 -17.820765 0 1271200 -17.820765 -17.820765 -0.012560571 -0.0094247643 -0.048068097 0.019811147 -17.820765 0 1271300 -17.820766 -17.820766 -0.0011626851 -0.0012558704 -0.0015693779 -0.00066280683 -17.820766 0 1271400 -17.820766 -17.820766 0.0010513334 0.00084291703 0.00011392868 0.0021971545 -17.820766 0 1271500 -17.820766 -17.820766 -0.00028815211 0.00024549874 -0.000165189 -0.00094476605 -17.820766 0 1271516 -17.820766 -17.820766 3.0320714e-07 -5.7274005e-06 -4.9930624e-05 5.6567646e-05 -17.820766 0 Loop time of 1.13225 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 = -17.8200835863 -17.8207655073 -17.8207655073 Force two-norm initial, final = 0.129341 4.35218e-07 Force max component initial, final = 0.125996 2.40655e-07 Final line search alpha, max atom move = 1 2.40655e-07 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0549 | 1.0549 | 1.0549 | 0.0 | 93.17 Neigh | 0.018529 | 0.018529 | 0.018529 | 0.0 | 1.64 Comm | 0.014651 | 0.014651 | 0.014651 | 0.0 | 1.29 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.01 Modify | 0.00057626 | 0.00057626 | 0.00057626 | 0.0 | 0.05 Other | | 0.04345 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1271516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271516 -17.829473 -17.829473 -11.725526 1.9731381 -4.0813503 -33.068365 -17.829473 0 1271600 -17.830303 -17.830303 0.00025053096 -0.15564557 0.14239276 0.014004405 -17.830303 0 1271700 -17.830311 -17.830311 -0.1708272 0.01050668 -0.099934656 -0.42305364 -17.830311 0 1271800 -17.830312 -17.830312 -0.003344149 -0.001585957 0.0020192184 -0.010465708 -17.830312 0 1271900 -17.830312 -17.830312 -0.0012056298 -0.0020924963 -0.0011529785 -0.00037141458 -17.830312 0 1271988 -17.830312 -17.830312 -2.2121954e-05 -9.9031964e-05 -3.5609275e-05 6.8275375e-05 -17.830312 0 Loop time of 0.960821 on 1 procs for 472 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 = -17.8294733399 -17.8303117552 -17.8303117552 Force two-norm initial, final = 0.144132 9.48948e-07 Force max component initial, final = 0.140624 4.20912e-07 Final line search alpha, max atom move = 1 4.20912e-07 Iterations, force evaluations = 472 943 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89017 | 0.89017 | 0.89017 | 0.0 | 92.65 Neigh | 0.019814 | 0.019814 | 0.019814 | 0.0 | 2.06 Comm | 0.012961 | 0.012961 | 0.012961 | 0.0 | 1.35 Output | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.01 Modify | 0.00044584 | 0.00044584 | 0.00044584 | 0.0 | 0.05 Other | | 0.03736 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1271988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1271988 -17.839314 -17.839314 -11.191078 2.1750632 -3.3538361 -32.394462 -17.839314 0 1272000 -17.84 -17.84 -3.0097247 -2.5436203 -3.0855724 -3.3999815 -17.84 0 1272100 -17.840151 -17.840151 -1.2379952 -1.9932005 -0.39227169 -1.3285135 -17.840151 0 1272200 -17.840156 -17.840156 0.28315003 0.42609048 0.1840255 0.2393341 -17.840156 0 1272300 -17.840156 -17.840156 -0.022387455 -0.032149477 -0.08489973 0.049886842 -17.840156 0 1272400 -17.840156 -17.840156 0.00090762264 0.0033474393 0.0049934671 -0.0056180385 -17.840156 0 1272500 -17.840156 -17.840156 0.00039567693 -0.003707798 0.0032580177 0.0016368111 -17.840156 0 1272600 -17.840156 -17.840156 0.0020928684 -0.002865488 0.0082979204 0.00084617293 -17.840156 0 1272700 -17.840156 -17.840156 0.00015017462 -0.0015578953 0.0016754048 0.00033301442 -17.840156 0 1272800 -17.840156 -17.840156 0.0043241783 0.0068595069 0.0019169743 0.0041960536 -17.840156 0 1272900 -17.840156 -17.840156 0.0019691297 0.0036929426 0.00048042318 0.0017340234 -17.840156 0 1273000 -17.840156 -17.840156 0.00044410472 0.00092181382 -1.0161266e-05 0.0004206616 -17.840156 0 1273045 -17.840156 -17.840156 6.3183826e-08 2.0176062e-07 4.5299309e-08 -5.7508446e-08 -17.840156 0 Loop time of 2.21899 on 1 procs for 1057 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8393141663 -17.8401559342 -17.8401559342 Force two-norm initial, final = 0.141054 3.33402e-07 Force max component initial, final = 0.137698 8.30913e-08 Final line search alpha, max atom move = 0.5 4.15457e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0823 | 2.0823 | 2.0823 | 0.0 | 93.84 Neigh | 0.022404 | 0.022404 | 0.022404 | 0.0 | 1.01 Comm | 0.027674 | 0.027674 | 0.027674 | 0.0 | 1.25 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.01 Modify | 0.0010753 | 0.0010753 | 0.0010753 | 0.0 | 0.05 Other | | 0.0853 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1273045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273045 -17.848529 -17.848529 -9.9410913 2.8621597 -3.2442073 -29.441226 -17.848529 0 1273100 -17.849206 -17.849206 -0.048879553 -0.7477076 2.141782 -1.540713 -17.849206 0 1273200 -17.849229 -17.849229 0.013233189 0.034978598 -0.075414399 0.080135368 -17.849229 0 1273300 -17.849231 -17.849231 0.0043350948 0.10768253 -0.051231648 -0.043445595 -17.849231 0 1273400 -17.849231 -17.849231 0.039380978 0.046129642 0.040064396 0.031948898 -17.849231 0 1273500 -17.849231 -17.849231 -0.037613186 -0.0066514945 -0.069568804 -0.036619259 -17.849231 0 1273600 -17.849231 -17.849231 -0.00036602064 0.011452989 -0.0082810652 -0.0042699853 -17.849231 0 1273700 -17.849231 -17.849231 0.0019122298 0.0021101063 0.0014908133 0.0021357696 -17.849231 0 1273800 -17.849231 -17.849231 -0.00030879812 -0.00043748577 -0.00047921602 -9.69258e-06 -17.849231 0 1273813 -17.849231 -17.849231 5.8884256e-05 8.4455736e-05 8.8140141e-05 4.0568897e-06 -17.849231 0 Loop time of 1.60585 on 1 procs for 768 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8485289749 -17.849231155 -17.849231155 Force two-norm initial, final = 0.128583 7.3416e-07 Force max component initial, final = 0.125093 3.74393e-07 Final line search alpha, max atom move = 1 3.74393e-07 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5061 | 1.5061 | 1.5061 | 0.0 | 93.79 Neigh | 0.018015 | 0.018015 | 0.018015 | 0.0 | 1.12 Comm | 0.019734 | 0.019734 | 0.019734 | 0.0 | 1.23 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00079846 | 0.00079846 | 0.00079846 | 0.0 | 0.05 Other | | 0.06103 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 43 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 : 1273813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273813 -17.855711 -17.855711 -7.5830447 2.5340654 -2.9365131 -22.346686 -17.855711 0 1273900 -17.856108 -17.856108 -0.50593233 -0.56932471 0.13602816 -1.0845004 -17.856108 0 1274000 -17.856113 -17.856113 0.013029389 0.0085744791 0.01234208 0.018171609 -17.856113 0 1274100 -17.856113 -17.856113 0.029300718 0.027569614 0.059534833 0.00079770683 -17.856113 0 1274200 -17.856113 -17.856113 0.046822991 0.06409693 0.03221329 0.044158752 -17.856113 0 1274300 -17.856113 -17.856113 -1.12061e-05 2.6987701e-05 -1.1931641e-05 -4.8674359e-05 -17.856113 0 1274400 -17.856113 -17.856113 -0.00036482834 -0.00049129626 -0.00039831417 -0.00020487459 -17.856113 0 1274499 -17.856113 -17.856113 -1.4775306e-05 -1.3672821e-05 -1.8811382e-05 -1.1841715e-05 -17.856113 0 Loop time of 1.41067 on 1 procs for 686 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 = -17.8557106724 -17.8561128289 -17.8561128289 Force two-norm initial, final = 0.0979877 1.11499e-07 Force max component initial, final = 0.0949148 7.9884e-08 Final line search alpha, max atom move = 1 7.9884e-08 Iterations, force evaluations = 686 1371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3253 | 1.3253 | 1.3253 | 0.0 | 93.95 Neigh | 0.013936 | 0.013936 | 0.013936 | 0.0 | 0.99 Comm | 0.017204 | 0.017204 | 0.017204 | 0.0 | 1.22 Output | 0.00010514 | 0.00010514 | 0.00010514 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.05 Other | | 0.05342 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 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 : 1274499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274499 -17.859222 -17.859222 -3.9083757 0.65300751 -1.8550033 -10.523131 -17.859222 0 1274500 -17.859226 -17.859226 1.3705289 2.8527859 1.7153057 -0.45650495 -17.859226 0 1274600 -17.859309 -17.859309 0.06535072 -0.00094671076 0.0010485496 0.19595032 -17.859309 0 1274700 -17.859309 -17.859309 -0.018012945 -0.0093856911 -0.0045334245 -0.040119719 -17.859309 0 1274800 -17.859309 -17.859309 0.023485666 0.021705878 0.018685933 0.030065185 -17.859309 0 1274900 -17.859309 -17.859309 0.0012457344 0.00036533516 0.0024524422 0.00091942584 -17.859309 0 1275000 -17.859309 -17.859309 3.9282503e-05 -2.6937094e-05 0.00012857682 1.6207784e-05 -17.859309 0 Loop time of 1.05113 on 1 procs for 501 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 = -17.8592224832 -17.8593087524 -17.8593087524 Force two-norm initial, final = 0.046239 1.15969e-06 Force max component initial, final = 0.0446841 5.45925e-07 Final line search alpha, max atom move = 1 5.45925e-07 Iterations, force evaluations = 501 999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9913 | 0.9913 | 0.9913 | 0.0 | 94.31 Neigh | 0.0064518 | 0.0064518 | 0.0064518 | 0.0 | 0.61 Comm | 0.012372 | 0.012372 | 0.012372 | 0.0 | 1.18 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00049949 | 0.00049949 | 0.00049949 | 0.0 | 0.05 Other | | 0.04042 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1275000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275000 -17.857795 -17.857795 1.8402514 0.56329533 -0.33932954 5.2967885 -17.857795 0 1275100 -17.857816 -17.857816 -0.050098127 -0.1572725 0.056771225 -0.049793109 -17.857816 0 1275200 -17.857816 -17.857816 -0.0049995405 -0.0084425849 0.0037019508 -0.010257987 -17.857816 0 1275300 -17.857816 -17.857816 -0.0060951873 -0.015035886 0.0069144849 -0.010164161 -17.857816 0 1275400 -17.857816 -17.857816 4.4671613e-05 9.4228114e-05 0.00016619969 -0.00012641297 -17.857816 0 1275476 -17.857816 -17.857816 1.3372703e-06 4.3088366e-06 1.8832899e-06 -2.1803156e-06 -17.857816 0 Loop time of 1.01201 on 1 procs for 476 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 = -17.8577950478 -17.857816194 -17.857816194 Force two-norm initial, final = 0.0230726 3.85554e-08 Force max component initial, final = 0.0224888 1.82954e-08 Final line search alpha, max atom move = 1 1.82954e-08 Iterations, force evaluations = 476 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95876 | 0.95876 | 0.95876 | 0.0 | 94.74 Neigh | 0.0026021 | 0.0026021 | 0.0026021 | 0.0 | 0.26 Comm | 0.011637 | 0.011637 | 0.011637 | 0.0 | 1.15 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Modify | 0.00052881 | 0.00052881 | 0.00052881 | 0.0 | 0.05 Other | | 0.03841 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275476 -17.851626 -17.851626 7.626931 0.36121301 1.2377496 21.28183 -17.851626 0 1275500 -17.851908 -17.851908 0.54306471 0.51844865 0.36611924 0.74462624 -17.851908 0 1275600 -17.851947 -17.851947 -0.037183076 -0.023832743 -0.048884604 -0.038831881 -17.851947 0 1275700 -17.851947 -17.851947 -0.0072130902 -0.019419228 -0.0078334342 0.0056133914 -17.851947 0 1275800 -17.851947 -17.851947 -0.018519342 0.015374731 -0.0074514062 -0.063481351 -17.851947 0 1275900 -17.851947 -17.851947 -0.012955843 -0.013913778 0.0124943 -0.037448051 -17.851947 0 1276000 -17.851947 -17.851947 3.2899665e-05 0.00017281011 9.7682408e-05 -0.00017179353 -17.851947 0 1276012 -17.851947 -17.851947 9.8371563e-05 0.00082742275 0.00040458105 -0.0009368891 -17.851947 0 Loop time of 1.10382 on 1 procs for 536 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 = -17.851626463 -17.8519474067 -17.8519474067 Force two-norm initial, final = 0.0921608 5.58755e-06 Force max component initial, final = 0.0903622 3.97784e-06 Final line search alpha, max atom move = 1 3.97784e-06 Iterations, force evaluations = 536 1070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0357 | 1.0357 | 1.0357 | 0.0 | 93.83 Neigh | 0.011141 | 0.011141 | 0.011141 | 0.0 | 1.01 Comm | 0.013528 | 0.013528 | 0.013528 | 0.0 | 1.23 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.04277 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1276012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276012 -17.842315 -17.842315 11.304107 -1.6387054 2.2785882 33.272437 -17.842315 0 1276100 -17.843047 -17.843047 -1.3709009 -2.3463258 -1.5614438 -0.20493318 -17.843047 0 1276200 -17.843064 -17.843064 -0.030695362 -0.050465526 0.00086665778 -0.042487217 -17.843064 0 1276300 -17.843064 -17.843064 -0.012023545 -0.040931716 0.017151838 -0.012290759 -17.843064 0 1276400 -17.843064 -17.843064 -0.010183844 -0.0095376514 -0.011473103 -0.0095407768 -17.843064 0 1276500 -17.843064 -17.843064 -0.0069539437 -0.0057667951 -0.0052057674 -0.0098892684 -17.843064 0 1276600 -17.843064 -17.843064 -0.0032957275 -0.0020934775 -0.0015954379 -0.0061982672 -17.843064 0 1276654 -17.843064 -17.843064 -0.0001780015 0.00022684917 6.8577501e-05 -0.00082943118 -17.843064 0 Loop time of 1.35486 on 1 procs for 642 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 = -17.8423153447 -17.8430644197 -17.8430644197 Force two-norm initial, final = 0.144318 3.94067e-06 Force max component initial, final = 0.141307 3.52235e-06 Final line search alpha, max atom move = 1 3.52235e-06 Iterations, force evaluations = 642 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2645 | 1.2645 | 1.2645 | 0.0 | 93.33 Neigh | 0.020014 | 0.020014 | 0.020014 | 0.0 | 1.48 Comm | 0.017318 | 0.017318 | 0.017318 | 0.0 | 1.28 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00065613 | 0.00065613 | 0.00065613 | 0.0 | 0.05 Other | | 0.05224 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 1276654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276654 -17.831703 -17.831703 13.418833 -2.4971612 2.8809668 39.872694 -17.831703 0 1276700 -17.832678 -17.832678 -0.32522328 0.47578665 -0.33691499 -1.1145415 -17.832678 0 1276800 -17.832715 -17.832715 -0.38275895 -0.68243033 -0.18399554 -0.28185097 -17.832715 0 1276900 -17.832719 -17.832719 -0.21911255 -0.42801086 -0.025976007 -0.20335078 -17.832719 0 1277000 -17.832723 -17.832723 -0.2170542 -0.28946908 -0.32299602 -0.038697504 -17.832723 0 1277100 -17.832735 -17.832735 0.0024071686 0.024442512 -0.0032138474 -0.014007158 -17.832735 0 1277200 -17.832735 -17.832735 -6.1712837e-05 0.00095382724 -9.845039e-06 -0.0011291207 -17.832735 0 1277269 -17.832735 -17.832735 1.2031674e-06 5.4768455e-06 -1.562993e-05 1.3762586e-05 -17.832735 0 Loop time of 1.30251 on 1 procs for 615 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 = -17.8317032465 -17.8327354454 -17.8327354454 Force two-norm initial, final = 0.17311 9.16632e-08 Force max component initial, final = 0.169399 6.6427e-08 Final line search alpha, max atom move = 1 6.6427e-08 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2158 | 1.2158 | 1.2158 | 0.0 | 93.34 Neigh | 0.019193 | 0.019193 | 0.019193 | 0.0 | 1.47 Comm | 0.01702 | 0.01702 | 0.01702 | 0.0 | 1.31 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.05 Other | | 0.04976 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 1277269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277269 -17.821175 -17.821175 14.179668 -2.1170644 3.0557534 41.600315 -17.821175 0 1277300 -17.822159 -17.822159 0.46431239 0.79597513 0.60078165 -0.0038196236 -17.822159 0 1277400 -17.822269 -17.822269 -0.14647835 0.041415421 -0.45932779 -0.021522692 -17.822269 0 1277500 -17.822272 -17.822272 0.076425899 0.029725966 0.13518036 0.064371369 -17.822272 0 1277600 -17.822272 -17.822272 0.0080638159 0.0091555989 0.0052830907 0.0097527582 -17.822272 0 1277700 -17.822272 -17.822272 -0.014736389 -0.012995241 -0.019444526 -0.0117694 -17.822272 0 1277800 -17.822272 -17.822272 -0.010083065 0.0086664966 -0.020980173 -0.017935519 -17.822272 0 1277875 -17.822272 -17.822272 0.00015522329 0.00018549105 -0.00011951403 0.00039969286 -17.822272 0 Loop time of 1.28785 on 1 procs for 606 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 = -17.8211747183 -17.8222718645 -17.8222718645 Force two-norm initial, final = 0.180509 2.19901e-06 Force max component initial, final = 0.176813 1.69873e-06 Final line search alpha, max atom move = 1 1.69873e-06 Iterations, force evaluations = 606 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1936 | 1.1936 | 1.1936 | 0.0 | 92.68 Neigh | 0.027618 | 0.027618 | 0.027618 | 0.0 | 2.14 Comm | 0.016852 | 0.016852 | 0.016852 | 0.0 | 1.31 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.05 Other | | 0.04903 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1277875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1277875 -17.827602 -17.827602 -6.4684946 -1.3957445 1.1674231 -19.177162 -17.827602 0 1277900 -17.827847 -17.827847 -1.6533399 -2.7103554 -3.914535 1.6648706 -17.827847 0 1278000 -17.827879 -17.827879 -0.1136545 -0.086558449 -0.13716945 -0.11723559 -17.827879 0 1278100 -17.827879 -17.827879 -0.044275086 -0.031465214 -0.03336883 -0.067991214 -17.827879 0 1278200 -17.827879 -17.827879 -0.0052077877 -0.0085947969 -0.0084268564 0.0013982902 -17.827879 0 1278300 -17.827879 -17.827879 0.010507783 0.013085403 0.0097534736 0.0086844734 -17.827879 0 1278400 -17.827879 -17.827879 -6.2454947e-06 4.775323e-05 8.9877767e-06 -7.5477491e-05 -17.827879 0 1278442 -17.827879 -17.827879 3.0293129e-07 -1.2748454e-05 1.0400101e-07 1.3553247e-05 -17.827879 0 Loop time of 1.18273 on 1 procs for 567 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 = -17.8276024788 -17.827878951 -17.827878951 Force two-norm initial, final = 0.0832499 1.44805e-07 Force max component initial, final = 0.0815452 5.76325e-08 Final line search alpha, max atom move = 1 5.76325e-08 Iterations, force evaluations = 567 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.108 | 1.108 | 1.108 | 0.0 | 93.68 Neigh | 0.013412 | 0.013412 | 0.013412 | 0.0 | 1.13 Comm | 0.015059 | 0.015059 | 0.015059 | 0.0 | 1.27 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.05 Other | | 0.04553 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1278442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278442 -17.817306 -17.817306 12.694928 -3.6933987 3.5111445 38.267037 -17.817306 0 1278500 -17.818188 -17.818188 0.97406707 0.22510944 1.4942276 1.2028642 -17.818188 0 1278600 -17.818225 -17.818225 -0.0062802653 -0.12059505 0.38603083 -0.28427657 -17.818225 0 1278700 -17.81823 -17.81823 -0.1510021 0.049511101 -0.20431827 -0.29819913 -17.81823 0 1278800 -17.818232 -17.818232 -0.3818036 -0.85295621 0.04482339 -0.33727797 -17.818232 0 1278900 -17.818235 -17.818235 0.0075839254 0.0099103807 0.0040467467 0.0087946489 -17.818235 0 1279000 -17.818235 -17.818235 0.0010819048 0.0016921032 0.00042852154 0.0011250896 -17.818235 0 1279004 -17.818235 -17.818235 0.00036709597 0.00011254146 0.0005822504 0.00040649604 -17.818235 0 Loop time of 1.1849 on 1 procs for 562 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 = -17.817305503 -17.8182346597 -17.8182346597 Force two-norm initial, final = 0.166822 5.67797e-06 Force max component initial, final = 0.16268 2.47614e-06 Final line search alpha, max atom move = 1 2.47614e-06 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0961 | 1.0961 | 1.0961 | 0.0 | 92.51 Neigh | 0.028318 | 0.028318 | 0.028318 | 0.0 | 2.39 Comm | 0.015481 | 0.015481 | 0.015481 | 0.0 | 1.31 Output | 0.00011373 | 0.00011373 | 0.00011373 | 0.0 | 0.01 Modify | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.05 Other | | 0.04431 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1279004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279004 -17.808803 -17.808803 11.453371 -3.8075331 3.3701926 34.797455 -17.808803 0 1279100 -17.809556 -17.809556 -1.0304645 -0.4140522 2.6833685 -5.3607096 -17.809556 0 1279200 -17.809568 -17.809568 0.19541233 0.018746627 0.23750952 0.32998085 -17.809568 0 1279300 -17.809568 -17.809568 0.036965882 0.071645783 0.046144577 -0.0068927127 -17.809568 0 1279400 -17.809568 -17.809568 0.0028506773 0.0028692525 0.0028782544 0.002804525 -17.809568 0 1279500 -17.809568 -17.809568 -0.0020892321 -0.0033397104 0.003441435 -0.0063694209 -17.809568 0 1279600 -17.809568 -17.809568 -0.0019221767 -6.9927697e-05 -0.0045413501 -0.0011552521 -17.809568 0 1279700 -17.809568 -17.809568 -0.00091867071 -0.0034737775 0.00095505806 -0.00023729268 -17.809568 0 1279800 -17.809568 -17.809568 -0.00025023948 0.0025729367 -0.0016645526 -0.0016591025 -17.809568 0 1279900 -17.809568 -17.809568 2.3419884e-06 -2.4306131e-06 1.2982388e-05 -3.5258097e-06 -17.809568 0 1279933 -17.809568 -17.809568 -8.0521226e-07 -1.1872259e-06 -1.0275905e-06 -2.0082033e-07 -17.809568 0 Loop time of 1.91479 on 1 procs for 929 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 = -17.8088027192 -17.8095682504 -17.8095682504 Force two-norm initial, final = 0.151963 1.24144e-08 Force max component initial, final = 0.147992 5.05175e-09 Final line search alpha, max atom move = 1 5.05175e-09 Iterations, force evaluations = 929 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8005 | 1.8005 | 1.8005 | 0.0 | 94.03 Neigh | 0.01663 | 0.01663 | 0.01663 | 0.0 | 0.87 Comm | 0.023093 | 0.023093 | 0.023093 | 0.0 | 1.21 Output | 0.00017357 | 0.00017357 | 0.00017357 | 0.0 | 0.01 Modify | 0.00091672 | 0.00091672 | 0.00091672 | 0.0 | 0.05 Other | | 0.07344 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1279933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279933 -17.801691 -17.801691 9.7234781 -3.1878071 2.5433525 29.814889 -17.801691 0 1280000 -17.802263 -17.802263 -0.14392887 -0.066791598 -0.12222377 -0.24277124 -17.802263 0 1280100 -17.802272 -17.802272 -0.034911687 -0.0074564484 -0.068387966 -0.028890646 -17.802272 0 1280200 -17.802273 -17.802273 -0.10170378 -0.023425189 -0.20511859 -0.07656756 -17.802273 0 1280300 -17.802273 -17.802273 0.006302588 0.0056203263 0.0045744852 0.0087129524 -17.802273 0 1280400 -17.802273 -17.802273 0.0030757492 0.0017868694 0.0019464886 0.0054938896 -17.802273 0 1280500 -17.802273 -17.802273 7.366519e-05 -6.0581198e-06 0.0002673278 -4.027411e-05 -17.802273 0 1280592 -17.802273 -17.802273 2.7682391e-06 1.1370454e-06 -1.5708868e-05 2.287654e-05 -17.802273 0 Loop time of 1.33236 on 1 procs for 659 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 = -17.8016908042 -17.802272731 -17.802272731 Force two-norm initial, final = 0.13005 1.24369e-07 Force max component initial, final = 0.126854 9.73324e-08 Final line search alpha, max atom move = 1 9.73324e-08 Iterations, force evaluations = 659 1317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.252 | 1.252 | 1.252 | 0.0 | 93.97 Neigh | 0.012013 | 0.012013 | 0.012013 | 0.0 | 0.90 Comm | 0.017105 | 0.017105 | 0.017105 | 0.0 | 1.28 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00067377 | 0.00067377 | 0.00067377 | 0.0 | 0.05 Other | | 0.0505 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280592 -17.796026 -17.796026 7.8308914 -2.6753641 1.9975513 24.170487 -17.796026 0 1280600 -17.796283 -17.796283 -1.0650349 -1.0881974 -1.1147315 -0.99217598 -17.796283 0 1280700 -17.796399 -17.796399 0.12607365 0.32636532 0.0038940355 0.047961602 -17.796399 0 1280800 -17.7964 -17.7964 0.022420821 -0.010656153 0.14138845 -0.063469839 -17.7964 0 1280900 -17.796401 -17.796401 0.099343073 0.086437295 0.18555378 0.026038145 -17.796401 0 1281000 -17.796402 -17.796402 -0.022314418 -0.0056366336 -0.045304616 -0.016002005 -17.796402 0 1281100 -17.796402 -17.796402 -1.6250942e-05 -0.00015596016 0.00023783542 -0.00013062808 -17.796402 0 1281130 -17.796402 -17.796402 3.2821528e-05 -1.1404562e-05 2.4732475e-05 8.5136673e-05 -17.796402 0 Loop time of 1.11819 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 = -17.7960260055 -17.7964015464 -17.7964015464 Force two-norm initial, final = 0.105461 7.92774e-07 Force max component initial, final = 0.102876 3.62361e-07 Final line search alpha, max atom move = 1 3.62361e-07 Iterations, force evaluations = 538 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0503 | 1.0503 | 1.0503 | 0.0 | 93.93 Neigh | 0.011152 | 0.011152 | 0.011152 | 0.0 | 1.00 Comm | 0.013732 | 0.013732 | 0.013732 | 0.0 | 1.23 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.05 Other | | 0.04236 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 28 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1281130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281130 -17.791691 -17.791691 5.9472469 -2.0855331 1.4999502 18.427324 -17.791691 0 1281200 -17.791906 -17.791906 0.025303038 -0.21939305 0.3195011 -0.024198931 -17.791906 0 1281300 -17.791911 -17.791911 0.10406723 -0.10214151 0.20596526 0.20837792 -17.791911 0 1281400 -17.791912 -17.791912 -0.0080924343 -0.021782777 0.010148968 -0.012643494 -17.791912 0 1281500 -17.791912 -17.791912 0.041323961 0.043613885 0.029603164 0.050754834 -17.791912 0 1281600 -17.791912 -17.791912 -0.00013373024 -0.00016518572 0.00074363719 -0.00097964219 -17.791912 0 1281700 -17.791912 -17.791912 3.6582701e-06 -6.4401669e-05 -5.882659e-05 0.00013420307 -17.791912 0 1281759 -17.791912 -17.791912 1.6900961e-05 6.8381693e-05 -1.1930293e-07 -1.7559506e-05 -17.791912 0 Loop time of 1.33697 on 1 procs for 629 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 = -17.7916911388 -17.791911736 -17.791911736 Force two-norm initial, final = 0.0804194 8.95519e-07 Force max component initial, final = 0.0784539 2.91206e-07 Final line search alpha, max atom move = 1 2.91206e-07 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2596 | 1.2596 | 1.2596 | 0.0 | 94.21 Neigh | 0.0097883 | 0.0097883 | 0.0097883 | 0.0 | 0.73 Comm | 0.016186 | 0.016186 | 0.016186 | 0.0 | 1.21 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00060487 | 0.00060487 | 0.00060487 | 0.0 | 0.05 Other | | 0.05067 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1281759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281759 -17.788737 -17.788737 3.3070838 -2.0082979 0.42279585 11.506754 -17.788737 0 1281800 -17.788828 -17.788828 0.088156813 -0.60210021 1.3850398 -0.51846911 -17.788828 0 1281900 -17.788832 -17.788832 -0.0022025471 -0.036719939 0.012687775 0.017424522 -17.788832 0 1282000 -17.788832 -17.788832 0.0027953596 0.0071449122 -0.00088368641 0.0021248531 -17.788832 0 1282100 -17.788832 -17.788832 -0.00016017552 -0.00024366228 7.4684363e-07 -0.00023761113 -17.788832 0 1282133 -17.788832 -17.788832 -0.0003269453 -0.00021703164 -0.00058595152 -0.00017785273 -17.788832 0 Loop time of 0.789307 on 1 procs for 374 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 = -17.7887366688 -17.7888320557 -17.7888320557 Force two-norm initial, final = 0.0506252 2.79264e-06 Force max component initial, final = 0.0490006 2.49554e-06 Final line search alpha, max atom move = 1 2.49554e-06 Iterations, force evaluations = 374 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74339 | 0.74339 | 0.74339 | 0.0 | 94.18 Neigh | 0.005255 | 0.005255 | 0.005255 | 0.0 | 0.67 Comm | 0.0094759 | 0.0094759 | 0.0094759 | 0.0 | 1.20 Output | 6.7711e-05 | 6.7711e-05 | 6.7711e-05 | 0.0 | 0.01 Modify | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.05 Other | | 0.03072 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1282133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282133 -17.78711 -17.78711 2.2208298 -0.79091234 0.53030863 6.9230931 -17.78711 0 1282200 -17.787141 -17.787141 0.10807501 0.16582914 0.12123017 0.037165731 -17.787141 0 1282300 -17.787142 -17.787142 -0.020728834 -0.0053013716 -0.030311189 -0.026573941 -17.787142 0 1282400 -17.787142 -17.787142 -0.072098354 -0.053086872 -0.13439903 -0.028809163 -17.787142 0 1282500 -17.787142 -17.787142 0.035781072 0.095087671 0.026719035 -0.014463489 -17.787142 0 1282600 -17.787142 -17.787142 -0.009498171 -0.011570858 0.0016484271 -0.018572082 -17.787142 0 1282700 -17.787142 -17.787142 -0.00020042606 -0.00062242429 -0.00011903467 0.00014018079 -17.787142 0 1282800 -17.787142 -17.787142 0.00020864764 0.00023822266 0.00011993825 0.00026778201 -17.787142 0 1282839 -17.787142 -17.787142 -5.165188e-07 3.3346367e-07 -1.0234652e-06 -8.595549e-07 -17.787142 0 Loop time of 1.41934 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7871099353 -17.7871420261 -17.7871420261 Force two-norm initial, final = 0.0302107 2.51302e-07 Force max component initial, final = 0.0294853 4.78292e-08 Final line search alpha, max atom move = 0.5 2.39146e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3432 | 1.3432 | 1.3432 | 0.0 | 94.64 Neigh | 0.0029364 | 0.0029364 | 0.0029364 | 0.0 | 0.21 Comm | 0.016886 | 0.016886 | 0.016886 | 0.0 | 1.19 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.05 Other | | 0.05548 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282839 -17.786803 -17.786803 0.43472747 -0.13056312 0.089603317 1.3451422 -17.786803 0 1282900 -17.786804 -17.786804 -0.028874186 -0.0035860854 -0.039688556 -0.043347917 -17.786804 0 1283000 -17.786805 -17.786805 0.0090867472 0.0018340242 0.023120403 0.0023058149 -17.786805 0 1283100 -17.786805 -17.786805 0.0032601686 0.0030251944 0.0024787405 0.0042765709 -17.786805 0 1283152 -17.786805 -17.786805 -0.00044618742 -0.0012799862 -0.0015946217 0.0015360457 -17.786805 0 Loop time of 0.650474 on 1 procs for 313 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 = -17.7868032761 -17.7868045102 -17.7868045102 Force two-norm initial, final = 0.00585611 1.10517e-05 Force max component initial, final = 0.00572944 6.79217e-06 Final line search alpha, max atom move = 1 6.79217e-06 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61643 | 0.61643 | 0.61643 | 0.0 | 94.77 Neigh | 0.000705 | 0.000705 | 0.000705 | 0.0 | 0.11 Comm | 0.0079901 | 0.0079901 | 0.0079901 | 0.0 | 1.23 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.05 Other | | 0.02498 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283152 -17.787805 -17.787805 -1.3048557 0.51007198 -0.33862191 -4.0860172 -17.787805 0 1283200 -17.787816 -17.787816 0.014217898 0.028313665 0.0205772 -0.0062371693 -17.787816 0 1283300 -17.787816 -17.787816 0.0010301744 0.00071092011 0.00012699237 0.0022526107 -17.787816 0 1283400 -17.787816 -17.787816 0.0012125357 0.0014992107 0.0017143595 0.00042403681 -17.787816 0 1283500 -17.787816 -17.787816 0.0001517254 0.00025511128 0.00011824662 8.1818304e-05 -17.787816 0 1283595 -17.787816 -17.787816 -9.9062365e-07 -1.7625161e-06 7.9137678e-08 -1.2884925e-06 -17.787816 0 Loop time of 0.863684 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.7878048643 -17.7878164423 -17.7878164423 Force two-norm initial, final = 0.0178605 1.39753e-08 Force max component initial, final = 0.0174041 7.50687e-09 Final line search alpha, max atom move = 0.5 3.75344e-09 Iterations, force evaluations = 443 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81703 | 0.81703 | 0.81703 | 0.0 | 94.60 Neigh | 0.0022118 | 0.0022118 | 0.0022118 | 0.0 | 0.26 Comm | 0.011086 | 0.011086 | 0.011086 | 0.0 | 1.28 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.05 Other | | 0.03283 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1283595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283595 -17.790124 -17.790124 -2.9994367 1.1206129 -0.75364601 -9.365277 -17.790124 0 1283600 -17.790165 -17.790165 -1.0060387 0.38673585 0.60593733 -4.0107891 -17.790165 0 1283700 -17.790185 -17.790185 0.018739132 0.010901244 0.0041325868 0.041183566 -17.790185 0 1283800 -17.790186 -17.790186 0.038297058 0.0042838003 -0.037955148 0.14856252 -17.790186 0 1283900 -17.790186 -17.790186 0.0090287564 0.0058677027 0.0071233885 0.014095178 -17.790186 0 1284000 -17.790186 -17.790186 0.010528112 -0.0018453787 0.019648052 0.013781661 -17.790186 0 1284100 -17.790186 -17.790186 0.00017956377 0.00013268793 9.2882879e-05 0.00031312049 -17.790186 0 1284200 -17.790186 -17.790186 -1.9427714e-07 2.279717e-05 -1.9564906e-05 -3.8150951e-06 -17.790186 0 1284300 -17.790186 -17.790186 -3.6304693e-10 -1.3155224e-09 6.6920914e-10 -4.4282756e-10 -17.790186 0 1284301 -17.790186 -17.790186 -3.6304693e-10 -1.3155224e-09 6.6920914e-10 -4.4282756e-10 -17.790186 0 Loop time of 1.47016 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7901237656 -17.7901857126 -17.7901857126 Force two-norm initial, final = 0.0409042 2.18598e-09 Force max component initial, final = 0.0398886 4.88858e-10 Final line search alpha, max atom move = 0.5 2.44429e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3901 | 1.3901 | 1.3901 | 0.0 | 94.56 Neigh | 0.0049293 | 0.0049293 | 0.0049293 | 0.0 | 0.34 Comm | 0.018362 | 0.018362 | 0.018362 | 0.0 | 1.25 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00072193 | 0.00072193 | 0.00072193 | 0.0 | 0.05 Other | | 0.05589 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1284301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284301 -17.793776 -17.793776 -4.6496287 1.6832275 -1.1638339 -14.46828 -17.793776 0 1284400 -17.793928 -17.793928 -0.21884722 0.32365297 -0.22219209 -0.75800254 -17.793928 0 1284500 -17.793933 -17.793933 0.082432333 0.31698424 0.2161943 -0.28588154 -17.793933 0 1284600 -17.793934 -17.793934 -0.090791334 -0.20812445 0.038396528 -0.10264608 -17.793934 0 1284700 -17.793934 -17.793934 0.030118154 0.081006386 -0.11448467 0.12383274 -17.793934 0 1284800 -17.793934 -17.793934 -5.8729015e-05 -0.00027238471 -1.4522943e-05 0.00011072061 -17.793934 0 1284876 -17.793934 -17.793934 1.5456366e-05 -2.1631051e-05 2.405325e-05 4.39469e-05 -17.793934 0 Loop time of 1.18377 on 1 procs for 575 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.793776471 -17.7939340679 -17.7939340679 Force two-norm initial, final = 0.0631671 8.08072e-07 Force max component initial, final = 0.0616159 1.87155e-07 Final line search alpha, max atom move = 0.5 9.35774e-08 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1102 | 1.1102 | 1.1102 | 0.0 | 93.79 Neigh | 0.011928 | 0.011928 | 0.011928 | 0.0 | 1.01 Comm | 0.015164 | 0.015164 | 0.015164 | 0.0 | 1.28 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.01 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.05 Other | | 0.04585 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1284876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284876 -17.798809 -17.798809 -6.2661681 2.1955732 -1.5819826 -19.412095 -17.798809 0 1284900 -17.799053 -17.799053 0.55829662 -0.68294949 1.5966209 0.76121848 -17.799053 0 1285000 -17.799081 -17.799081 0.72581596 0.089293424 1.6678169 0.42033762 -17.799081 0 1285100 -17.799085 -17.799085 -0.017085988 -0.17738021 -0.022346265 0.14846851 -17.799085 0 1285200 -17.799085 -17.799085 0.06177446 0.10801124 0.065877694 0.011434444 -17.799085 0 1285300 -17.799085 -17.799085 -0.003653362 -0.0057336597 -0.003230047 -0.0019963791 -17.799085 0 1285400 -17.799085 -17.799085 0.0017837755 -0.00023471758 0.0025108906 0.0030751536 -17.799085 0 1285500 -17.799085 -17.799085 -2.0184549e-05 0.00020803898 0.00019449414 -0.00046308677 -17.799085 0 1285515 -17.799085 -17.799085 0.00015898183 0.00036881289 -0.0004256303 0.00053376289 -17.799085 0 Loop time of 1.34258 on 1 procs for 639 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 = -17.7988089942 -17.799085497 -17.799085497 Force two-norm initial, final = 0.0847226 3.30761e-06 Force max component initial, final = 0.0826525 2.27267e-06 Final line search alpha, max atom move = 1 2.27267e-06 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.258 | 1.258 | 1.258 | 0.0 | 93.70 Neigh | 0.015878 | 0.015878 | 0.015878 | 0.0 | 1.18 Comm | 0.017388 | 0.017388 | 0.017388 | 0.0 | 1.30 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.05 Other | | 0.05053 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1285515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285515 -17.805243 -17.805243 -7.0578305 3.5383696 -1.7792291 -22.932632 -17.805243 0 1285600 -17.805651 -17.805651 0.019822397 -0.18547898 0.23484443 0.010101737 -17.805651 0 1285700 -17.805655 -17.805655 -0.028152496 -0.022079241 -0.02264869 -0.039729558 -17.805655 0 1285800 -17.805655 -17.805655 0.0016359401 0.0020622106 0.00039355618 0.0024520536 -17.805655 0 1285900 -17.805655 -17.805655 -0.010007248 -0.014961654 -0.00077710794 -0.014282981 -17.805655 0 1286000 -17.805655 -17.805655 -0.00029194265 0.00084106083 -0.0011426299 -0.00057425892 -17.805655 0 1286100 -17.805655 -17.805655 0.00085908958 0.0011655307 0.00092837394 0.00048336414 -17.805655 0 1286200 -17.805655 -17.805655 0.00049360915 0.00026582764 0.00026413121 0.00095086862 -17.805655 0 1286221 -17.805655 -17.805655 7.0036361e-08 2.0320426e-07 -2.0929331e-07 2.1619813e-07 -17.805655 0 Loop time of 1.45552 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8052433311 -17.8056552687 -17.8056552687 Force two-norm initial, final = 0.100679 1.57057e-07 Force max component initial, final = 0.0976174 3.3564e-08 Final line search alpha, max atom move = 0.5 1.6782e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3632 | 1.3632 | 1.3632 | 0.0 | 93.66 Neigh | 0.017296 | 0.017296 | 0.017296 | 0.0 | 1.19 Comm | 0.018866 | 0.018866 | 0.018866 | 0.0 | 1.30 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0007205 | 0.0007205 | 0.0007205 | 0.0 | 0.05 Other | | 0.05529 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1286221 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286221 -17.812973 -17.812973 -8.7939092 3.5631421 -2.0807578 -27.864112 -17.812973 0 1286300 -17.813563 -17.813563 -0.085733142 -0.12748125 -0.11941394 -0.010304235 -17.813563 0 1286400 -17.813573 -17.813573 0.00011242144 -0.0053856541 0.0023614184 0.0033615 -17.813573 0 1286500 -17.813573 -17.813573 -0.0064558848 -0.010971883 -0.002842995 -0.0055527766 -17.813573 0 1286600 -17.813573 -17.813573 -0.00052177761 -0.00034772559 -0.00028814105 -0.00092946619 -17.813573 0 1286700 -17.813573 -17.813573 -1.4586447e-06 2.5895399e-06 -3.2316854e-05 2.535138e-05 -17.813573 0 1286760 -17.813573 -17.813573 3.8654929e-06 5.7185708e-07 2.056395e-05 -9.5393289e-06 -17.813573 0 Loop time of 1.12457 on 1 procs for 539 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 = -17.8129733222 -17.8135731948 -17.8135731948 Force two-norm initial, final = 0.121737 9.85347e-08 Force max component initial, final = 0.118575 8.74814e-08 Final line search alpha, max atom move = 1 8.74814e-08 Iterations, force evaluations = 539 1075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0478 | 1.0478 | 1.0478 | 0.0 | 93.17 Neigh | 0.01879 | 0.01879 | 0.01879 | 0.0 | 1.67 Comm | 0.014875 | 0.014875 | 0.014875 | 0.0 | 1.32 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.05 Other | | 0.0424 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286760 -17.821925 -17.821925 -11.053659 1.8747056 -2.7641861 -32.271498 -17.821925 0 1286800 -17.822669 -17.822669 -0.90521558 0.1044645 -1.2452748 -1.5748365 -17.822669 0 1286900 -17.822713 -17.822713 0.098982638 0.25523459 0.040174951 0.0015383733 -17.822713 0 1287000 -17.822714 -17.822714 0.035839502 0.10211551 -0.050061822 0.055464822 -17.822714 0 1287100 -17.822714 -17.822714 0.011266753 -0.019950997 0.040026963 0.013724294 -17.822714 0 1287200 -17.822715 -17.822715 -0.007229118 -0.0027535736 -0.014602765 -0.0043310157 -17.822715 0 1287300 -17.822715 -17.822715 0.0086335264 0.0022608289 0.0019628916 0.021676859 -17.822715 0 1287400 -17.822715 -17.822715 6.0765136e-05 9.7973078e-05 0.00024396624 -0.00015964391 -17.822715 0 1287469 -17.822715 -17.822715 1.7778432e-08 -6.6369102e-07 -6.6390722e-07 1.3809335e-06 -17.822715 0 Loop time of 1.48853 on 1 procs for 709 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8219250853 -17.8227146779 -17.8227146779 Force two-norm initial, final = 0.140126 1.60236e-08 Force max component initial, final = 0.13728 5.8745e-09 Final line search alpha, max atom move = 0.5 2.93725e-09 Iterations, force evaluations = 709 1417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3897 | 1.3897 | 1.3897 | 0.0 | 93.36 Neigh | 0.022119 | 0.022119 | 0.022119 | 0.0 | 1.49 Comm | 0.01875 | 0.01875 | 0.01875 | 0.0 | 1.26 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.05 Other | | 0.05709 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1287469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287469 -17.831767 -17.831767 -11.000199 3.0127492 -2.9737577 -33.039588 -17.831767 0 1287500 -17.83255 -17.83255 -0.58015493 -1.5947103 0.35982079 -0.50557527 -17.83255 0 1287600 -17.832636 -17.832636 -0.058975278 -0.14976705 -0.10220175 0.075042966 -17.832636 0 1287700 -17.832638 -17.832638 0.043710668 0.068631126 0.04593452 0.016566357 -17.832638 0 1287800 -17.832639 -17.832639 -0.0074642202 -0.0056981058 -0.0053724924 -0.011322062 -17.832639 0 1287900 -17.832639 -17.832639 0.00013780153 0.0010867947 -0.00035179105 -0.0003215991 -17.832639 0 1288000 -17.832639 -17.832639 0.00030863094 0.00066681801 -0.00032046241 0.00057953722 -17.832639 0 1288100 -17.832639 -17.832639 -0.00087684674 -0.00079619814 -0.001626019 -0.00020832308 -17.832639 0 1288200 -17.832639 -17.832639 -8.9069178e-05 -3.7621312e-05 -4.0686789e-05 -0.00018889943 -17.832639 0 1288255 -17.832639 -17.832639 0.000135349 -4.1263486e-06 0.00020651281 0.00020366054 -17.832639 0 Loop time of 1.65996 on 1 procs for 786 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8317670946 -17.8326385779 -17.8326385779 Force two-norm initial, final = 0.143949 1.28988e-06 Force max component initial, final = 0.140487 8.778e-07 Final line search alpha, max atom move = 1 8.778e-07 Iterations, force evaluations = 786 1569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5552 | 1.5552 | 1.5552 | 0.0 | 93.69 Neigh | 0.019109 | 0.019109 | 0.019109 | 0.0 | 1.15 Comm | 0.020725 | 0.020725 | 0.020725 | 0.0 | 1.25 Output | 0.00016928 | 0.00016928 | 0.00016928 | 0.0 | 0.01 Modify | 0.00078201 | 0.00078201 | 0.00078201 | 0.0 | 0.05 Other | | 0.064 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1288255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288255 -17.841742 -17.841742 -11.272903 1.7850127 -3.0441886 -32.559532 -17.841742 0 1288300 -17.842557 -17.842557 0.25251641 -0.95695732 2.4439896 -0.72948306 -17.842557 0 1288400 -17.842593 -17.842593 -0.2226949 -0.21583499 -0.086250051 -0.36599967 -17.842593 0 1288500 -17.842596 -17.842596 -0.021573828 0.0026410688 -0.12070431 0.05334176 -17.842596 0 1288600 -17.842596 -17.842596 -0.12840771 -0.17668608 -0.050552462 -0.15798458 -17.842596 0 1288700 -17.842597 -17.842597 0.0015732602 0.0041530869 -0.0012919403 0.001858634 -17.842597 0 1288800 -17.842597 -17.842597 0.0031669203 0.0012421907 -0.0036257134 0.011884284 -17.842597 0 1288900 -17.842597 -17.842597 0.0014607646 7.0723665e-05 0.0025998298 0.0017117404 -17.842597 0 1288961 -17.842597 -17.842597 4.2280104e-07 -9.2489523e-08 6.8872922e-07 6.7216341e-07 -17.842597 0 Loop time of 1.51064 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8417415978 -17.8425967786 -17.8425967786 Force two-norm initial, final = 0.141538 3.20997e-07 Force max component initial, final = 0.138386 7.49845e-08 Final line search alpha, max atom move = 0.5 3.74923e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4156 | 1.4156 | 1.4156 | 0.0 | 93.71 Neigh | 0.017952 | 0.017952 | 0.017952 | 0.0 | 1.19 Comm | 0.018688 | 0.018688 | 0.018688 | 0.0 | 1.24 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.05 Other | | 0.0576 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1288961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288961 -17.85066 -17.85066 -8.8075082 3.5150237 -2.729586 -27.207962 -17.85066 0 1289000 -17.851258 -17.851258 -0.010856341 0.22927493 -0.22538645 -0.036457496 -17.851258 0 1289100 -17.851304 -17.851304 -0.90264667 -0.88875379 -1.3959809 -0.42320535 -17.851304 0 1289200 -17.851308 -17.851308 0.071886975 0.0068916345 0.10759775 0.10117154 -17.851308 0 1289300 -17.851308 -17.851308 -0.049871452 -0.13288289 0.0059612246 -0.02269269 -17.851308 0 1289400 -17.851308 -17.851308 0.0095645091 0.0058798401 0.0062402069 0.01657348 -17.851308 0 1289500 -17.851308 -17.851308 0.0032056315 0.0068810994 0.0087141599 -0.0059783649 -17.851308 0 1289600 -17.851308 -17.851308 -0.00084344613 -0.00050923668 -0.00052767224 -0.0014934295 -17.851308 0 Loop time of 1.35086 on 1 procs for 639 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 = -17.8506602029 -17.8513080409 -17.8513080409 Force two-norm initial, final = 0.119233 7.07557e-06 Force max component initial, final = 0.115593 6.3452e-06 Final line search alpha, max atom move = 1 6.3452e-06 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2656 | 1.2656 | 1.2656 | 0.0 | 93.69 Neigh | 0.015863 | 0.015863 | 0.015863 | 0.0 | 1.17 Comm | 0.017787 | 0.017787 | 0.017787 | 0.0 | 1.32 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.05 Other | | 0.05083 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1289600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289600 -17.857072 -17.857072 -5.9330704 2.7909666 -2.0218051 -18.568373 -17.857072 0 1289700 -17.857362 -17.857362 -0.019044828 -0.24465405 0.0071281027 0.18039146 -17.857362 0 1289800 -17.857362 -17.857362 0.016293509 0.039272154 0.09121315 -0.081604777 -17.857362 0 1289900 -17.857363 -17.857363 0.14515313 0.19365778 0.14368962 0.098111978 -17.857363 0 1290000 -17.857363 -17.857363 -0.02168139 -0.031786801 -0.035636462 0.0023790929 -17.857363 0 1290100 -17.857363 -17.857363 -0.0019571481 -2.5039559e-05 0.0018461567 -0.0076925615 -17.857363 0 1290200 -17.857363 -17.857363 8.0218026e-05 2.715614e-05 0.00019342653 2.0071405e-05 -17.857363 0 1290300 -17.857363 -17.857363 -5.1866237e-06 -3.2522749e-05 9.9799556e-06 6.982922e-06 -17.857363 0 1290306 -17.857363 -17.857363 -1.7434015e-09 5.6648046e-08 3.5630404e-07 -4.1818229e-07 -17.857363 0 Loop time of 1.5239 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8570723581 -17.8573633691 -17.8573633691 Force two-norm initial, final = 0.0816908 1.83551e-08 Force max component initial, final = 0.0788589 4.00455e-09 Final line search alpha, max atom move = 0.5 2.00227e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4348 | 1.4348 | 1.4348 | 0.0 | 94.16 Neigh | 0.012097 | 0.012097 | 0.012097 | 0.0 | 0.79 Comm | 0.018197 | 0.018197 | 0.018197 | 0.0 | 1.19 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.03 Modify | 0.00073075 | 0.00073075 | 0.00073075 | 0.0 | 0.05 Other | | 0.0576 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1290306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290306 -17.85922 -17.85922 -2.0753957 0.64091189 -0.83758518 -6.0295139 -17.85922 0 1290400 -17.859247 -17.859247 0.021153867 -0.090368439 0.065377097 0.088452942 -17.859247 0 1290500 -17.859247 -17.859247 0.097624352 0.22142494 0.0059430393 0.065505074 -17.859247 0 1290600 -17.859248 -17.859248 -0.03889874 -0.079520671 0.0076232857 -0.044798833 -17.859248 0 1290700 -17.859248 -17.859248 -0.0088194836 -0.018849516 -0.02316501 0.015556075 -17.859248 0 1290800 -17.859248 -17.859248 0.02102001 0.026380836 0.025890706 0.010788488 -17.859248 0 1290900 -17.859248 -17.859248 -0.0027475778 -0.0010193937 -1.1106136e-05 -0.0072122335 -17.859248 0 1291000 -17.859248 -17.859248 -0.00014735357 -0.0023986826 -0.0020510076 0.0040076295 -17.859248 0 1291100 -17.859248 -17.859248 0.00085603263 0.0034495032 0.0036618531 -0.0045432585 -17.859248 0 1291172 -17.859248 -17.859248 4.6818018e-05 0.00024797006 0.00020806482 -0.00031558083 -17.859248 0 Loop time of 1.7758 on 1 procs for 866 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 = -17.8592199326 -17.8592478283 -17.8592478283 Force two-norm initial, final = 0.0264376 2.28404e-06 Force max component initial, final = 0.0256015 1.33999e-06 Final line search alpha, max atom move = 1 1.33999e-06 Iterations, force evaluations = 866 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6826 | 1.6826 | 1.6826 | 0.0 | 94.75 Neigh | 0.0037961 | 0.0037961 | 0.0037961 | 0.0 | 0.21 Comm | 0.02057 | 0.02057 | 0.02057 | 0.0 | 1.16 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00085998 | 0.00085998 | 0.00085998 | 0.0 | 0.05 Other | | 0.06778 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1291172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291172 -17.8563 -17.8563 3.4723227 -0.37950327 0.65964582 10.136825 -17.8563 0 1291200 -17.85637 -17.85637 -0.42743599 -0.70452107 -0.1821929 -0.39559399 -17.85637 0 1291300 -17.856375 -17.856375 -0.055565985 -0.10522166 0.23791732 -0.29939362 -17.856375 0 1291400 -17.856375 -17.856375 0.045295613 0.1770187 -0.015143528 -0.025988332 -17.856375 0 1291500 -17.856375 -17.856375 0.1107533 0.045248472 0.15676654 0.13024489 -17.856375 0 1291600 -17.856376 -17.856376 -0.040460001 -0.027650631 -0.057646466 -0.036082905 -17.856376 0 1291700 -17.856376 -17.856376 -0.01246578 -0.002286977 -0.031269525 -0.0038408379 -17.856376 0 1291800 -17.856376 -17.856376 -0.027269374 -0.015329225 -0.037654366 -0.028824531 -17.856376 0 1291900 -17.856376 -17.856376 -0.0014798234 -0.0011664465 -0.001262088 -0.0020109358 -17.856376 0 1292000 -17.856376 -17.856376 0.0094013478 0.0081138516 0.015432387 0.0046578052 -17.856376 0 1292100 -17.856376 -17.856376 0.0015300917 0.00023441028 0.00072831754 0.0036275472 -17.856376 0 1292200 -17.856376 -17.856376 -0.00078034151 -0.00052466446 -0.0036413461 0.001824986 -17.856376 0 1292222 -17.856376 -17.856376 0.001130261 0.00038211663 0.0011231272 0.0018855392 -17.856376 0 Loop time of 2.16809 on 1 procs for 1050 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 = -17.8562998208 -17.8563757992 -17.8563757992 Force two-norm initial, final = 0.0439428 9.71511e-06 Force max component initial, final = 0.0430385 8.0053e-06 Final line search alpha, max atom move = 1 8.0053e-06 Iterations, force evaluations = 1050 2097 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0535 | 2.0535 | 2.0535 | 0.0 | 94.72 Neigh | 0.0053482 | 0.0053482 | 0.0053482 | 0.0 | 0.25 Comm | 0.02512 | 0.02512 | 0.02512 | 0.0 | 1.16 Output | 0.00020027 | 0.00020027 | 0.00020027 | 0.0 | 0.01 Modify | 0.0010989 | 0.0010989 | 0.0010989 | 0.0 | 0.05 Other | | 0.0828 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1292222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292222 -17.849105 -17.849105 8.8895248 -0.59212215 2.1344963 25.1262 -17.849105 0 1292300 -17.849534 -17.849534 -0.82550067 -1.1394957 -1.9271561 0.59014984 -17.849534 0 1292400 -17.849544 -17.849544 -0.018329093 -0.12041309 -0.24792737 0.31335318 -17.849544 0 1292500 -17.849545 -17.849545 -0.0053775957 -0.075592641 -0.042411521 0.10187138 -17.849545 0 1292600 -17.849545 -17.849545 0.034012298 0.1073246 -0.11905794 0.11377024 -17.849545 0 1292700 -17.849545 -17.849545 -0.00025990392 0.0012563046 -0.0013714823 -0.00066453404 -17.849545 0 1292800 -17.849545 -17.849545 -0.0025782201 0.0011247259 -0.0074432561 -0.00141613 -17.849545 0 1292900 -17.849545 -17.849545 2.5321639e-05 5.3933848e-05 5.0958916e-06 1.6935179e-05 -17.849545 0 1292937 -17.849545 -17.849545 1.3100869e-05 1.3299861e-05 1.3232385e-05 1.2770361e-05 -17.849545 0 Loop time of 1.44681 on 1 procs for 715 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8491050345 -17.8495454528 -17.8495454528 Force two-norm initial, final = 0.10902 1.41294e-07 Force max component initial, final = 0.106691 5.6495e-08 Final line search alpha, max atom move = 0.5 2.82475e-08 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3587 | 1.3587 | 1.3587 | 0.0 | 93.91 Neigh | 0.014158 | 0.014158 | 0.014158 | 0.0 | 0.98 Comm | 0.017816 | 0.017816 | 0.017816 | 0.0 | 1.23 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00070167 | 0.00070167 | 0.00070167 | 0.0 | 0.05 Other | | 0.0553 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 1292937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292937 -17.839388 -17.839388 11.920069 -2.4100223 2.9548681 35.215362 -17.839388 0 1293000 -17.840189 -17.840189 0.10976902 0.11456329 0.15054353 0.064200239 -17.840189 0 1293100 -17.840214 -17.840214 0.12939639 0.10799247 0.1227586 0.15743809 -17.840214 0 1293200 -17.840215 -17.840215 0.0035757863 0.01776713 -0.00033759654 -0.0067021747 -17.840215 0 1293300 -17.840215 -17.840215 -0.0067450289 -0.011979626 -0.0015134704 -0.0067419903 -17.840215 0 1293400 -17.840215 -17.840215 -0.0088417187 -0.0023003792 -0.0015516249 -0.022673152 -17.840215 0 1293500 -17.840215 -17.840215 -0.00012209938 0.00052140883 -0.00087790109 -9.8058647e-06 -17.840215 0 1293576 -17.840215 -17.840215 0.00013752184 0.00045079029 -0.00024656745 0.00020834267 -17.840215 0 Loop time of 1.34509 on 1 procs for 639 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 = -17.8393882128 -17.8402146548 -17.8402146548 Force two-norm initial, final = 0.15308 2.37947e-06 Force max component initial, final = 0.149573 1.91564e-06 Final line search alpha, max atom move = 1 1.91564e-06 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2607 | 1.2607 | 1.2607 | 0.0 | 93.72 Neigh | 0.01452 | 0.01452 | 0.01452 | 0.0 | 1.08 Comm | 0.016397 | 0.016397 | 0.016397 | 0.0 | 1.22 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.0009191 | 0.0009191 | 0.0009191 | 0.0 | 0.07 Other | | 0.05249 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 1293576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293576 -17.828886 -17.828886 14.149791 -2.0290906 4.273655 40.204807 -17.828886 0 1293600 -17.829803 -17.829803 0.47526958 0.44994867 0.52576551 0.45009455 -17.829803 0 1293700 -17.82992 -17.82992 0.92822298 0.26193445 2.0624496 0.46028485 -17.82992 0 1293800 -17.829928 -17.829928 0.051514943 0.12651287 0.051417785 -0.023385825 -17.829928 0 1293900 -17.829929 -17.829929 0.039621516 -0.0026101358 0.030710435 0.090764251 -17.829929 0 1294000 -17.829929 -17.829929 0.11825006 0.18995321 0.097322137 0.06747483 -17.829929 0 1294100 -17.829929 -17.829929 -0.019876955 0.027615742 -0.02465577 -0.062590838 -17.829929 0 1294200 -17.829929 -17.829929 -0.025383351 -0.017889938 -0.063402662 0.0051425472 -17.829929 0 1294300 -17.829929 -17.829929 -0.0034869221 -0.015573532 -0.0081717769 0.013284543 -17.829929 0 1294400 -17.829929 -17.829929 -9.2348481e-05 -0.00057600942 0.00038205925 -8.3095269e-05 -17.829929 0 1294500 -17.829929 -17.829929 -2.1870735e-05 5.8249519e-05 -1.908763e-05 -0.00010477409 -17.829929 0 1294502 -17.829929 -17.829929 -0.00064474164 -0.0008441803 -0.0011161902 2.6145601e-05 -17.829929 0 Loop time of 1.84378 on 1 procs for 926 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 = -17.8288864938 -17.8299291095 -17.8299291095 Force two-norm initial, final = 0.174941 5.97828e-06 Force max component initial, final = 0.170827 4.74434e-06 Final line search alpha, max atom move = 1 4.74434e-06 Iterations, force evaluations = 926 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7213 | 1.7213 | 1.7213 | 0.0 | 93.36 Neigh | 0.025163 | 0.025163 | 0.025163 | 0.0 | 1.36 Comm | 0.023474 | 0.023474 | 0.023474 | 0.0 | 1.27 Output | 0.00018144 | 0.00018144 | 0.00018144 | 0.0 | 0.01 Modify | 0.00092292 | 0.00092292 | 0.00092292 | 0.0 | 0.05 Other | | 0.07269 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 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 : 1294502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294502 -17.818836 -17.818836 13.293718 -3.4495487 3.2899635 40.040739 -17.818836 0 1294600 -17.819844 -17.819844 -0.20921438 -0.29272735 -0.243022 -0.091893779 -17.819844 0 1294700 -17.819852 -17.819852 0.009001268 -0.01950197 0.031988336 0.014517437 -17.819852 0 1294800 -17.819852 -17.819852 0.022958495 0.030943336 -0.092663216 0.13059537 -17.819852 0 1294900 -17.819852 -17.819852 -0.0047109532 0.02168841 0.0098312229 -0.045652493 -17.819852 0 1295000 -17.819852 -17.819852 -0.0016605496 0.00091297814 -0.0081815137 0.0022868868 -17.819852 0 1295100 -17.819852 -17.819852 5.158316e-05 -0.00020129703 0.00044887011 -9.2823598e-05 -17.819852 0 1295200 -17.819852 -17.819852 7.4184138e-08 4.3738919e-07 -1.1464913e-06 9.3165449e-07 -17.819852 0 1295208 -17.819852 -17.819852 8.1537421e-10 -5.0179751e-10 2.3251682e-09 6.2275195e-10 -17.819852 0 Loop time of 1.47011 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8188361233 -17.8198522007 -17.8198522007 Force two-norm initial, final = 0.174259 4.97253e-09 Force max component initial, final = 0.170206 1.43359e-09 Final line search alpha, max atom move = 0.5 7.16797e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3794 | 1.3794 | 1.3794 | 0.0 | 93.83 Neigh | 0.014667 | 0.014667 | 0.014667 | 0.0 | 1.00 Comm | 0.018775 | 0.018775 | 0.018775 | 0.0 | 1.28 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00071979 | 0.00071979 | 0.00071979 | 0.0 | 0.05 Other | | 0.05644 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 39 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1295208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295208 -17.809732 -17.809732 12.630604 -3.0450725 3.572005 37.364881 -17.809732 0 1295300 -17.810621 -17.810621 -1.6497448 -2.5399047 -1.4590907 -0.95023889 -17.810621 0 1295400 -17.810626 -17.810626 -0.14391599 0.057195758 -0.17748571 -0.31145801 -17.810626 0 1295500 -17.810627 -17.810627 0.035967445 0.14712994 -0.039074704 -0.00015289845 -17.810627 0 1295600 -17.810627 -17.810627 -0.0086342953 -0.01694485 -0.036921518 0.027963482 -17.810627 0 1295700 -17.810627 -17.810627 0.016013654 -0.0084106687 0.0081230733 0.048328556 -17.810627 0 1295800 -17.810627 -17.810627 0.0015214245 0.0014385856 0.0010120169 0.0021136709 -17.810627 0 1295900 -17.810627 -17.810627 0.0013364615 0.0013482231 0.0017752988 0.00088586263 -17.810627 0 1295913 -17.810627 -17.810627 5.3069687e-06 -0.00013390641 0.00020586778 -5.6040465e-05 -17.810627 0 Loop time of 1.42726 on 1 procs for 705 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8097319884 -17.8106268834 -17.8106268834 Force two-norm initial, final = 0.162743 1.24977e-06 Force max component initial, final = 0.1589 8.75808e-07 Final line search alpha, max atom move = 0.5 4.37904e-07 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3324 | 1.3324 | 1.3324 | 0.0 | 93.36 Neigh | 0.021949 | 0.021949 | 0.021949 | 0.0 | 1.54 Comm | 0.018013 | 0.018013 | 0.018013 | 0.0 | 1.26 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00067258 | 0.00067258 | 0.00067258 | 0.0 | 0.05 Other | | 0.05403 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1295913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295913 -17.802015 -17.802015 10.228938 -3.9325777 2.2401341 32.379257 -17.802015 0 1296000 -17.80267 -17.80267 -0.034803531 -0.36273072 -1.60398 1.8623002 -17.80267 0 1296100 -17.80268 -17.80268 -0.034806534 -0.033428649 -0.052360594 -0.018630358 -17.80268 0 1296200 -17.80268 -17.80268 -0.11510661 -0.13919462 -0.13990164 -0.06622357 -17.80268 0 1296300 -17.80268 -17.80268 0.022814048 0.0066530324 0.030654772 0.031134341 -17.80268 0 1296400 -17.80268 -17.80268 -0.00025879553 0.0083276557 -0.002781889 -0.0063221533 -17.80268 0 1296500 -17.80268 -17.80268 -0.00020731911 -0.000331853 -0.00015966219 -0.00013044213 -17.80268 0 1296548 -17.80268 -17.80268 7.960329e-07 2.1909202e-05 3.1393725e-06 -2.2660476e-05 -17.80268 0 Loop time of 1.2894 on 1 procs for 635 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 = -17.8020151092 -17.8026798082 -17.8026798082 Force two-norm initial, final = 0.141292 1.49728e-07 Force max component initial, final = 0.137759 9.64082e-08 Final line search alpha, max atom move = 1 9.64082e-08 Iterations, force evaluations = 635 1269 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2049 | 1.2049 | 1.2049 | 0.0 | 93.44 Neigh | 0.019439 | 0.019439 | 0.019439 | 0.0 | 1.51 Comm | 0.016014 | 0.016014 | 0.016014 | 0.0 | 1.24 Output | 0.00010419 | 0.00010419 | 0.00010419 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.05 Other | | 0.04834 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 46 Dangerous builds = 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 : 1296548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296548 -17.795699 -17.795699 8.7389371 -2.8323619 2.0305403 27.018633 -17.795699 0 1296600 -17.796145 -17.796145 0.58302186 0.18690731 1.0530497 0.50910859 -17.796145 0 1296700 -17.796164 -17.796164 0.13486846 0.27381406 0.0018954114 0.1288959 -17.796164 0 1296800 -17.796164 -17.796164 0.038955909 -0.03024502 0.067681345 0.079431403 -17.796164 0 1296900 -17.796164 -17.796164 -0.16793833 0.45565951 -0.61531931 -0.34415519 -17.796164 0 1297000 -17.796165 -17.796165 -0.0010140807 -0.047141448 -0.0087791814 0.052878388 -17.796165 0 1297100 -17.796165 -17.796165 -0.023966764 -0.010692623 -0.038059101 -0.02314857 -17.796165 0 1297200 -17.796165 -17.796165 0.00025115778 -0.021137244 0.014845983 0.0070447343 -17.796165 0 1297300 -17.796165 -17.796165 -0.011559513 -0.013092583 -0.01440259 -0.007183366 -17.796165 0 1297400 -17.796165 -17.796165 0.00078819952 -0.0023041281 -0.0042809553 0.0089496819 -17.796165 0 1297500 -17.796165 -17.796165 0.0063796388 0.0066349499 0.0054207114 0.0070832552 -17.796165 0 1297600 -17.796165 -17.796165 0.00074829944 0.0027328933 0.0017798784 -0.0022678734 -17.796165 0 1297657 -17.796165 -17.796165 8.1086593e-05 6.9007958e-05 -3.2608054e-05 0.00020685988 -17.796165 0 Loop time of 2.27344 on 1 procs for 1109 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 = -17.7956992417 -17.7961647822 -17.7961647822 Force two-norm initial, final = 0.117751 1.57394e-06 Force max component initial, final = 0.114996 8.80423e-07 Final line search alpha, max atom move = 1 8.80423e-07 Iterations, force evaluations = 1109 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1428 | 2.1428 | 2.1428 | 0.0 | 94.25 Neigh | 0.015696 | 0.015696 | 0.015696 | 0.0 | 0.69 Comm | 0.027048 | 0.027048 | 0.027048 | 0.0 | 1.19 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.05 Other | | 0.08658 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1297657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297657 -17.790735 -17.790735 6.8549089 -2.3082641 1.5772921 21.295699 -17.790735 0 1297700 -17.791005 -17.791005 -1.4463319 -0.40166511 -0.18983174 -3.7474987 -17.791005 0 1297800 -17.791024 -17.791024 -0.13715666 -0.15481307 -0.16563523 -0.091021677 -17.791024 0 1297900 -17.791025 -17.791025 -0.28636874 -0.20005681 -0.24166163 -0.41738778 -17.791025 0 1298000 -17.791026 -17.791026 -0.15008532 -0.11714564 -0.23020955 -0.10290076 -17.791026 0 1298100 -17.791027 -17.791027 -0.0019615269 -0.0044534751 -0.0019914646 0.00056035899 -17.791027 0 1298200 -17.791027 -17.791027 0.00028420304 0.00027816498 -8.1958852e-05 0.00065640299 -17.791027 0 1298240 -17.791027 -17.791027 -0.00024111854 -0.00021826416 -0.00090430196 0.0003992105 -17.791027 0 Loop time of 1.23988 on 1 procs for 583 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 = -17.7907350107 -17.7910270472 -17.7910270472 Force two-norm initial, final = 0.0928409 4.32011e-06 Force max component initial, final = 0.090667 3.85098e-06 Final line search alpha, max atom move = 1 3.85098e-06 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1636 | 1.1636 | 1.1636 | 0.0 | 93.85 Neigh | 0.013758 | 0.013758 | 0.013758 | 0.0 | 1.11 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 1.21 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00059772 | 0.00059772 | 0.00059772 | 0.0 | 0.05 Other | | 0.04678 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 32 Dangerous builds = 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 : 1298240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298240 -17.787138 -17.787138 4.2094264 -2.2841518 0.55484018 14.357591 -17.787138 0 1298300 -17.787276 -17.787276 -0.34380536 -0.23342563 -0.54338619 -0.25460427 -17.787276 0 1298400 -17.787279 -17.787279 -0.11787694 -0.1094097 -0.061993591 -0.18222751 -17.787279 0 1298500 -17.787281 -17.787281 0.12993337 0.036119882 0.0090858792 0.34459434 -17.787281 0 1298600 -17.787282 -17.787282 -0.0039186752 0.0024051267 -0.0051130969 -0.0090480555 -17.787282 0 1298700 -17.787282 -17.787282 -0.015880762 -0.021981688 -0.0029242958 -0.022736302 -17.787282 0 1298800 -17.787282 -17.787282 -0.021636572 0.0032783603 -0.03016445 -0.038023625 -17.787282 0 1298900 -17.787282 -17.787282 -0.015872928 -0.020987102 0.0057021425 -0.032333824 -17.787282 0 1299000 -17.787282 -17.787282 -0.010794935 -0.01550985 -0.0056525644 -0.011222389 -17.787282 0 1299068 -17.787282 -17.787282 -0.00016634371 -0.0012237673 0.00027554173 0.00044919444 -17.787282 0 Loop time of 1.70153 on 1 procs for 828 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 = -17.7871376357 -17.7872820113 -17.7872820113 Force two-norm initial, final = 0.0629908 6.13357e-06 Force max component initial, final = 0.0611434 5.21255e-06 Final line search alpha, max atom move = 1 5.21255e-06 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6093 | 1.6093 | 1.6093 | 0.0 | 94.58 Neigh | 0.0060706 | 0.0060706 | 0.0060706 | 0.0 | 0.36 Comm | 0.019838 | 0.019838 | 0.019838 | 0.0 | 1.17 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00079536 | 0.00079536 | 0.00079536 | 0.0 | 0.05 Other | | 0.06542 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1299068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299068 -17.784878 -17.784878 3.1036532 -1.0883087 0.68235822 9.71691 -17.784878 0 1299100 -17.784937 -17.784937 1.1243063 1.3641661 0.51592303 1.4928298 -17.784937 0 1299200 -17.78494 -17.78494 0.032124928 0.040599288 0.018950724 0.036824772 -17.78494 0 1299300 -17.784941 -17.784941 0.021498873 0.02230518 0.03811882 0.0040726176 -17.784941 0 1299400 -17.784941 -17.784941 0.0093026864 0.031925335 0.0096667224 -0.013683999 -17.784941 0 1299500 -17.784941 -17.784941 0.00010901882 0.005115153 -0.0039743451 -0.00081375148 -17.784941 0 1299600 -17.784941 -17.784941 0.0013061803 -0.0059179119 0.0051494858 0.0046869672 -17.784941 0 1299700 -17.784941 -17.784941 -0.0018762478 -0.0011802968 -0.0024142268 -0.0020342199 -17.784941 0 1299800 -17.784941 -17.784941 -1.0783275e-05 0.00011518883 0.00020796519 -0.00035550384 -17.784941 0 1299889 -17.784941 -17.784941 5.3933828e-05 0.00011609843 7.0213827e-05 -2.4510776e-05 -17.784941 0 Loop time of 1.68673 on 1 procs for 821 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 = -17.7848779667 -17.784940518 -17.784940518 Force two-norm initial, final = 0.0423735 6.73265e-07 Force max component initial, final = 0.0413874 4.94565e-07 Final line search alpha, max atom move = 1 4.94565e-07 Iterations, force evaluations = 821 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5934 | 1.5934 | 1.5934 | 0.0 | 94.47 Neigh | 0.0066376 | 0.0066376 | 0.0066376 | 0.0 | 0.39 Comm | 0.020814 | 0.020814 | 0.020814 | 0.0 | 1.23 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00081778 | 0.00081778 | 0.00081778 | 0.0 | 0.05 Other | | 0.06488 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1299889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299889 -17.783933 -17.783933 1.3040379 -0.44291061 0.27511809 4.0799063 -17.783933 0 1299900 -17.783942 -17.783942 -0.26912987 -0.26347229 -0.20346792 -0.34044939 -17.783942 0 1300000 -17.783944 -17.783944 -0.013690677 -0.025501514 -0.088073089 0.072502571 -17.783944 0 1300100 -17.783944 -17.783944 -0.0057113377 -0.010924334 -0.0084086715 0.0021989921 -17.783944 0 1300200 -17.783944 -17.783944 -0.00034052589 -0.00029801624 -0.00025942851 -0.0004641329 -17.783944 0 1300300 -17.783944 -17.783944 -4.5763491e-06 1.1307013e-05 2.8093628e-05 -5.3129689e-05 -17.783944 0 1300385 -17.783944 -17.783944 -1.9968053e-06 -2.4662567e-06 -2.2001343e-06 -1.324025e-06 -17.783944 0 Loop time of 0.969667 on 1 procs for 496 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 = -17.7839328826 -17.7839440906 -17.7839440906 Force two-norm initial, final = 0.0177826 1.54973e-08 Force max component initial, final = 0.0173797 1.05064e-08 Final line search alpha, max atom move = 1 1.05064e-08 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91695 | 0.91695 | 0.91695 | 0.0 | 94.56 Neigh | 0.002722 | 0.002722 | 0.002722 | 0.0 | 0.28 Comm | 0.011575 | 0.011575 | 0.011575 | 0.0 | 1.19 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.05 Other | | 0.03786 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300385 -17.784282 -17.784282 -0.44610313 0.19181322 -0.11680551 -1.4133171 -17.784282 0 1300400 -17.784283 -17.784283 0.0022395747 0.046445724 -0.065628472 0.025901473 -17.784283 0 1300500 -17.784283 -17.784283 -0.00051558366 -0.0082405025 0.0031111223 0.0035826293 -17.784283 0 1300600 -17.784283 -17.784283 -0.00014566472 3.2897388e-05 -3.0214478e-05 -0.00043967706 -17.784283 0 1300612 -17.784283 -17.784283 -2.5209431e-05 0.00028037626 0.00018962829 -0.00054563285 -17.784283 0 Loop time of 0.493927 on 1 procs for 227 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 = -17.7842820207 -17.784283388 -17.784283388 Force two-norm initial, final = 0.00618614 2.90354e-06 Force max component initial, final = 0.0060208 2.32443e-06 Final line search alpha, max atom move = 1 2.32443e-06 Iterations, force evaluations = 227 454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46719 | 0.46719 | 0.46719 | 0.0 | 94.59 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.14 Comm | 0.0066493 | 0.0066493 | 0.0066493 | 0.0 | 1.35 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.05 Other | | 0.01907 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300612 -17.785929 -17.785929 -2.1513547 0.80148198 -0.49733425 -6.7582117 -17.785929 0 1300700 -17.785961 -17.785961 0.0022388244 -0.0039974115 0.0076648223 0.0030490624 -17.785961 0 1300800 -17.785961 -17.785961 -0.004803961 -0.015321779 0.0041267308 -0.0032168346 -17.785961 0 1300900 -17.785961 -17.785961 0.0072716566 0.031230738 -0.012821442 0.0034056744 -17.785961 0 1301000 -17.785961 -17.785961 -0.00016935907 -0.00075092838 -0.0021336892 0.0023765404 -17.785961 0 1301100 -17.785961 -17.785961 0.00026959622 0.00045499531 0.00070967552 -0.00035588216 -17.785961 0 1301112 -17.785961 -17.785961 -0.00054841538 -0.00024151288 7.4145085e-05 -0.0014778783 -17.785961 0 Loop time of 1.02052 on 1 procs for 500 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 = -17.7859294797 -17.7859613556 -17.7859613556 Force two-norm initial, final = 0.0295004 6.54109e-06 Force max component initial, final = 0.0287898 6.29573e-06 Final line search alpha, max atom move = 1 6.29573e-06 Iterations, force evaluations = 500 998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96516 | 0.96516 | 0.96516 | 0.0 | 94.58 Neigh | 0.0033264 | 0.0033264 | 0.0033264 | 0.0 | 0.33 Comm | 0.012646 | 0.012646 | 0.012646 | 0.0 | 1.24 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.05 Other | | 0.03881 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1301112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301112 -17.788895 -17.788895 -4.5670448 1.3566003 -1.9885998 -13.069135 -17.788895 0 1301200 -17.789005 -17.789005 0.35596516 -0.073901897 0.59355579 0.54824159 -17.789005 0 1301300 -17.789007 -17.789007 0.029748141 -0.01032911 0.12688825 -0.027314719 -17.789007 0 1301400 -17.789007 -17.789007 0.011148806 -0.058354294 0.072463271 0.01933744 -17.789007 0 1301500 -17.789007 -17.789007 -0.0014726362 -0.0024140938 -0.00085373651 -0.0011500784 -17.789007 0 1301600 -17.789007 -17.789007 0.00018263264 0.00013260443 0.0003233328 9.1960678e-05 -17.789007 0 1301700 -17.789007 -17.789007 1.3669796e-05 1.5850089e-05 -3.2349586e-05 5.7508885e-05 -17.789007 0 1301800 -17.789007 -17.789007 1.4360631e-08 -1.0007156e-08 3.2374679e-07 -2.7065774e-07 -17.789007 0 1301816 -17.789007 -17.789007 6.4183874e-09 -3.8893334e-07 -9.8410511e-08 5.0659902e-07 -17.789007 0 Loop time of 1.47547 on 1 procs for 704 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 = -17.7888949708 -17.7890071879 -17.7890071879 Force two-norm initial, final = 0.0573377 2.79967e-09 Force max component initial, final = 0.0556693 2.15789e-09 Final line search alpha, max atom move = 1 2.15789e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3949 | 1.3949 | 1.3949 | 0.0 | 94.54 Neigh | 0.0052612 | 0.0052612 | 0.0052612 | 0.0 | 0.36 Comm | 0.018226 | 0.018226 | 0.018226 | 0.0 | 1.24 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00072002 | 0.00072002 | 0.00072002 | 0.0 | 0.05 Other | | 0.05625 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 12 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1301816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1301816 -17.793225 -17.793225 -5.4567552 1.8948837 -1.2519592 -17.01319 -17.793225 0 1301900 -17.793432 -17.793432 0.065499771 0.17010717 0.087058748 -0.060666607 -17.793432 0 1302000 -17.793434 -17.793434 -0.094394283 -0.044168788 -0.15422051 -0.084793547 -17.793434 0 1302100 -17.793434 -17.793434 -0.023373361 -0.032364013 -0.0078711791 -0.029884891 -17.793434 0 1302200 -17.793434 -17.793434 -0.0037192113 -0.003038151 -0.0036002822 -0.0045192007 -17.793434 0 1302300 -17.793434 -17.793434 -0.0018893993 -0.002580813 -0.0033369511 0.0002495663 -17.793434 0 1302400 -17.793434 -17.793434 0.00019890657 -0.00099639863 -0.00051665242 0.0021097708 -17.793434 0 1302409 -17.793434 -17.793434 5.5902782e-06 4.0072175e-05 0.00029123011 -0.00031453145 -17.793434 0 Loop time of 1.20291 on 1 procs for 593 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 = -17.7932247733 -17.7934343951 -17.7934343951 Force two-norm initial, final = 0.0741999 2.26108e-06 Force max component initial, final = 0.0724564 1.33955e-06 Final line search alpha, max atom move = 1 1.33955e-06 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1289 | 1.1289 | 1.1289 | 0.0 | 93.85 Neigh | 0.012323 | 0.012323 | 0.012323 | 0.0 | 1.02 Comm | 0.015665 | 0.015665 | 0.015665 | 0.0 | 1.30 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.05 Other | | 0.04534 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1302409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302409 -17.798921 -17.798921 -6.2844811 3.2661945 -1.413598 -20.70604 -17.798921 0 1302500 -17.799248 -17.799248 -0.32000977 -0.95921444 0.072509648 -0.07332453 -17.799248 0 1302600 -17.799253 -17.799253 0.25638307 0.45960249 -0.14658632 0.45613303 -17.799253 0 1302700 -17.799254 -17.799254 -0.088617838 -0.13346845 -0.023441282 -0.10894378 -17.799254 0 1302800 -17.799254 -17.799254 -0.0058495083 0.016832024 -0.0071503285 -0.027230221 -17.799254 0 1302900 -17.799254 -17.799254 -0.0015588291 -0.0035763916 0.00064366451 -0.0017437602 -17.799254 0 1303000 -17.799254 -17.799254 -0.00014639362 0.00024888973 -0.00035364934 -0.00033442125 -17.799254 0 1303100 -17.799254 -17.799254 4.3844604e-05 -1.7760568e-05 0.00014368473 5.6096461e-06 -17.799254 0 1303121 -17.799254 -17.799254 -5.2228036e-06 -5.0534368e-06 -5.1732749e-06 -5.4416992e-06 -17.799254 0 Loop time of 1.41886 on 1 procs for 712 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7989207804 -17.7992542238 -17.7992542238 Force two-norm initial, final = 0.0909098 1.51802e-07 Force max component initial, final = 0.088164 2.93876e-08 Final line search alpha, max atom move = 0.5 1.46938e-08 Iterations, force evaluations = 712 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3328 | 1.3328 | 1.3328 | 0.0 | 93.94 Neigh | 0.01284 | 0.01284 | 0.01284 | 0.0 | 0.90 Comm | 0.018106 | 0.018106 | 0.018106 | 0.0 | 1.28 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.05 Other | | 0.05428 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1303121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303121 -17.805977 -17.805977 -8.5059655 2.6426226 -1.9670313 -26.193488 -17.805977 0 1303200 -17.806483 -17.806483 0.34578637 0.035753544 -0.36896765 1.3705732 -17.806483 0 1303300 -17.806496 -17.806496 -0.00090771928 -0.0063115148 0.00028275784 0.0033055992 -17.806496 0 1303400 -17.806496 -17.806496 -0.00056396663 0.00097156533 -0.0016500508 -0.0010134144 -17.806496 0 1303500 -17.806496 -17.806496 -0.003889856 -0.0024173887 9.8325957e-05 -0.0093505051 -17.806496 0 1303600 -17.806496 -17.806496 1.1493654e-05 4.9065905e-06 7.5483313e-06 2.2026039e-05 -17.806496 0 1303648 -17.806496 -17.806496 2.9917125e-06 3.5859811e-07 2.8465408e-06 5.7699985e-06 -17.806496 0 Loop time of 1.03925 on 1 procs for 527 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.805976795 -17.8064956862 -17.8064956862 Force two-norm initial, final = 0.114112 4.53908e-08 Force max component initial, final = 0.1115 2.4562e-08 Final line search alpha, max atom move = 1 2.4562e-08 Iterations, force evaluations = 527 1051 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97045 | 0.97045 | 0.97045 | 0.0 | 93.38 Neigh | 0.014673 | 0.014673 | 0.014673 | 0.0 | 1.41 Comm | 0.01393 | 0.01393 | 0.01393 | 0.0 | 1.34 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00052643 | 0.00052643 | 0.00052643 | 0.0 | 0.05 Other | | 0.03956 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1303648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303648 -17.814348 -17.814348 -9.8158567 3.1139685 -2.584405 -29.977133 -17.814348 0 1303700 -17.815007 -17.815007 -0.079559056 -0.2911112 1.8235374 -1.7711033 -17.815007 0 1303800 -17.815038 -17.815038 -0.26481962 0.13636809 -0.78933857 -0.14148836 -17.815038 0 1303900 -17.815043 -17.815043 0.10728751 0.1845026 0.18382279 -0.046462857 -17.815043 0 1304000 -17.815043 -17.815043 0.012603056 0.035358294 -0.010614491 0.013065364 -17.815043 0 1304100 -17.815043 -17.815043 -0.036119966 -0.032693633 -0.037199025 -0.038467241 -17.815043 0 1304200 -17.815043 -17.815043 6.7302763e-05 5.2818075e-05 8.7307538e-05 6.1782676e-05 -17.815043 0 1304300 -17.815043 -17.815043 -2.5717766e-05 -3.9002499e-05 -1.075645e-05 -2.7394349e-05 -17.815043 0 1304338 -17.815043 -17.815043 -5.1027417e-06 -7.4591539e-06 -5.4839297e-06 -2.3651416e-06 -17.815043 0 Loop time of 1.45089 on 1 procs for 690 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.814348125 -17.8150434295 -17.8150434295 Force two-norm initial, final = 0.130739 4.07009e-08 Force max component initial, final = 0.127562 3.17259e-08 Final line search alpha, max atom move = 1 3.17259e-08 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3571 | 1.3571 | 1.3571 | 0.0 | 93.53 Neigh | 0.019159 | 0.019159 | 0.019159 | 0.0 | 1.32 Comm | 0.018263 | 0.018263 | 0.018263 | 0.0 | 1.26 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00071025 | 0.00071025 | 0.00071025 | 0.0 | 0.05 Other | | 0.05556 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1304338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304338 -17.823872 -17.823872 -11.593323 1.6991051 -2.6130861 -33.865988 -17.823872 0 1304400 -17.824712 -17.824712 -0.12809127 0.49307431 -0.015880281 -0.86146785 -17.824712 0 1304500 -17.824749 -17.824749 0.0023533841 0.012908222 -0.0065321641 0.00068409412 -17.824749 0 1304600 -17.824749 -17.824749 0.0031615565 0.0040765889 -0.0095519097 0.01495999 -17.824749 0 1304700 -17.824749 -17.824749 0.0029023865 -0.0088476532 0.022908346 -0.0053535333 -17.824749 0 1304800 -17.824749 -17.824749 0.01408407 -0.0054983223 0.029721191 0.018029341 -17.824749 0 1304900 -17.824749 -17.824749 0.00014224624 -0.0011584849 0.00034984391 0.0012353797 -17.824749 0 1304963 -17.824749 -17.824749 -0.00035202997 -0.00010525325 -0.00046035777 -0.00049047888 -17.824749 0 Loop time of 1.3056 on 1 procs for 625 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8238720612 -17.8247492183 -17.8247492183 Force two-norm initial, final = 0.146892 2.93269e-06 Force max component initial, final = 0.144053 2.08638e-06 Final line search alpha, max atom move = 1 2.08638e-06 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2132 | 1.2132 | 1.2132 | 0.0 | 92.92 Neigh | 0.023632 | 0.023632 | 0.023632 | 0.0 | 1.81 Comm | 0.01752 | 0.01752 | 0.01752 | 0.0 | 1.34 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.05 Other | | 0.05051 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1304963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304963 -17.834093 -17.834093 -11.699352 1.7171244 -2.7258027 -34.089377 -17.834093 0 1305000 -17.834934 -17.834934 2.3699348 0.11406702 0.80054948 6.195188 -17.834934 0 1305100 -17.835021 -17.835021 0.50586582 0.69139365 0.67662542 0.14957838 -17.835021 0 1305200 -17.835024 -17.835024 0.061026542 0.090601554 0.014132422 0.07834565 -17.835024 0 1305300 -17.835024 -17.835024 0.00037809465 0.00053171878 0.00090891916 -0.00030635399 -17.835024 0 1305396 -17.835024 -17.835024 6.1981417e-05 0.00021024486 4.520498e-05 -6.9505585e-05 -17.835024 0 Loop time of 0.894138 on 1 procs for 433 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 = -17.8340929504 -17.8350236989 -17.8350236989 Force two-norm initial, final = 0.147992 1.30981e-06 Force max component initial, final = 0.144938 8.93413e-07 Final line search alpha, max atom move = 1 8.93413e-07 Iterations, force evaluations = 433 865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82279 | 0.82279 | 0.82279 | 0.0 | 92.02 Neigh | 0.024884 | 0.024884 | 0.024884 | 0.0 | 2.78 Comm | 0.012221 | 0.012221 | 0.012221 | 0.0 | 1.37 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.05 Other | | 0.03373 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 62 Dangerous builds = 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 : 1305396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305396 -17.844117 -17.844117 -11.253185 2.2233257 -3.5445909 -32.43829 -17.844117 0 1305400 -17.844375 -17.844375 -9.7489238 -1.7366836 20.650542 -48.16063 -17.844375 0 1305500 -17.84494 -17.84494 0.45858947 0.79797969 0.3308655 0.2469232 -17.84494 0 1305600 -17.84497 -17.84497 -0.19843494 -0.29982578 -0.23722972 -0.058249321 -17.84497 0 1305700 -17.84497 -17.84497 -0.011298187 0.012151641 0.010795489 -0.056841693 -17.84497 0 1305800 -17.84497 -17.84497 0.00046014483 0.00082602566 -0.00049018507 0.0010445939 -17.84497 0 1305900 -17.84497 -17.84497 0.00015711627 -0.0020416435 0.0004963492 0.0020166431 -17.84497 0 1305984 -17.84497 -17.84497 -0.00070878064 -0.0015143608 -0.00037547293 -0.00023650819 -17.84497 0 Loop time of 1.21287 on 1 procs for 588 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 = -17.8441166824 -17.8449702827 -17.8449702827 Force two-norm initial, final = 0.141341 6.7989e-06 Force max component initial, final = 0.137857 6.43223e-06 Final line search alpha, max atom move = 1 6.43223e-06 Iterations, force evaluations = 588 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1335 | 1.1335 | 1.1335 | 0.0 | 93.46 Neigh | 0.016852 | 0.016852 | 0.016852 | 0.0 | 1.39 Comm | 0.015229 | 0.015229 | 0.015229 | 0.0 | 1.26 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.05 Other | | 0.04664 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 40 Dangerous builds = 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 : 1305984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305984 -17.852717 -17.852717 -9.1135997 1.790906 -2.3325101 -26.799195 -17.852717 0 1306000 -17.853207 -17.853207 -5.9736383 -9.8842705 2.5328991 -10.569543 -17.853207 0 1306100 -17.853292 -17.853292 -0.069137894 0.084460496 0.06591021 -0.35778439 -17.853292 0 1306200 -17.853295 -17.853295 -0.074224322 0.087931441 0.1008984 -0.41150281 -17.853295 0 1306300 -17.853297 -17.853297 -0.048897276 0.028382729 0.073276936 -0.24835149 -17.853297 0 1306400 -17.853298 -17.853298 -0.020760548 -0.0055711314 -0.030026471 -0.026684041 -17.853298 0 1306500 -17.853298 -17.853298 -0.0050764112 -0.00076960899 -0.013776654 -0.00068297014 -17.853298 0 1306600 -17.853298 -17.853298 6.5741611e-06 2.0742732e-05 -3.2319754e-05 3.1299506e-05 -17.853298 0 1306695 -17.853298 -17.853298 1.4888015e-09 -4.2923391e-07 -3.3638738e-08 4.6733905e-07 -17.853298 0 Loop time of 1.48073 on 1 procs for 711 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.85271697 -17.8532978522 -17.8532978522 Force two-norm initial, final = 0.116507 4.72953e-09 Force max component initial, final = 0.113845 1.98544e-09 Final line search alpha, max atom move = 0.5 9.92719e-10 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3876 | 1.3876 | 1.3876 | 0.0 | 93.71 Neigh | 0.01601 | 0.01601 | 0.01601 | 0.0 | 1.08 Comm | 0.020155 | 0.020155 | 0.020155 | 0.0 | 1.36 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.05 Other | | 0.0561 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 38 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1306695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306695 -17.858188 -17.858188 -6.0234505 -0.18790293 -1.3171927 -16.565256 -17.858188 0 1306700 -17.858323 -17.858323 5.6857655 9.9501481 12.747995 -5.6408468 -17.858323 0 1306800 -17.8584 -17.8584 0.41515448 -0.0091572403 0.36568772 0.88893296 -17.8584 0 1306900 -17.858403 -17.858403 0.032048543 0.20286762 -0.0015204539 -0.10520153 -17.858403 0 1307000 -17.858404 -17.858404 -0.0094703247 -0.083415774 -0.14158381 0.19658861 -17.858404 0 1307100 -17.858405 -17.858405 -0.11678696 -0.12441568 -0.057790393 -0.16815481 -17.858405 0 1307200 -17.858405 -17.858405 -0.022943928 -0.011764807 -0.022310072 -0.034756905 -17.858405 0 1307300 -17.858405 -17.858405 0.00431875 0.0097258723 -0.0033365513 0.0065669291 -17.858405 0 1307400 -17.858405 -17.858405 -0.001210827 -0.0011458801 -0.0011571796 -0.0013294214 -17.858405 0 1307436 -17.858405 -17.858405 -0.00029773806 -0.00015702623 -0.00022430446 -0.00051188349 -17.858405 0 Loop time of 1.5272 on 1 procs for 741 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 = -17.8581884027 -17.8584051098 -17.8584051098 Force two-norm initial, final = 0.0718184 3.18213e-06 Force max component initial, final = 0.0703482 2.17391e-06 Final line search alpha, max atom move = 1 2.17391e-06 Iterations, force evaluations = 741 1481 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4332 | 1.4332 | 1.4332 | 0.0 | 93.85 Neigh | 0.015805 | 0.015805 | 0.015805 | 0.0 | 1.03 Comm | 0.018658 | 0.018658 | 0.018658 | 0.0 | 1.22 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00074887 | 0.00074887 | 0.00074887 | 0.0 | 0.05 Other | | 0.05863 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 37 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1307436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307436 -17.858992 -17.858992 -0.63128817 -0.3167764 0.15603397 -1.7331221 -17.858992 0 1307500 -17.858994 -17.858994 0.030947232 -0.034998323 0.078248994 0.049591026 -17.858994 0 1307600 -17.858994 -17.858994 0.025880366 0.045960709 0.046124167 -0.014443779 -17.858994 0 1307700 -17.858994 -17.858994 0.012176655 0.0099611655 0.045283005 -0.018714206 -17.858994 0 1307800 -17.858994 -17.858994 0.00030714472 -0.00017705733 0.0019483347 -0.00084984325 -17.858994 0 1307900 -17.858994 -17.858994 9.4627966e-06 -2.188529e-05 -0.00043324742 0.0004835211 -17.858994 0 1308000 -17.858994 -17.858994 3.8723414e-05 5.2078204e-05 9.8470091e-05 -3.4378052e-05 -17.858994 0 1308066 -17.858994 -17.858994 2.16395e-05 -5.4740653e-05 5.115767e-05 6.8501484e-05 -17.858994 0 Loop time of 1.26256 on 1 procs for 630 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 = -17.858991749 -17.8589939579 -17.8589939579 Force two-norm initial, final = 0.0076336 4.33529e-07 Force max component initial, final = 0.00735864 2.90851e-07 Final line search alpha, max atom move = 1 2.90851e-07 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1978 | 1.1978 | 1.1978 | 0.0 | 94.87 Neigh | 0.00069594 | 0.00069594 | 0.00069594 | 0.0 | 0.06 Comm | 0.014512 | 0.014512 | 0.014512 | 0.0 | 1.15 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00068951 | 0.00068951 | 0.00068951 | 0.0 | 0.05 Other | | 0.04874 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1308066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308066 -17.854816 -17.854816 5.2633623 -0.4958401 1.7656183 14.520309 -17.854816 0 1308100 -17.854956 -17.854956 -0.10711792 -0.58304933 2.3719142 -2.1102187 -17.854956 0 1308200 -17.854969 -17.854969 0.043176102 0.010935468 0.012719539 0.1058733 -17.854969 0 1308300 -17.85497 -17.85497 0.064214707 0.074859221 0.081266853 0.036518047 -17.85497 0 1308400 -17.85497 -17.85497 0.0010045761 0.0015088797 0.0014265944 7.8254164e-05 -17.85497 0 1308500 -17.85497 -17.85497 0.00090930855 0.00066200174 0.00058255 0.0014833739 -17.85497 0 1308519 -17.85497 -17.85497 0.00023828197 0.00016871647 0.00015074969 0.00039537977 -17.85497 0 Loop time of 0.917935 on 1 procs for 453 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 = -17.854816315 -17.8549696454 -17.8549696454 Force two-norm initial, final = 0.0632519 2.03822e-06 Force max component initial, final = 0.0616503 1.67865e-06 Final line search alpha, max atom move = 1 1.67865e-06 Iterations, force evaluations = 453 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85881 | 0.85881 | 0.85881 | 0.0 | 93.56 Neigh | 0.011535 | 0.011535 | 0.011535 | 0.0 | 1.26 Comm | 0.011513 | 0.011513 | 0.011513 | 0.0 | 1.25 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00046706 | 0.00046706 | 0.00046706 | 0.0 | 0.05 Other | | 0.03552 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 1308519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308519 -17.846867 -17.846867 9.4687173 -2.3671396 2.8787429 27.894549 -17.846867 0 1308600 -17.847394 -17.847394 -0.42285057 -0.40618446 -0.4390566 -0.42331065 -17.847394 0 1308700 -17.847399 -17.847399 -0.083155236 -0.09423413 -0.016413246 -0.13881833 -17.847399 0 1308800 -17.847404 -17.847404 -0.039474204 0.0018602673 -0.085318868 -0.034964012 -17.847404 0 1308900 -17.847404 -17.847404 0.027031384 0.0033211463 0.05384502 0.023927986 -17.847404 0 1309000 -17.847404 -17.847404 0.00034439711 0.00023526727 0.00064583348 0.00015209059 -17.847404 0 1309097 -17.847404 -17.847404 -8.6933299e-05 -0.00026346234 -0.00013310844 0.00013577088 -17.847404 0 Loop time of 1.19809 on 1 procs for 578 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 = -17.8468673316 -17.8474040012 -17.8474040012 Force two-norm initial, final = 0.121614 1.88017e-06 Force max component initial, final = 0.118454 1.11926e-06 Final line search alpha, max atom move = 1 1.11926e-06 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1215 | 1.1215 | 1.1215 | 0.0 | 93.60 Neigh | 0.012871 | 0.012871 | 0.012871 | 0.0 | 1.07 Comm | 0.015093 | 0.015093 | 0.015093 | 0.0 | 1.26 Output | 9.1314e-05 | 9.1314e-05 | 9.1314e-05 | 0.0 | 0.01 Modify | 0.0005703 | 0.0005703 | 0.0005703 | 0.0 | 0.05 Other | | 0.04799 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 1309097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309097 -17.836983 -17.836983 12.234381 -3.1004485 3.5655273 36.238065 -17.836983 0 1309100 -17.837041 -17.837041 7.1516254 4.7770187 3.4048837 13.272974 -17.837041 0 1309200 -17.837841 -17.837841 -0.26750993 -0.18609449 -0.38801274 -0.22842256 -17.837841 0 1309300 -17.837851 -17.837851 -0.021561907 0.012574845 -0.28210877 0.20484821 -17.837851 0 1309400 -17.837851 -17.837851 0.031997816 0.006973588 0.036152051 0.05286781 -17.837851 0 1309500 -17.837851 -17.837851 -0.020095753 -0.0029368726 -0.015291886 -0.042058502 -17.837851 0 1309600 -17.837851 -17.837851 -0.013746324 -0.020659132 0.0045197454 -0.025099585 -17.837851 0 1309700 -17.837851 -17.837851 -0.010679319 -0.016312233 -0.0083280118 -0.0073977113 -17.837851 0 1309800 -17.837851 -17.837851 0.00014395068 0.00037149893 -0.00095465571 0.0010150088 -17.837851 0 1309900 -17.837851 -17.837851 0.003700056 -0.0019497112 0.0076222471 0.005427632 -17.837851 0 1310000 -17.837851 -17.837851 -0.0015780237 0.00080500796 -0.0022566903 -0.0032823889 -17.837851 0 1310100 -17.837851 -17.837851 0.00091638329 -0.00054080341 0.00080884168 0.0024811116 -17.837851 0 1310200 -17.837851 -17.837851 -0.000643084 -0.00089003645 -0.00036990399 -0.00066931156 -17.837851 0 1310300 -17.837851 -17.837851 -0.00017352815 -0.00013391685 -0.00015182101 -0.00023484658 -17.837851 0 1310328 -17.837851 -17.837851 -1.42804e-06 -2.8692046e-06 4.3499417e-06 -5.7648569e-06 -17.837851 0 Loop time of 2.4966 on 1 procs for 1231 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 = -17.8369834638 -17.8378514633 -17.8378514633 Force two-norm initial, final = 0.157919 4.21086e-08 Force max component initial, final = 0.153929 2.44858e-08 Final line search alpha, max atom move = 1 2.44858e-08 Iterations, force evaluations = 1231 2457 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3479 | 2.3479 | 2.3479 | 0.0 | 94.05 Neigh | 0.020538 | 0.020538 | 0.020538 | 0.0 | 0.82 Comm | 0.030801 | 0.030801 | 0.030801 | 0.0 | 1.23 Output | 0.00023246 | 0.00023246 | 0.00023246 | 0.0 | 0.01 Modify | 0.0011919 | 0.0011919 | 0.0011919 | 0.0 | 0.05 Other | | 0.0959 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1310328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310328 -17.826769 -17.826769 13.896004 -2.5235914 4.6641176 39.547485 -17.826769 0 1310400 -17.827748 -17.827748 -0.11919183 -0.36102646 0.084606443 -0.081155455 -17.827748 0 1310500 -17.827773 -17.827773 0.030364196 -0.088669506 0.27743936 -0.097677269 -17.827773 0 1310600 -17.827774 -17.827774 -0.072032074 -0.14491992 0.064809028 -0.13598533 -17.827774 0 1310700 -17.827774 -17.827774 0.0087441346 0.01241553 0.0052077242 0.0086091492 -17.827774 0 1310800 -17.827774 -17.827774 7.401156e-05 -0.00042216461 0.0015935109 -0.00094931164 -17.827774 0 1310900 -17.827774 -17.827774 -0.00019262088 -0.0001578603 -0.00022342252 -0.00019657981 -17.827774 0 1310925 -17.827774 -17.827774 -0.00041322717 -0.0011738496 -8.3473153e-06 -5.7484618e-05 -17.827774 0 Loop time of 1.25369 on 1 procs for 597 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 = -17.8267685914 -17.8277742745 -17.8277742745 Force two-norm initial, final = 0.172419 5.00408e-06 Force max component initial, final = 0.168051 4.99084e-06 Final line search alpha, max atom move = 1 4.99084e-06 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1633 | 1.1633 | 1.1633 | 0.0 | 92.79 Neigh | 0.024697 | 0.024697 | 0.024697 | 0.0 | 1.97 Comm | 0.017134 | 0.017134 | 0.017134 | 0.0 | 1.37 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.05 Other | | 0.04789 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1310925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310925 -17.833499 -17.833499 -7.2856939 -1.5278606 0.10182744 -20.431049 -17.833499 0 1311000 -17.833811 -17.833811 -0.23996258 -0.53567309 0.071711344 -0.25592599 -17.833811 0 1311100 -17.833815 -17.833815 0.19264054 0.090225719 -0.021714869 0.50941078 -17.833815 0 1311200 -17.833816 -17.833816 -0.151116 -0.04772275 -0.32388639 -0.081738848 -17.833816 0 1311300 -17.833816 -17.833816 -0.0060709765 0.0056556176 -0.0088227138 -0.015045833 -17.833816 0 1311400 -17.833816 -17.833816 -0.0031530483 -0.0051701254 -0.0015007361 -0.0027882832 -17.833816 0 1311500 -17.833816 -17.833816 0.0018086321 0.0012513311 0.0021510109 0.0020235544 -17.833816 0 1311533 -17.833816 -17.833816 0.0016627464 0.0010103845 0.0016888112 0.0022890437 -17.833816 0 Loop time of 1.27269 on 1 procs for 608 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 = -17.8334991288 -17.8338163408 -17.8338163408 Force two-norm initial, final = 0.088548 1.29254e-05 Force max component initial, final = 0.0868566 9.73134e-06 Final line search alpha, max atom move = 1 9.73134e-06 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1924 | 1.1924 | 1.1924 | 0.0 | 93.69 Neigh | 0.013678 | 0.013678 | 0.013678 | 0.0 | 1.07 Comm | 0.016507 | 0.016507 | 0.016507 | 0.0 | 1.30 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00056314 | 0.00056314 | 0.00056314 | 0.0 | 0.04 Other | | 0.04939 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 34 Dangerous builds = 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 : 1311533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311533 -17.8235 -17.8235 12.301871 -4.1415583 4.2355389 36.811633 -17.8235 0 1311600 -17.824345 -17.824345 -0.56512281 -0.46695892 -0.60787452 -0.620535 -17.824345 0 1311700 -17.82437 -17.82437 -0.0098662336 0.10076775 -0.18111596 0.050749513 -17.82437 0 1311800 -17.82437 -17.82437 -0.033001622 -0.014737929 -0.0045253967 -0.079741539 -17.82437 0 1311900 -17.82437 -17.82437 -0.090862157 -0.054912969 -0.13114166 -0.086531837 -17.82437 0 1312000 -17.824371 -17.824371 -0.018642467 -0.044651677 -0.033636166 0.022360442 -17.824371 0 1312100 -17.824371 -17.824371 -0.0004176958 -0.0047020624 -0.005189852 0.008638827 -17.824371 0 1312200 -17.824371 -17.824371 0.0016386378 0.00055223829 0.00044183755 0.0039218374 -17.824371 0 1312300 -17.824371 -17.824371 -0.00043355054 -0.0036517455 0.0015895372 0.00076155668 -17.824371 0 1312312 -17.824371 -17.824371 -0.0001684763 -0.00025404076 -0.0001355542 -0.00011583395 -17.824371 0 Loop time of 1.58537 on 1 procs for 779 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 = -17.8235001019 -17.8243705332 -17.8243705332 Force two-norm initial, final = 0.161094 1.83798e-06 Force max component initial, final = 0.156453 1.08025e-06 Final line search alpha, max atom move = 1 1.08025e-06 Iterations, force evaluations = 779 1555 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4894 | 1.4894 | 1.4894 | 0.0 | 93.95 Neigh | 0.015377 | 0.015377 | 0.015377 | 0.0 | 0.97 Comm | 0.019561 | 0.019561 | 0.019561 | 0.0 | 1.23 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.05 Other | | 0.06007 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 35 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1312312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312312 -17.814985 -17.814985 11.680048 -3.8007005 4.6503652 34.190479 -17.814985 0 1312400 -17.815716 -17.815716 -0.64369077 -2.5469187 -2.1282343 2.7440807 -17.815716 0 1312500 -17.815731 -17.815731 0.038460067 -0.056411333 0.10440391 0.067387626 -17.815731 0 1312600 -17.815731 -17.815731 0.025460422 0.05948591 0.016016276 0.00087908097 -17.815731 0 1312700 -17.815731 -17.815731 0.034877871 -0.011412583 0.070706197 0.045339999 -17.815731 0 1312800 -17.815731 -17.815731 -0.0046787039 -0.0188844 0.019984161 -0.015135873 -17.815731 0 1312900 -17.815731 -17.815731 0.00016063332 0.0004820369 -0.00015801776 0.00015788084 -17.815731 0 1312973 -17.815731 -17.815731 0.00097329642 0.0017740814 -0.0004454331 0.001591241 -17.815731 0 Loop time of 1.34321 on 1 procs for 661 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 = -17.8149851286 -17.8157310034 -17.8157310034 Force two-norm initial, final = 0.149977 1.03327e-05 Force max component initial, final = 0.14537 7.54659e-06 Final line search alpha, max atom move = 1 7.54659e-06 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2524 | 1.2524 | 1.2524 | 0.0 | 93.24 Neigh | 0.022376 | 0.022376 | 0.022376 | 0.0 | 1.67 Comm | 0.017009 | 0.017009 | 0.017009 | 0.0 | 1.27 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.05 Other | | 0.05066 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1312973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312973 -17.80777 -17.80777 9.7309224 -3.7003302 3.3455007 29.547597 -17.80777 0 1313000 -17.808269 -17.808269 -0.34551632 -0.30328746 -0.6422411 -0.09102039 -17.808269 0 1313100 -17.808327 -17.808327 -0.22026095 -0.33237295 0.31253411 -0.64094402 -17.808327 0 1313200 -17.808328 -17.808328 -0.0080643735 0.00069392829 0.024252025 -0.049139074 -17.808328 0 1313300 -17.808328 -17.808328 -0.00056343117 -0.0021252644 -0.00096186578 0.0013968367 -17.808328 0 1313307 -17.808328 -17.808328 0.00022477407 -0.00050863869 0.0019170288 -0.00073406793 -17.808328 0 Loop time of 0.708176 on 1 procs for 334 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 = -17.8077702704 -17.8083278509 -17.8083278509 Force two-norm initial, final = 0.129473 9.6258e-06 Force max component initial, final = 0.125679 8.15633e-06 Final line search alpha, max atom move = 1 8.15633e-06 Iterations, force evaluations = 334 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65774 | 0.65774 | 0.65774 | 0.0 | 92.88 Neigh | 0.014569 | 0.014569 | 0.014569 | 0.0 | 2.06 Comm | 0.0090196 | 0.0090196 | 0.0090196 | 0.0 | 1.27 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.06 Other | | 0.02636 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1313307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313307 -17.80193 -17.80193 8.6689493 -2.2775417 3.0064067 25.277983 -17.80193 0 1313400 -17.802334 -17.802334 0.21206509 0.20229299 0.48913671 -0.055234426 -17.802334 0 1313500 -17.802339 -17.802339 0.0065078741 0.0072748071 0.016768421 -0.0045196054 -17.802339 0 1313600 -17.802339 -17.802339 0.006592927 0.02366156 -0.010055743 0.0061729635 -17.802339 0 1313694 -17.802339 -17.802339 -0.00013628367 0.00015480636 -0.00066504788 0.00010139049 -17.802339 0 Loop time of 0.813032 on 1 procs for 387 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 = -17.8019295503 -17.8023385869 -17.8023385869 Force two-norm initial, final = 0.11034 3.39313e-06 Force max component initial, final = 0.107554 2.83047e-06 Final line search alpha, max atom move = 1 2.83047e-06 Iterations, force evaluations = 387 773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75879 | 0.75879 | 0.75879 | 0.0 | 93.33 Neigh | 0.012158 | 0.012158 | 0.012158 | 0.0 | 1.50 Comm | 0.010661 | 0.010661 | 0.010661 | 0.0 | 1.31 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00041127 | 0.00041127 | 0.00041127 | 0.0 | 0.05 Other | | 0.03095 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1313694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313694 -17.797577 -17.797577 5.9776547 -2.2171586 1.7975666 18.352556 -17.797577 0 1313700 -17.797723 -17.797723 -3.6261537 -6.7239823 -6.6130399 2.458561 -17.797723 0 1313800 -17.797792 -17.797792 0.10681705 -0.32398562 0.39265553 0.25178124 -17.797792 0 1313900 -17.797797 -17.797797 -0.013016873 -0.0147146 -0.021491071 -0.0028449489 -17.797797 0 1314000 -17.797797 -17.797797 -0.0014159476 -0.00194048 -0.0036396849 0.001332322 -17.797797 0 1314100 -17.797797 -17.797797 5.9645202e-05 -6.8407018e-05 0.00026566766 -1.8325041e-05 -17.797797 0 1314182 -17.797797 -17.797797 -1.3758443e-06 4.4050554e-07 -2.3304476e-06 -2.2375908e-06 -17.797797 0 Loop time of 1.04732 on 1 procs for 488 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7975770205 -17.7977973627 -17.7977973627 Force two-norm initial, final = 0.0802697 4.49382e-08 Force max component initial, final = 0.0781131 9.92095e-09 Final line search alpha, max atom move = 0.5 4.96048e-09 Iterations, force evaluations = 488 975 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98345 | 0.98345 | 0.98345 | 0.0 | 93.90 Neigh | 0.011057 | 0.011057 | 0.011057 | 0.0 | 1.06 Comm | 0.01263 | 0.01263 | 0.01263 | 0.0 | 1.21 Output | 7.987e-05 | 7.987e-05 | 7.987e-05 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.05 Other | | 0.03959 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1314182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314182 -17.794563 -17.794563 3.3420224 -2.0815726 0.61327635 11.494363 -17.794563 0 1314200 -17.794647 -17.794647 -0.19162297 -0.1198569 -0.1443435 -0.3106685 -17.794647 0 1314300 -17.794659 -17.794659 0.074567257 -0.017438953 0.18706588 0.054074845 -17.794659 0 1314400 -17.794659 -17.794659 -0.013348594 -0.017495816 -0.018125709 -0.0044242557 -17.794659 0 1314500 -17.794659 -17.794659 -0.0025760635 -0.0019611579 -0.0044633878 -0.0013036449 -17.794659 0 1314600 -17.794659 -17.794659 0.00076395779 0.00076393019 0.00016749318 0.00136045 -17.794659 0 1314637 -17.794659 -17.794659 -0.0004039828 -0.0017761516 7.5347809e-07 0.0005634497 -17.794659 0 Loop time of 0.980722 on 1 procs for 455 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 = -17.7945634514 -17.794659094 -17.794659094 Force two-norm initial, final = 0.0506573 8.20389e-06 Force max component initial, final = 0.0489337 7.56257e-06 Final line search alpha, max atom move = 1 7.56257e-06 Iterations, force evaluations = 455 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92672 | 0.92672 | 0.92672 | 0.0 | 94.49 Neigh | 0.00457 | 0.00457 | 0.00457 | 0.0 | 0.47 Comm | 0.011482 | 0.011482 | 0.011482 | 0.0 | 1.17 Output | 0.00010777 | 0.00010777 | 0.00010777 | 0.0 | 0.01 Modify | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.05 Other | | 0.03734 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1314637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314637 -17.792921 -17.792921 2.2290001 -0.83254514 0.63673536 6.8828102 -17.792921 0 1314700 -17.792951 -17.792951 -0.18488465 -0.13760004 -0.21559381 -0.2014601 -17.792951 0 1314800 -17.792952 -17.792952 0.069085299 0.18353427 -0.058791696 0.082513327 -17.792952 0 1314900 -17.792952 -17.792952 -0.077020368 -0.045592616 -0.16185551 -0.023612975 -17.792952 0 1315000 -17.792953 -17.792953 0.018730267 -0.01181091 0.015140196 0.052861515 -17.792953 0 1315100 -17.792953 -17.792953 0.0075193473 0.014297695 0.012511916 -0.0042515686 -17.792953 0 1315200 -17.792953 -17.792953 0.00033442287 0.00041145412 0.00084043925 -0.00024862477 -17.792953 0 1315300 -17.792953 -17.792953 4.8784542e-05 1.2364119e-05 2.1993761e-05 0.00011199575 -17.792953 0 1315325 -17.792953 -17.792953 -2.3491035e-05 -5.0003616e-05 1.8162777e-05 -3.8632265e-05 -17.792953 0 Loop time of 1.42318 on 1 procs for 688 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7929210005 -17.7929529111 -17.7929529111 Force two-norm initial, final = 0.0300941 4.37661e-07 Force max component initial, final = 0.0293052 2.12922e-07 Final line search alpha, max atom move = 1 2.12922e-07 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3466 | 1.3466 | 1.3466 | 0.0 | 94.62 Neigh | 0.0034044 | 0.0034044 | 0.0034044 | 0.0 | 0.24 Comm | 0.016904 | 0.016904 | 0.016904 | 0.0 | 1.19 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.05 Other | | 0.05547 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1315325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315325 -17.792624 -17.792624 0.42052059 -0.13144961 0.10555918 1.2874522 -17.792624 0 1315400 -17.792626 -17.792626 -0.0073299624 -0.030176456 -0.009580053 0.017766622 -17.792626 0 1315500 -17.792626 -17.792626 -0.00095426328 -0.0047040895 0.0039637639 -0.0021224642 -17.792626 0 1315600 -17.792626 -17.792626 -0.00060320181 -0.0057533685 0.0049716677 -0.0010279046 -17.792626 0 1315700 -17.792626 -17.792626 -0.0014583647 0.00067154497 -0.00015301888 -0.0048936202 -17.792626 0 1315800 -17.792626 -17.792626 -5.9633816e-06 5.6525937e-05 5.1008111e-05 -0.00012542419 -17.792626 0 1315900 -17.792626 -17.792626 0.00021666281 0.00029143616 0.00031118531 4.7366964e-05 -17.792626 0 1315952 -17.792626 -17.792626 0.00013406657 0.00017840873 0.00015519711 6.8593861e-05 -17.792626 0 Loop time of 1.31367 on 1 procs for 627 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 = -17.7926244561 -17.7926255969 -17.7926255969 Force two-norm initial, final = 0.00561376 1.04922e-06 Force max component initial, final = 0.00548211 7.59696e-07 Final line search alpha, max atom move = 1 7.59696e-07 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2448 | 1.2448 | 1.2448 | 0.0 | 94.75 Neigh | 0.000772 | 0.000772 | 0.000772 | 0.0 | 0.06 Comm | 0.01598 | 0.01598 | 0.01598 | 0.0 | 1.22 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.05 Other | | 0.05144 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1315952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315952 -17.793663 -17.793663 -1.341465 0.54834311 -0.40787718 -4.164861 -17.793663 0 1316000 -17.793674 -17.793674 0.083840004 -0.046782146 0.11564948 0.18265267 -17.793674 0 1316100 -17.793674 -17.793674 0.054780376 0.014776438 0.19192969 -0.042364998 -17.793674 0 1316200 -17.793675 -17.793675 0.03267644 -0.0028073066 0.041079156 0.05975747 -17.793675 0 1316300 -17.793675 -17.793675 0.041324585 0.049037526 0.018389687 0.056546541 -17.793675 0 1316400 -17.793675 -17.793675 -0.0024226606 0.0035370794 -0.0049889402 -0.0058161209 -17.793675 0 1316500 -17.793675 -17.793675 -8.8955188e-05 -0.00019770738 0.00010937484 -0.00017853303 -17.793675 0 1316600 -17.793675 -17.793675 -3.3995143e-05 -7.4236174e-05 -1.2031112e-05 -1.5718144e-05 -17.793675 0 1316629 -17.793675 -17.793675 1.8852054e-05 -6.645827e-06 6.725415e-05 -4.0521596e-06 -17.793675 0 Loop time of 1.41681 on 1 procs for 677 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 = -17.7936628359 -17.7936749076 -17.7936749076 Force two-norm initial, final = 0.0182419 2.89085e-07 Force max component initial, final = 0.0177347 2.86366e-07 Final line search alpha, max atom move = 1 2.86366e-07 Iterations, force evaluations = 677 1353 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3414 | 1.3414 | 1.3414 | 0.0 | 94.68 Neigh | 0.0024748 | 0.0024748 | 0.0024748 | 0.0 | 0.17 Comm | 0.017294 | 0.017294 | 0.017294 | 0.0 | 1.22 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.05 Other | | 0.05481 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1316629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316629 -17.796043 -17.796043 -3.0561181 1.1954937 -0.90981277 -9.4540351 -17.796043 0 1316700 -17.796105 -17.796105 -0.094193477 -0.21659938 -0.069899724 0.0039186713 -17.796105 0 1316800 -17.796106 -17.796106 0.042420638 0.042569818 0.058881388 0.025810708 -17.796106 0 1316900 -17.796106 -17.796106 -0.029717364 -0.031030401 -0.081279799 0.023158109 -17.796106 0 1317000 -17.796107 -17.796107 0.069522221 0.043804306 0.19313794 -0.028375586 -17.796107 0 1317100 -17.796107 -17.796107 0.011907157 0.0097714553 0.0082165204 0.017733494 -17.796107 0 1317200 -17.796107 -17.796107 2.5965271e-05 5.1710953e-05 -4.6048723e-06 3.0789734e-05 -17.796107 0 1317300 -17.796107 -17.796107 1.921793e-07 4.2630394e-07 6.3012951e-08 8.7221012e-08 -17.796107 0 1317400 -17.796107 -17.796107 7.9716059e-09 -1.3910556e-07 -1.2321637e-07 2.8623675e-07 -17.796107 0 1317500 -17.796107 -17.796107 -3.9804362e-09 -1.43794e-08 -9.8599508e-09 1.2298043e-08 -17.796107 0 1317560 -17.796107 -17.796107 -2.8450802e-10 -3.9750497e-10 -1.7895676e-10 -2.7706232e-10 -17.796107 0 Loop time of 1.85686 on 1 procs for 931 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 = -17.7960431242 -17.7961065818 -17.7961065818 Force two-norm initial, final = 0.041376 2.21764e-12 Force max component initial, final = 0.0402548 1.69233e-12 Final line search alpha, max atom move = 1 1.69233e-12 Iterations, force evaluations = 931 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7542 | 1.7542 | 1.7542 | 0.0 | 94.47 Neigh | 0.006412 | 0.006412 | 0.006412 | 0.0 | 0.35 Comm | 0.023481 | 0.023481 | 0.023481 | 0.0 | 1.26 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.05 Other | | 0.07168 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 14 Dangerous builds = 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 : 1317560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317560 -17.799776 -17.799776 -4.717694 1.7987248 -1.4046733 -14.547134 -17.799776 0 1317600 -17.79992 -17.79992 -0.28000774 -0.21932437 -0.1585594 -0.46213945 -17.79992 0 1317700 -17.799928 -17.799928 -0.79539251 -0.75063709 -0.55849501 -1.0770454 -17.799928 0 1317800 -17.799929 -17.799929 -0.11057527 -0.044098625 -0.087813143 -0.19981403 -17.799929 0 1317900 -17.799929 -17.799929 -0.029491781 0.0037308042 -0.021587147 -0.070619001 -17.799929 0 1318000 -17.79993 -17.79993 0.00088254712 0.0053169993 8.738255e-06 -0.0026780962 -17.79993 0 1318100 -17.79993 -17.79993 8.3049525e-05 0.0011417812 -0.0017612285 0.00086859584 -17.79993 0 1318200 -17.79993 -17.79993 3.2332205e-07 3.6128105e-06 1.5219853e-07 -2.7950429e-06 -17.79993 0 1318266 -17.79993 -17.79993 -2.3999622e-10 -2.4699522e-10 -3.3565099e-09 2.8835164e-09 -17.79993 0 Loop time of 1.44526 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7997762201 -17.7999295594 -17.7999295594 Force two-norm initial, final = 0.0636457 3.55428e-09 Force max component initial, final = 0.0619335 8.08249e-10 Final line search alpha, max atom move = 0.5 4.04124e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3534 | 1.3534 | 1.3534 | 0.0 | 93.64 Neigh | 0.017137 | 0.017137 | 0.017137 | 0.0 | 1.19 Comm | 0.018987 | 0.018987 | 0.018987 | 0.0 | 1.31 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.05 Other | | 0.05495 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 38 Dangerous builds = 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 : 1318266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318266 -17.804865 -17.804865 -6.3086406 2.3448459 -1.8939921 -19.376776 -17.804865 0 1318300 -17.805127 -17.805127 0.70314325 -1.3999812 -0.97153062 4.4809415 -17.805127 0 1318400 -17.805143 -17.805143 0.0065125556 0.017441414 0.0092503144 -0.0071540613 -17.805143 0 1318500 -17.805143 -17.805143 0.0084289529 0.017591586 -0.032291521 0.039986794 -17.805143 0 1318600 -17.805143 -17.805143 -0.00037375054 0.00031332825 0.0033104019 -0.0047449818 -17.805143 0 1318700 -17.805143 -17.805143 -0.00088513332 -0.0012750458 -0.0032420916 0.0018617375 -17.805143 0 1318800 -17.805143 -17.805143 -0.00052836736 -0.00027919274 -0.00041861936 -0.00088728998 -17.805143 0 1318900 -17.805143 -17.805143 0.00021515479 0.00023149441 0.00037201269 4.195728e-05 -17.805143 0 1318952 -17.805143 -17.805143 -0.00012941738 -7.9465054e-05 -0.00013230318 -0.00017648392 -17.805143 0 Loop time of 1.41645 on 1 procs for 686 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 = -17.8048654651 -17.8051433347 -17.8051433347 Force two-norm initial, final = 0.0847565 1.00484e-06 Force max component initial, final = 0.0824798 7.51235e-07 Final line search alpha, max atom move = 1 7.51235e-07 Iterations, force evaluations = 686 1369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3289 | 1.3289 | 1.3289 | 0.0 | 93.82 Neigh | 0.014616 | 0.014616 | 0.014616 | 0.0 | 1.03 Comm | 0.018712 | 0.018712 | 0.018712 | 0.0 | 1.32 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.05 Other | | 0.05336 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 32 Dangerous builds = 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 : 1318952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318952 -17.811354 -17.811354 -7.8209459 3.7311343 -3.3215551 -23.872417 -17.811354 0 1319000 -17.811755 -17.811755 -0.3413806 0.5756055 0.029209071 -1.6289564 -17.811755 0 1319100 -17.811784 -17.811784 0.00066929134 0.0018847445 0.016459648 -0.016336519 -17.811784 0 1319200 -17.811784 -17.811784 0.011577323 0.0083241932 0.01037769 0.016030086 -17.811784 0 1319300 -17.811784 -17.811784 -0.0040618481 -0.00049677999 -0.028560106 0.016871342 -17.811784 0 1319400 -17.811784 -17.811784 -0.00049000441 -0.00053632761 -0.0022907942 0.0013571086 -17.811784 0 1319500 -17.811784 -17.811784 -0.0013109988 -0.0017653115 -0.0022170903 4.9405449e-05 -17.811784 0 1319600 -17.811784 -17.811784 -0.00062082677 -0.00085129277 -0.00048510091 -0.00052608663 -17.811784 0 1319700 -17.811784 -17.811784 -4.7885806e-05 -1.8175679e-05 -7.3537928e-05 -5.194381e-05 -17.811784 0 1319800 -17.811784 -17.811784 -8.6991999e-05 -0.00020224248 3.8745635e-05 -9.7479153e-05 -17.811784 0 1319900 -17.811784 -17.811784 -2.4970675e-05 -5.627962e-05 4.6128014e-06 -2.3245207e-05 -17.811784 0 1319926 -17.811784 -17.811784 -3.8231742e-05 -9.4310848e-05 1.4603117e-05 -3.4987494e-05 -17.811784 0 Loop time of 1.99485 on 1 procs for 974 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8113538599 -17.8117842616 -17.8117842616 Force two-norm initial, final = 0.105374 4.38621e-07 Force max component initial, final = 0.101591 4.01192e-07 Final line search alpha, max atom move = 1 4.01192e-07 Iterations, force evaluations = 974 1945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8772 | 1.8772 | 1.8772 | 0.0 | 94.10 Neigh | 0.01476 | 0.01476 | 0.01476 | 0.0 | 0.74 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 1.27 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.01 Modify | 0.00097013 | 0.00097013 | 0.00097013 | 0.0 | 0.05 Other | | 0.07643 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 35 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1319926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1319926 -17.819172 -17.819172 -9.1545051 3.3836574 -3.1442482 -27.702924 -17.819172 0 1320000 -17.819747 -17.819747 -0.063806297 -2.1504995 1.3296114 0.62946925 -17.819747 0 1320100 -17.819763 -17.819763 -0.072099384 -0.11056179 0.10551185 -0.21124821 -17.819763 0 1320200 -17.819763 -17.819763 0.041035688 0.0885237 0.037370632 -0.0027872691 -17.819763 0 1320300 -17.819763 -17.819763 -0.00095292563 -0.0013539028 -0.00050835087 -0.00099652321 -17.819763 0 1320400 -17.819763 -17.819763 -0.00033498706 -0.00012615706 -0.00054045977 -0.00033834434 -17.819763 0 1320500 -17.819763 -17.819763 -9.0681943e-07 -3.2907832e-07 -2.3366094e-07 -2.157719e-06 -17.819763 0 1320569 -17.819763 -17.819763 -1.6259472e-08 -4.5791907e-08 3.4179212e-08 -3.7165721e-08 -17.819763 0 Loop time of 1.27615 on 1 procs for 643 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 = -17.8191715562 -17.8197634234 -17.8197634234 Force two-norm initial, final = 0.121364 5.1527e-10 Force max component initial, final = 0.117855 1.94725e-10 Final line search alpha, max atom move = 1 1.94725e-10 Iterations, force evaluations = 643 1285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 93.35 Neigh | 0.018373 | 0.018373 | 0.018373 | 0.0 | 1.44 Comm | 0.017133 | 0.017133 | 0.017133 | 0.0 | 1.34 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.05 Other | | 0.04865 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1320569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320569 -17.828073 -17.828073 -11.273357 2.1342559 -4.2540571 -31.700268 -17.828073 0 1320600 -17.828777 -17.828777 1.9411443 -1.7687614 4.5220109 3.0701834 -17.828777 0 1320700 -17.828836 -17.828836 0.18140061 0.21235346 0.10128757 0.2305608 -17.828836 0 1320800 -17.828837 -17.828837 0.020299316 0.035240518 -0.016148675 0.041806104 -17.828837 0 1320900 -17.828837 -17.828837 0.027339088 0.020464652 0.056805585 0.0047470257 -17.828837 0 1321000 -17.828838 -17.828838 0.00041254657 -0.0029358793 0.0091669173 -0.0049933983 -17.828838 0 1321098 -17.828838 -17.828838 -0.00010508096 0.00040624677 0.00020452152 -0.00092601117 -17.828838 0 Loop time of 1.11002 on 1 procs for 529 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8280727497 -17.8288375351 -17.8288375351 Force two-norm initial, final = 0.138414 5.31876e-06 Force max component initial, final = 0.134812 3.93813e-06 Final line search alpha, max atom move = 1 3.93813e-06 Iterations, force evaluations = 529 1057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0304 | 1.0304 | 1.0304 | 0.0 | 92.83 Neigh | 0.022032 | 0.022032 | 0.022032 | 0.0 | 1.98 Comm | 0.014553 | 0.014553 | 0.014553 | 0.0 | 1.31 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.05 Other | | 0.04239 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1321098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321098 -17.837633 -17.837633 -10.597039 3.4720105 -3.6294353 -31.633691 -17.837633 0 1321100 -17.83767 -17.83767 -2.8501962 -3.689052 -3.7998955 -1.0616411 -17.83767 0 1321200 -17.838431 -17.838431 0.18637278 0.44137205 0.21494936 -0.097203071 -17.838431 0 1321300 -17.838437 -17.838437 -0.079543074 -0.1101328 -0.13539256 0.006896137 -17.838437 0 1321400 -17.838438 -17.838438 -0.06055808 -0.059951155 0.002906253 -0.12462934 -17.838438 0 1321500 -17.838438 -17.838438 -0.0052173854 -0.017722929 -0.0094381475 0.011508921 -17.838438 0 1321600 -17.838438 -17.838438 -0.0083483803 0.0021351897 -0.020822989 -0.0063573416 -17.838438 0 1321700 -17.838438 -17.838438 -0.0046572856 -0.0043456041 -0.0027130963 -0.0069131565 -17.838438 0 1321775 -17.838438 -17.838438 0.00026609779 0.00043426707 0.0004666101 -0.00010258381 -17.838438 0 Loop time of 1.37519 on 1 procs for 677 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 = -17.8376328906 -17.8384378943 -17.8384378943 Force two-norm initial, final = 0.138394 4.15153e-06 Force max component initial, final = 0.134472 1.98284e-06 Final line search alpha, max atom move = 1 1.98284e-06 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.287 | 1.287 | 1.287 | 0.0 | 93.58 Neigh | 0.016053 | 0.016053 | 0.016053 | 0.0 | 1.17 Comm | 0.018647 | 0.018647 | 0.018647 | 0.0 | 1.36 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00068641 | 0.00068641 | 0.00068641 | 0.0 | 0.05 Other | | 0.05274 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1321775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321775 -17.846935 -17.846935 -10.092847 3.3230608 -3.6892972 -29.912304 -17.846935 0 1321800 -17.847573 -17.847573 -0.80083887 -1.4994909 0.050312108 -0.95333782 -17.847573 0 1321900 -17.847657 -17.847657 -0.0014963064 -0.06267804 -0.022553448 0.080742569 -17.847657 0 1322000 -17.847657 -17.847657 -0.038440002 -0.023825955 -0.046486933 -0.045007118 -17.847657 0 1322100 -17.847658 -17.847658 0.062919528 0.043493131 0.083952592 0.061312859 -17.847658 0 1322200 -17.847658 -17.847658 0.044692974 0.029829837 0.059396167 0.044852917 -17.847658 0 1322300 -17.847658 -17.847658 -3.5127157e-05 7.7786217e-05 -0.00010483195 -7.8335734e-05 -17.847658 0 1322351 -17.847658 -17.847658 -2.5374403e-05 0.00013420704 -0.0001212978 -8.9032446e-05 -17.847658 0 Loop time of 1.18133 on 1 procs for 576 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 = -17.8469345788 -17.8476575417 -17.8476575417 Force two-norm initial, final = 0.131007 8.6017e-07 Force max component initial, final = 0.127103 5.69978e-07 Final line search alpha, max atom move = 1 5.69978e-07 Iterations, force evaluations = 576 1149 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0999 | 1.0999 | 1.0999 | 0.0 | 93.10 Neigh | 0.019949 | 0.019949 | 0.019949 | 0.0 | 1.69 Comm | 0.015304 | 0.015304 | 0.015304 | 0.0 | 1.30 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00059032 | 0.00059032 | 0.00059032 | 0.0 | 0.05 Other | | 0.04552 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 47 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 : 1322351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322351 -17.854603 -17.854603 -8.1796787 3.0213057 -3.3820707 -24.178271 -17.854603 0 1322400 -17.855049 -17.855049 -3.6732591 -2.6440761 -1.9602689 -6.4154324 -17.855049 0 1322500 -17.855075 -17.855075 0.17341235 -0.07370654 0.0083629721 0.58558061 -17.855075 0 1322600 -17.855076 -17.855076 -0.0095036219 -0.012412535 -0.016596597 0.00049826595 -17.855076 0 1322700 -17.855076 -17.855076 0.023073644 0.025516926 0.024113004 0.019591001 -17.855076 0 1322800 -17.855076 -17.855076 -0.0001441012 0.0025409297 8.8770631e-05 -0.003062004 -17.855076 0 1322900 -17.855076 -17.855076 -0.0013698183 0.00066282805 -0.0032463771 -0.0015259057 -17.855076 0 1323000 -17.855076 -17.855076 -0.0001494594 -4.4027837e-05 -9.7291428e-05 -0.00030705893 -17.855076 0 1323055 -17.855076 -17.855076 -1.4311705e-05 6.6006034e-06 5.412304e-06 -5.4948023e-05 -17.855076 0 Loop time of 1.44001 on 1 procs for 704 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8546026403 -17.8550756526 -17.8550756526 Force two-norm initial, final = 0.106276 3.25045e-07 Force max component initial, final = 0.1027 2.33414e-07 Final line search alpha, max atom move = 0.5 1.16707e-07 Iterations, force evaluations = 704 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3493 | 1.3493 | 1.3493 | 0.0 | 93.70 Neigh | 0.016864 | 0.016864 | 0.016864 | 0.0 | 1.17 Comm | 0.01791 | 0.01791 | 0.01791 | 0.0 | 1.24 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.05 Other | | 0.05511 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1323055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323055 -17.859121 -17.859121 -4.6364681 2.6019462 -2.8005087 -13.710842 -17.859121 0 1323100 -17.859263 -17.859263 2.3547373 5.9572506 0.26346347 0.84349767 -17.859263 0 1323200 -17.859269 -17.859269 -0.05319182 0.0098774345 -0.093405086 -0.076047808 -17.859269 0 1323300 -17.859269 -17.859269 0.11003913 0.19137099 -0.0054896242 0.14423603 -17.859269 0 1323400 -17.859269 -17.859269 0.065658174 0.064365034 0.013327695 0.11928179 -17.859269 0 1323500 -17.85927 -17.85927 -0.013451197 -0.028898255 0.018657265 -0.030112602 -17.85927 0 1323600 -17.85927 -17.85927 -0.0025367709 -0.010671604 0.002493519 0.00056777263 -17.85927 0 1323700 -17.85927 -17.85927 -7.3064034e-05 -0.00050472368 0.00068522182 -0.00039969024 -17.85927 0 1323800 -17.85927 -17.85927 -0.00058167597 -0.00035042365 -0.00074232607 -0.00065227819 -17.85927 0 1323900 -17.85927 -17.85927 -0.0001115489 -5.0160251e-05 -0.00017522669 -0.00010925975 -17.85927 0 1323946 -17.85927 -17.85927 -3.8855724e-06 -5.0973239e-06 3.9338353e-06 -1.0493229e-05 -17.85927 0 Loop time of 1.84885 on 1 procs for 891 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 = -17.8591211649 -17.8592700832 -17.8592700832 Force two-norm initial, final = 0.0614421 7.67503e-08 Force max component initial, final = 0.058222 4.45606e-08 Final line search alpha, max atom move = 1 4.45606e-08 Iterations, force evaluations = 891 1781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7463 | 1.7463 | 1.7463 | 0.0 | 94.46 Neigh | 0.0080302 | 0.0080302 | 0.0080302 | 0.0 | 0.43 Comm | 0.021595 | 0.021595 | 0.021595 | 0.0 | 1.17 Output | 0.00016618 | 0.00016618 | 0.00016618 | 0.0 | 0.01 Modify | 0.00089025 | 0.00089025 | 0.00089025 | 0.0 | 0.05 Other | | 0.07182 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1323946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1323946 -17.858974 -17.858974 0.077472291 0.63615941 -1.4325637 1.0288211 -17.858974 0 1324000 -17.858975 -17.858975 -0.080890293 -0.056739739 -0.061969768 -0.12396137 -17.858975 0 1324100 -17.858975 -17.858975 0.0015355313 0.021351091 0.0052737692 -0.022018266 -17.858975 0 1324200 -17.858975 -17.858975 -0.0097087535 -0.010879073 -0.0091998142 -0.0090473732 -17.858975 0 1324300 -17.858975 -17.858975 -6.164149e-06 -2.0249684e-05 8.8352611e-07 8.7371089e-07 -17.858975 0 1324400 -17.858975 -17.858975 -0.0002341954 -0.00081458474 0.00026483991 -0.00015284137 -17.858975 0 1324415 -17.858975 -17.858975 -0.00038742252 -0.0004573396 -0.00033694862 -0.00036797935 -17.858975 0 Loop time of 0.958517 on 1 procs for 469 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8589741875 -17.8589751345 -17.8589751345 Force two-norm initial, final = 0.00800875 3.14535e-06 Force max component initial, final = 0.00608234 1.94174e-06 Final line search alpha, max atom move = 1 1.94174e-06 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91068 | 0.91068 | 0.91068 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.011035 | 0.011035 | 0.011035 | 0.0 | 1.15 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.05 Other | | 0.03625 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324415 -17.853833 -17.853833 6.0486447 0.46250808 0.18643626 17.49699 -17.853833 0 1324500 -17.854049 -17.854049 0.10526656 0.097427008 0.24953796 -0.031165286 -17.854049 0 1324600 -17.85405 -17.85405 0.085590535 0.091611633 0.1394254 0.025734569 -17.85405 0 1324700 -17.854051 -17.854051 0.17486667 0.044517811 0.168278 0.3118042 -17.854051 0 1324800 -17.854053 -17.854053 -0.019289949 -0.033965532 0.0010799996 -0.024984314 -17.854053 0 1324900 -17.854054 -17.854054 0.00061367027 -0.001152347 -0.00025736102 0.0032507188 -17.854054 0 1324997 -17.854054 -17.854054 -0.00038336895 -0.00037984679 -0.00047126193 -0.00029899812 -17.854054 0 Loop time of 1.30393 on 1 procs for 582 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 = -17.8538333256 -17.8540535432 -17.8540535432 Force two-norm initial, final = 0.0756688 3.45134e-06 Force max component initial, final = 0.0742885 2.00122e-06 Final line search alpha, max atom move = 1 2.00122e-06 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2274 | 1.2274 | 1.2274 | 0.0 | 94.13 Neigh | 0.011336 | 0.011336 | 0.011336 | 0.0 | 0.87 Comm | 0.015404 | 0.015404 | 0.015404 | 0.0 | 1.18 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00058246 | 0.00058246 | 0.00058246 | 0.0 | 0.04 Other | | 0.04905 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 24 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324997 -17.844989 -17.844989 11.394993 0.20097939 2.5367351 31.447264 -17.844989 0 1325000 -17.845031 -17.845031 6.4631671 4.589711 3.8280108 10.97178 -17.845031 0 1325100 -17.845657 -17.845657 -1.0934706 -0.30415565 -1.5054022 -1.4708539 -17.845657 0 1325200 -17.845661 -17.845661 -0.085741537 0.021149874 0.094672694 -0.37304718 -17.845661 0 1325300 -17.845662 -17.845662 -0.011337798 0.16164167 -0.088045099 -0.10760996 -17.845662 0 1325400 -17.845663 -17.845663 0.022077522 0.017247688 -0.071708687 0.12069357 -17.845663 0 1325500 -17.845663 -17.845663 0.00010471428 0.00032051909 -2.9947172e-05 2.3570922e-05 -17.845663 0 1325600 -17.845663 -17.845663 -5.420154e-06 -3.1102504e-06 -1.5605285e-06 -1.1589683e-05 -17.845663 0 1325699 -17.845663 -17.845663 -7.4316292e-08 -8.365327e-07 4.5968713e-07 1.5389669e-07 -17.845663 0 Loop time of 1.52858 on 1 procs for 702 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 = -17.8449891167 -17.8456628954 -17.8456628954 Force two-norm initial, final = 0.136365 4.47026e-09 Force max component initial, final = 0.133543 3.55401e-09 Final line search alpha, max atom move = 1 3.55401e-09 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4291 | 1.4291 | 1.4291 | 0.0 | 93.49 Neigh | 0.021965 | 0.021965 | 0.021965 | 0.0 | 1.44 Comm | 0.01891 | 0.01891 | 0.01891 | 0.0 | 1.24 Output | 0.00011754 | 0.00011754 | 0.00011754 | 0.0 | 0.01 Modify | 0.00071144 | 0.00071144 | 0.00071144 | 0.0 | 0.05 Other | | 0.05775 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 1325699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325699 -17.834342 -17.834342 13.359212 -1.8049529 2.3278564 39.554734 -17.834342 0 1325700 -17.83439 -17.83439 -7.6952962 -10.397576 -8.8013558 -3.8869566 -17.83439 0 1325800 -17.835354 -17.835354 0.32744633 0.58242176 0.27477715 0.12514007 -17.835354 0 1325900 -17.835364 -17.835364 0.0096861219 -0.037190789 0.023054567 0.043194588 -17.835364 0 1326000 -17.835364 -17.835364 0.025157402 0.03471445 0.0093897815 0.031367973 -17.835364 0 1326100 -17.835364 -17.835364 -0.010661551 -0.029783891 -0.0077435341 0.005542771 -17.835364 0 1326200 -17.835364 -17.835364 -0.0058907767 0.00073395807 -0.0071553584 -0.01125093 -17.835364 0 1326300 -17.835364 -17.835364 -0.00023575731 -0.0013101193 0.00037786126 0.00022498612 -17.835364 0 1326370 -17.835364 -17.835364 -4.1723473e-05 -8.4869169e-05 -3.586432e-05 -4.4369308e-06 -17.835364 0 Loop time of 1.43081 on 1 procs for 671 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 = -17.8343419876 -17.8353643669 -17.8353643669 Force two-norm initial, final = 0.171435 6.8094e-07 Force max component initial, final = 0.16803 3.60726e-07 Final line search alpha, max atom move = 1 3.60726e-07 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3372 | 1.3372 | 1.3372 | 0.0 | 93.46 Neigh | 0.020248 | 0.020248 | 0.020248 | 0.0 | 1.42 Comm | 0.017867 | 0.017867 | 0.017867 | 0.0 | 1.25 Output | 0.00013828 | 0.00013828 | 0.00013828 | 0.0 | 0.01 Modify | 0.00067091 | 0.00067091 | 0.00067091 | 0.0 | 0.05 Other | | 0.05468 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15656 ave 15656 max 15656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15656 Ave neighs/atom = 134.966 Neighbor list builds = 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 : 1326370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326370 -17.82341 -17.82341 14.602368 -1.6172915 2.701819 42.722577 -17.82341 0 1326400 -17.82445 -17.82445 -1.1781763 -2.1287217 -0.17227615 -1.233531 -17.82445 0 1326500 -17.824565 -17.824565 -0.082197694 -0.012703075 -0.14859812 -0.085291885 -17.824565 0 1326600 -17.824568 -17.824568 -0.056321994 -0.065441093 -0.043698988 -0.0598259 -17.824568 0 1326700 -17.824569 -17.824569 0.025279503 0.021921447 0.038839377 0.015077685 -17.824569 0 1326800 -17.824569 -17.824569 -0.061679695 -0.048253059 -0.16598153 0.029195501 -17.824569 0 1326900 -17.824569 -17.824569 -0.023023297 -0.053439116 -0.019321283 0.0036905074 -17.824569 0 1327000 -17.824569 -17.824569 -0.019187955 -0.017208782 -0.036221772 -0.004133311 -17.824569 0 1327100 -17.824569 -17.824569 -0.0071061063 -0.0033143338 -0.010089187 -0.0079147984 -17.824569 0 1327200 -17.824569 -17.824569 -0.0013730017 -0.0006643782 -0.0006826666 -0.0027719603 -17.824569 0 1327238 -17.824569 -17.824569 4.9905608e-05 0.00036973638 0.00039735166 -0.00061737121 -17.824569 0 Loop time of 1.79849 on 1 procs for 868 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 = -17.8234100255 -17.8245692833 -17.8245692833 Force two-norm initial, final = 0.185152 3.6775e-06 Force max component initial, final = 0.181563 2.62358e-06 Final line search alpha, max atom move = 1 2.62358e-06 Iterations, force evaluations = 868 1733 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6824 | 1.6824 | 1.6824 | 0.0 | 93.54 Neigh | 0.023582 | 0.023582 | 0.023582 | 0.0 | 1.31 Comm | 0.022389 | 0.022389 | 0.022389 | 0.0 | 1.24 Output | 0.00018859 | 0.00018859 | 0.00018859 | 0.0 | 0.01 Modify | 0.00090694 | 0.00090694 | 0.00090694 | 0.0 | 0.05 Other | | 0.06904 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 58 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1327238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327238 -17.81321 -17.81321 14.452296 -3.0300852 3.8278746 42.559099 -17.81321 0 1327300 -17.814284 -17.814284 -0.3320999 -0.11822947 0.80229242 -1.6803626 -17.814284 0 1327400 -17.814318 -17.814318 0.035667422 0.051255661 0.058109244 -0.00236264 -17.814318 0 1327500 -17.814318 -17.814318 0.033820473 0.030626816 0.034048101 0.036786503 -17.814318 0 1327600 -17.814319 -17.814319 0.0095933524 0.0087873634 0.00024687456 0.019745819 -17.814319 0 1327700 -17.814319 -17.814319 0.0012623876 0.0047762373 0.001867419 -0.0028564936 -17.814319 0 1327800 -17.814319 -17.814319 -2.2033792e-06 0.0001854259 -0.00031367491 0.00012163887 -17.814319 0 1327856 -17.814319 -17.814319 0.00012176218 7.4554591e-05 0.00021343613 7.7295826e-05 -17.814319 0 Loop time of 1.30722 on 1 procs for 618 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 = -17.813209595 -17.8143187995 -17.8143187995 Force two-norm initial, final = 0.185025 1.0328e-06 Force max component initial, final = 0.180952 9.07844e-07 Final line search alpha, max atom move = 1 9.07844e-07 Iterations, force evaluations = 618 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2225 | 1.2225 | 1.2225 | 0.0 | 93.52 Neigh | 0.01747 | 0.01747 | 0.01747 | 0.0 | 1.34 Comm | 0.016314 | 0.016314 | 0.016314 | 0.0 | 1.25 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.05 Other | | 0.05025 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1327856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327856 -17.804225 -17.804225 12.34714 -3.4579758 2.705403 37.793992 -17.804225 0 1327900 -17.805072 -17.805072 1.088532 0.21602709 1.9651933 1.0843754 -17.805072 0 1328000 -17.805117 -17.805117 0.036828771 0.054107036 0.044003346 0.012375932 -17.805117 0 1328100 -17.805117 -17.805117 0.017759468 -0.078560569 0.075903997 0.055934975 -17.805117 0 1328200 -17.805117 -17.805117 0.02355276 0.014480612 0.039846906 0.016330762 -17.805117 0 1328300 -17.805117 -17.805117 -0.0024092367 -0.0011828561 -0.00028703066 -0.0057578232 -17.805117 0 1328360 -17.805117 -17.805117 2.6428393e-06 6.896256e-05 1.8961802e-05 -7.9995844e-05 -17.805117 0 Loop time of 1.10771 on 1 procs for 504 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 = -17.8042246529 -17.805117479 -17.805117479 Force two-norm initial, final = 0.164442 6.1803e-07 Force max component initial, final = 0.160768 3.40277e-07 Final line search alpha, max atom move = 1 3.40277e-07 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0294 | 1.0294 | 1.0294 | 0.0 | 92.93 Neigh | 0.022241 | 0.022241 | 0.022241 | 0.0 | 2.01 Comm | 0.014013 | 0.014013 | 0.014013 | 0.0 | 1.27 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.05 Other | | 0.04147 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1328360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328360 -17.796587 -17.796587 11.35358 -2.4524607 2.637906 33.875293 -17.796587 0 1328400 -17.797226 -17.797226 0.046563882 -0.18498487 -0.51399052 0.83866703 -17.797226 0 1328500 -17.797283 -17.797283 -0.10510204 -0.1320296 -0.21131596 0.028039447 -17.797283 0 1328600 -17.797285 -17.797285 -0.027201079 -0.039643795 -0.02649512 -0.015464321 -17.797285 0 1328700 -17.797285 -17.797285 -0.0058807699 -0.0088154269 0.0034895985 -0.012316481 -17.797285 0 1328800 -17.797285 -17.797285 -0.0015300804 -0.0014177662 -0.001133417 -0.0020390579 -17.797285 0 1328900 -17.797285 -17.797285 0.0010501067 0.00014454961 0.0011122623 0.001893508 -17.797285 0 1328962 -17.797285 -17.797285 -7.9160962e-05 -0.00031353534 0.00026800638 -0.00019195393 -17.797285 0 Loop time of 1.23684 on 1 procs for 602 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 = -17.796586612 -17.7972852018 -17.7972852018 Force two-norm initial, final = 0.147144 2.07342e-06 Force max component initial, final = 0.14416 1.33488e-06 Final line search alpha, max atom move = 1 1.33488e-06 Iterations, force evaluations = 602 1203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1546 | 1.1546 | 1.1546 | 0.0 | 93.35 Neigh | 0.018644 | 0.018644 | 0.018644 | 0.0 | 1.51 Comm | 0.015784 | 0.015784 | 0.015784 | 0.0 | 1.28 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00062323 | 0.00062323 | 0.00062323 | 0.0 | 0.05 Other | | 0.04703 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 45 Dangerous builds = 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 : 1328962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328962 -17.790384 -17.790384 8.6905449 -2.6514731 1.6588515 27.064256 -17.790384 0 1329000 -17.790811 -17.790811 -1.6772241 -0.61241933 -0.60004369 -3.8192094 -17.790811 0 1329100 -17.790848 -17.790848 0.02196013 0.015489129 0.014454322 0.03593694 -17.790848 0 1329200 -17.790848 -17.790848 -0.0057321241 0.083062644 -0.11689126 0.016632246 -17.790848 0 1329300 -17.790848 -17.790848 -0.0087406716 -0.056159304 -0.038482916 0.068420205 -17.790848 0 1329400 -17.790848 -17.790848 -0.0084883801 -0.0055877776 -0.0091349432 -0.01074242 -17.790848 0 1329500 -17.790848 -17.790848 -0.00062238955 -0.00047230377 -0.00077575111 -0.00061911377 -17.790848 0 1329600 -17.790848 -17.790848 -0.00020905904 -0.00012209326 -0.00031819549 -0.00018688838 -17.790848 0 1329700 -17.790848 -17.790848 -1.0803666e-05 4.2987502e-05 -5.7612588e-05 -1.778591e-05 -17.790848 0 1329800 -17.790848 -17.790848 1.5618351e-05 0.00010056287 -4.6481715e-05 -7.2261067e-06 -17.790848 0 1329900 -17.790848 -17.790848 1.76716e-06 -2.1318265e-05 4.5921493e-05 -1.9301748e-05 -17.790848 0 1330000 -17.790848 -17.790848 -1.6160617e-05 -3.4937434e-05 7.0424604e-06 -2.0586878e-05 -17.790848 0 1330029 -17.790848 -17.790848 2.9651939e-09 4.1236352e-08 -2.043657e-08 -1.19042e-08 -17.790848 0 Loop time of 2.13947 on 1 procs for 1067 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7903842379 -17.790848427 -17.790848427 Force two-norm initial, final = 0.117771 6.81446e-09 Force max component initial, final = 0.115221 1.2453e-09 Final line search alpha, max atom move = 0.5 6.22648e-10 Iterations, force evaluations = 1067 2131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0158 | 2.0158 | 2.0158 | 0.0 | 94.22 Neigh | 0.014967 | 0.014967 | 0.014967 | 0.0 | 0.70 Comm | 0.025592 | 0.025592 | 0.025592 | 0.0 | 1.20 Output | 0.00021005 | 0.00021005 | 0.00021005 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.05 Other | | 0.08183 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 35 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330029 -17.785506 -17.785506 6.784117 -2.1728683 1.2904218 21.234798 -17.785506 0 1330100 -17.785783 -17.785783 0.87689499 1.0202982 0.076759402 1.5336274 -17.785783 0 1330200 -17.78579 -17.78579 -0.54184751 -0.96408551 -0.4312293 -0.23022771 -17.78579 0 1330300 -17.785792 -17.785792 -0.023213846 0.21317833 -0.17741107 -0.10540879 -17.785792 0 1330400 -17.785794 -17.785794 -0.021327722 -0.51442364 0.19301706 0.25742341 -17.785794 0 1330500 -17.785795 -17.785795 -0.0079112157 -0.0015300404 0.0016713123 -0.023874919 -17.785795 0 1330600 -17.785795 -17.785795 -0.011183426 0.016138199 -0.054092837 0.0044043606 -17.785795 0 1330700 -17.785795 -17.785795 -0.0075291759 -0.00049688215 -0.021048198 -0.0010424473 -17.785795 0 1330800 -17.785795 -17.785795 -0.00035091146 -0.0011043226 0.0015622128 -0.0015106246 -17.785795 0 1330900 -17.785795 -17.785795 -8.2698572e-06 -0.00018541748 0.0002020565 -4.144859e-05 -17.785795 0 1330957 -17.785795 -17.785795 6.4246334e-05 0.00011222112 0.00011914481 -3.8626932e-05 -17.785795 0 Loop time of 1.88124 on 1 procs for 928 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 = -17.7855059048 -17.7857946889 -17.7857946889 Force two-norm initial, final = 0.0924449 7.23368e-07 Force max component initial, final = 0.0904316 5.07514e-07 Final line search alpha, max atom move = 1 5.07514e-07 Iterations, force evaluations = 928 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7732 | 1.7732 | 1.7732 | 0.0 | 94.26 Neigh | 0.012719 | 0.012719 | 0.012719 | 0.0 | 0.68 Comm | 0.022578 | 0.022578 | 0.022578 | 0.0 | 1.20 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.0009048 | 0.0009048 | 0.0009048 | 0.0 | 0.05 Other | | 0.07168 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 31 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330957 -17.782005 -17.782005 4.1300127 -2.198653 0.35849889 14.230192 -17.782005 0 1331000 -17.78214 -17.78214 -0.090085876 -0.10429845 -0.035745951 -0.13021323 -17.78214 0 1331100 -17.782146 -17.782146 -0.0064305385 -0.0034014485 -0.0099323148 -0.0059578523 -17.782146 0 1331200 -17.782146 -17.782146 0.0071853897 0.0022828967 0.002525396 0.016747876 -17.782146 0 1331300 -17.782146 -17.782146 -0.0037378532 -0.0025345775 -0.0028776398 -0.0058013425 -17.782146 0 1331400 -17.782146 -17.782146 -0.00011680924 -0.00017157858 0.00016308217 -0.00034193131 -17.782146 0 1331436 -17.782146 -17.782146 -0.00055349602 -0.00072580399 -0.001074773 0.0001400889 -17.782146 0 Loop time of 0.940943 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 = -17.7820047001 -17.7821461486 -17.7821461486 Force two-norm initial, final = 0.0623705 5.62369e-06 Force max component initial, final = 0.0606169 4.57896e-06 Final line search alpha, max atom move = 1 4.57896e-06 Iterations, force evaluations = 479 955 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88654 | 0.88654 | 0.88654 | 0.0 | 94.22 Neigh | 0.0066671 | 0.0066671 | 0.0066671 | 0.0 | 0.71 Comm | 0.01133 | 0.01133 | 0.01133 | 0.0 | 1.20 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.05 Other | | 0.03588 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1331436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331436 -17.779798 -17.779798 3.0485151 -1.0273847 0.55233712 9.6205929 -17.779798 0 1331500 -17.779859 -17.779859 -0.11468486 0.046499241 -0.22330156 -0.16725225 -17.779859 0 1331600 -17.779859 -17.779859 0.0082840371 -0.0081915282 0.013513301 0.019530338 -17.779859 0 1331700 -17.779859 -17.779859 0.00093473554 0.0019634826 -0.0010866756 0.0019273996 -17.779859 0 1331791 -17.779859 -17.779859 1.4059443e-07 5.6141147e-07 -2.2530599e-06 2.1134317e-06 -17.779859 0 Loop time of 0.740036 on 1 procs for 355 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7797982404 -17.7798592422 -17.7798592422 Force two-norm initial, final = 0.0419004 4.76157e-07 Force max component initial, final = 0.040988 1.11257e-07 Final line search alpha, max atom move = 0.5 5.56286e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6965 | 0.6965 | 0.6965 | 0.0 | 94.12 Neigh | 0.0047011 | 0.0047011 | 0.0047011 | 0.0 | 0.64 Comm | 0.0088775 | 0.0088775 | 0.0088775 | 0.0 | 1.20 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.01 Modify | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.05 Other | | 0.02953 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1331791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331791 -17.778883 -17.778883 1.2697997 -0.41484406 0.21958295 4.0046602 -17.778883 0 1331800 -17.77889 -17.77889 0.15461756 1.560849 -1.2080914 0.11109506 -17.77889 0 1331900 -17.778894 -17.778894 0.0077421877 0.034170916 0.018418848 -0.029363201 -17.778894 0 1332000 -17.778894 -17.778894 -0.0030802826 -0.0052927509 -0.0020230342 -0.0019250626 -17.778894 0 1332100 -17.778894 -17.778894 0.00065825226 0.0004532966 0.00046475773 0.0010567024 -17.778894 0 1332176 -17.778894 -17.778894 -1.6923182e-05 -2.0293752e-05 -2.9024027e-05 -1.4517664e-06 -17.778894 0 Loop time of 0.755696 on 1 procs for 385 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.77888288 -17.7788936241 -17.7788936241 Force two-norm initial, final = 0.0174339 6.13155e-07 Force max component initial, final = 0.0170637 1.23676e-07 Final line search alpha, max atom move = 0.5 6.1838e-08 Iterations, force evaluations = 385 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71247 | 0.71247 | 0.71247 | 0.0 | 94.28 Neigh | 0.0033181 | 0.0033181 | 0.0033181 | 0.0 | 0.44 Comm | 0.010176 | 0.010176 | 0.010176 | 0.0 | 1.35 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.05 Other | | 0.02928 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1332176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332176 -17.779248 -17.779248 -1.2117994 0.16416441 -1.199645 -2.5999175 -17.779248 0 1332200 -17.779251 -17.779251 0.036059905 -0.010531271 -0.16323194 0.28194293 -17.779251 0 1332300 -17.779251 -17.779251 -0.045959307 0.040360861 -0.089460489 -0.088778293 -17.779251 0 1332400 -17.779251 -17.779251 -0.020908996 -0.035841224 -0.00088345861 -0.026002307 -17.779251 0 1332500 -17.779251 -17.779251 -0.019835708 -0.027847248 -0.027616978 -0.0040428981 -17.779251 0 1332600 -17.779251 -17.779251 -0.0021881899 -0.0043363774 -0.0092602561 0.0070320637 -17.779251 0 1332700 -17.779251 -17.779251 -0.0014621613 0.0018150147 -0.0025814354 -0.0036200631 -17.779251 0 1332800 -17.779251 -17.779251 -7.1277309e-05 -0.00044049395 -0.0003287153 0.00055537733 -17.779251 0 1332854 -17.779251 -17.779251 -0.00023322959 -0.00028937893 -0.00059315202 0.0001828422 -17.779251 0 Loop time of 1.43999 on 1 procs for 678 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 = -17.7792482563 -17.7792513564 -17.7792513564 Force two-norm initial, final = 0.0122927 2.94626e-06 Force max component initial, final = 0.0110787 2.52747e-06 Final line search alpha, max atom move = 1 2.52747e-06 Iterations, force evaluations = 678 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3649 | 1.3649 | 1.3649 | 0.0 | 94.78 Neigh | 0.0017889 | 0.0017889 | 0.0017889 | 0.0 | 0.12 Comm | 0.016607 | 0.016607 | 0.016607 | 0.0 | 1.15 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.05 Other | | 0.05592 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1332854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332854 -17.780898 -17.780898 -2.1552702 0.77721889 -0.4291036 -6.8139258 -17.780898 0 1332900 -17.780929 -17.780929 0.051358935 -0.74580311 0.42334476 0.47653516 -17.780929 0 1333000 -17.78093 -17.78093 0.011275575 0.0058376741 0.012278561 0.015710489 -17.78093 0 1333100 -17.78093 -17.78093 0.00467175 0.0024291689 0.0069170899 0.0046689913 -17.78093 0 1333200 -17.78093 -17.78093 0.0076003943 0.0039995378 0.0059124347 0.01288921 -17.78093 0 1333300 -17.78093 -17.78093 -4.3044251e-05 -2.4620457e-05 -0.00016583673 6.1324431e-05 -17.78093 0 1333400 -17.78093 -17.78093 1.0475918e-05 2.2321178e-05 1.0704898e-05 -1.5983234e-06 -17.78093 0 1333474 -17.78093 -17.78093 1.5782621e-06 2.4387161e-06 1.2795807e-06 1.0164894e-06 -17.78093 0 Loop time of 1.2332 on 1 procs for 620 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 = -17.7808977325 -17.7809298802 -17.7809298802 Force two-norm initial, final = 0.029709 1.47117e-08 Force max component initial, final = 0.0290341 1.03903e-08 Final line search alpha, max atom move = 1 1.03903e-08 Iterations, force evaluations = 620 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1656 | 1.1656 | 1.1656 | 0.0 | 94.52 Neigh | 0.004169 | 0.004169 | 0.004169 | 0.0 | 0.34 Comm | 0.015376 | 0.015376 | 0.015376 | 0.0 | 1.25 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.05 Other | | 0.04735 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1333474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333474 -17.783841 -17.783841 -3.8068296 1.3163802 -0.73406005 -12.002809 -17.783841 0 1333500 -17.783933 -17.783933 0.004685899 -0.6109468 0.22988925 0.39511524 -17.783933 0 1333600 -17.783939 -17.783939 1.0882962e-05 -0.056716965 -0.21067286 0.26742248 -17.783939 0 1333700 -17.78394 -17.78394 -0.08973376 -0.20500562 -0.14485288 0.080657226 -17.78394 0 1333800 -17.783941 -17.783941 0.020217987 -0.03175957 -0.070239286 0.16265282 -17.783941 0 1333900 -17.783942 -17.783942 -0.00012726074 0.0067740464 -0.013409203 0.0062533742 -17.783942 0 1334000 -17.783942 -17.783942 -0.00039308823 -0.00034655636 -0.00040759063 -0.0004251177 -17.783942 0 1334100 -17.783942 -17.783942 2.0783368e-06 1.4350188e-06 4.3237677e-05 -3.8437685e-05 -17.783942 0 1334172 -17.783942 -17.783942 -2.5343262e-06 -8.2487005e-06 9.9257565e-06 -9.2800346e-06 -17.783942 0 Loop time of 1.4449 on 1 procs for 698 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 = -17.7838407099 -17.7839424966 -17.7839424966 Force two-norm initial, final = 0.0523021 6.85432e-08 Force max component initial, final = 0.0511394 4.22838e-08 Final line search alpha, max atom move = 1 4.22838e-08 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3675 | 1.3675 | 1.3675 | 0.0 | 94.64 Neigh | 0.003973 | 0.003973 | 0.003973 | 0.0 | 0.27 Comm | 0.017818 | 0.017818 | 0.017818 | 0.0 | 1.23 Output | 0.00012279 | 0.00012279 | 0.00012279 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.05 Other | | 0.05475 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1334172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334172 -17.788106 -17.788106 -5.4232608 1.7964488 -1.0342087 -17.032022 -17.788106 0 1334200 -17.788297 -17.788297 0.57164106 -1.0382672 2.1114572 0.64173318 -17.788297 0 1334300 -17.788312 -17.788312 0.019396855 0.21968867 -0.20008719 0.038589086 -17.788312 0 1334400 -17.788315 -17.788315 -0.0027094508 0.041709368 -0.098310119 0.048472399 -17.788315 0 1334500 -17.788315 -17.788315 0.0047846625 0.0237801 -0.052619353 0.04319324 -17.788315 0 1334600 -17.788315 -17.788315 -0.011631947 -0.010098784 -0.010408835 -0.014388221 -17.788315 0 1334700 -17.788315 -17.788315 -0.0038752081 -0.0014937116 -0.0015883373 -0.0085435755 -17.788315 0 1334800 -17.788315 -17.788315 -0.010959576 -0.01184361 -0.011209786 -0.0098253331 -17.788315 0 1334900 -17.788315 -17.788315 -0.010077199 -0.003692423 -0.0073662428 -0.019172931 -17.788315 0 1335000 -17.788315 -17.788315 -0.00024361477 -0.00031916232 0.0064652947 -0.0068769767 -17.788315 0 1335100 -17.788315 -17.788315 0.0011909052 0.00035571332 0.0026950546 0.00052194757 -17.788315 0 1335140 -17.788315 -17.788315 -8.2703048e-05 -0.00021930203 8.5630509e-06 -3.7370159e-05 -17.788315 0 Loop time of 1.96277 on 1 procs for 968 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 = -17.7881055072 -17.7883147585 -17.7883147585 Force two-norm initial, final = 0.0741805 1.01244e-06 Force max component initial, final = 0.0725555 9.33982e-07 Final line search alpha, max atom move = 1 9.33982e-07 Iterations, force evaluations = 968 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8504 | 1.8504 | 1.8504 | 0.0 | 94.27 Neigh | 0.010993 | 0.010993 | 0.010993 | 0.0 | 0.56 Comm | 0.02504 | 0.02504 | 0.02504 | 0.0 | 1.28 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.00099301 | 0.00099301 | 0.00099301 | 0.0 | 0.05 Other | | 0.07518 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1335140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335140 -17.793737 -17.793737 -6.2546969 3.1332181 -1.1383125 -20.758996 -17.793737 0 1335200 -17.794061 -17.794061 -0.10200889 -0.099470097 -0.10151784 -0.10503875 -17.794061 0 1335300 -17.794071 -17.794071 0.0020419292 0.0032140293 -0.0020945067 0.005006265 -17.794071 0 1335400 -17.794071 -17.794071 -0.0067475326 -0.026910879 0.00052634661 0.0061419346 -17.794071 0 1335500 -17.794071 -17.794071 -0.0093872805 -0.038078082 -0.041567569 0.051483809 -17.794071 0 1335600 -17.794071 -17.794071 0.00086199368 -0.0037729403 0.0059923337 0.00036658768 -17.794071 0 1335700 -17.794071 -17.794071 0.00033360357 0.0013300136 0.0001317369 -0.00046093979 -17.794071 0 1335800 -17.794071 -17.794071 0.00027960578 4.1839674e-05 7.2501066e-05 0.00072447659 -17.794071 0 1335850 -17.794071 -17.794071 -1.0912527e-06 -4.9611054e-05 -5.2795788e-06 5.1616875e-05 -17.794071 0 Loop time of 1.42412 on 1 procs for 710 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7937370288 -17.7940708763 -17.7940708763 Force two-norm initial, final = 0.0909867 7.89474e-07 Force max component initial, final = 0.0884123 2.1984e-07 Final line search alpha, max atom move = 0.5 1.0992e-07 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3413 | 1.3413 | 1.3413 | 0.0 | 94.18 Neigh | 0.010056 | 0.010056 | 0.010056 | 0.0 | 0.71 Comm | 0.018059 | 0.018059 | 0.018059 | 0.0 | 1.27 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.05 Other | | 0.05383 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1335850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335850 -17.80075 -17.80075 -8.507858 2.4598177 -1.6140768 -26.369315 -17.80075 0 1335900 -17.801239 -17.801239 0.12566112 -0.84392988 -0.019693386 1.2406066 -17.801239 0 1336000 -17.801273 -17.801273 0.010950111 0.061901129 0.0019811188 -0.031031913 -17.801273 0 1336100 -17.801273 -17.801273 0.05204651 0.036891813 0.024961759 0.094285957 -17.801273 0 1336200 -17.801273 -17.801273 6.3623876e-06 0.0002563637 -0.00012025671 -0.00011701983 -17.801273 0 1336216 -17.801273 -17.801273 -0.00032274722 -0.00084436 -0.00024906344 0.00012518177 -17.801273 0 Loop time of 0.788377 on 1 procs for 366 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 = -17.8007497449 -17.8012734809 -17.8012734809 Force two-norm initial, final = 0.1147 3.80482e-06 Force max component initial, final = 0.112277 3.59372e-06 Final line search alpha, max atom move = 1 3.59372e-06 Iterations, force evaluations = 366 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73095 | 0.73095 | 0.73095 | 0.0 | 92.72 Neigh | 0.016728 | 0.016728 | 0.016728 | 0.0 | 2.12 Comm | 0.010602 | 0.010602 | 0.010602 | 0.0 | 1.34 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.05 Other | | 0.02964 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1336216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336216 -17.80911 -17.80911 -9.5031413 3.3035086 -1.5992754 -30.213657 -17.80911 0 1336300 -17.809805 -17.809805 -0.89003319 -0.20959955 -1.1675432 -1.2929568 -17.809805 0 1336400 -17.809814 -17.809814 -0.0071917848 -0.010986261 -0.0059259961 -0.0046630972 -17.809814 0 1336500 -17.809814 -17.809814 0.013599455 0.0059895583 0.035085699 -0.000276892 -17.809814 0 1336575 -17.809814 -17.809814 -1.9090289e-06 9.2299136e-05 -4.2896592e-06 -9.3736563e-05 -17.809814 0 Loop time of 0.748437 on 1 procs for 359 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8091104654 -17.809814262 -17.809814262 Force two-norm initial, final = 0.131559 8.13146e-07 Force max component initial, final = 0.1286 3.9899e-07 Final line search alpha, max atom move = 0.5 1.99495e-07 Iterations, force evaluations = 359 717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69748 | 0.69748 | 0.69748 | 0.0 | 93.19 Neigh | 0.011626 | 0.011626 | 0.011626 | 0.0 | 1.55 Comm | 0.0095496 | 0.0095496 | 0.0095496 | 0.0 | 1.28 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00036907 | 0.00036907 | 0.00036907 | 0.0 | 0.05 Other | | 0.02936 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1336575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336575 -17.818695 -17.818695 -12.140824 1.0212111 -2.692476 -34.751208 -17.818695 0 1336600 -17.819502 -17.819502 -0.6291714 -3.5008036 2.1921433 -0.57885389 -17.819502 0 1336700 -17.819616 -17.819616 0.26628299 0.064639783 0.32797863 0.40623057 -17.819616 0 1336800 -17.819617 -17.819617 -0.067829836 -0.025684037 -0.027097418 -0.15070805 -17.819617 0 1336900 -17.819617 -17.819617 -0.061116504 -0.078121025 -0.024487711 -0.080740776 -17.819617 0 1337000 -17.819617 -17.819617 -0.0028385938 -0.0046668804 -0.0042026708 0.00035376987 -17.819617 0 1337100 -17.819617 -17.819617 -0.0015812985 -0.0067332419 -0.0073122201 0.0093015665 -17.819617 0 1337200 -17.819617 -17.819617 -0.001532989 -0.00083629061 -0.00032993012 -0.0034327461 -17.819617 0 1337300 -17.819617 -17.819617 -1.9866172e-05 -2.6027533e-05 -2.3390685e-05 -1.0180298e-05 -17.819617 0 1337304 -17.819617 -17.819617 6.9870005e-09 9.4607278e-07 -1.1792205e-06 2.5410868e-07 -17.819617 0 Loop time of 1.51723 on 1 procs for 729 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.818694998 -17.8196172185 -17.8196172185 Force two-norm initial, final = 0.150628 6.41353e-08 Force max component initial, final = 0.147856 1.20845e-08 Final line search alpha, max atom move = 0.5 6.04225e-09 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4206 | 1.4206 | 1.4206 | 0.0 | 93.63 Neigh | 0.018198 | 0.018198 | 0.018198 | 0.0 | 1.20 Comm | 0.018902 | 0.018902 | 0.018902 | 0.0 | 1.25 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00072932 | 0.00072932 | 0.00072932 | 0.0 | 0.05 Other | | 0.05861 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 44 Dangerous builds = 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 : 1337304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337304 -17.829243 -17.829243 -12.125634 1.3420225 -2.197951 -35.520973 -17.829243 0 1337400 -17.830245 -17.830245 0.0070799134 0.11821431 0.041443658 -0.13841822 -17.830245 0 1337500 -17.830251 -17.830251 0.059231542 0.013311819 0.097978528 0.066404278 -17.830251 0 1337600 -17.830251 -17.830251 -0.018168647 0.024149578 -0.040029914 -0.038625606 -17.830251 0 1337700 -17.830251 -17.830251 -0.14621605 -0.18402151 -0.12408278 -0.13054386 -17.830251 0 1337800 -17.830251 -17.830251 0.0019026822 -3.8452251e-05 -0.019384642 0.025131141 -17.830251 0 1337900 -17.830251 -17.830251 0.0006921286 0.000466559 0.0010243112 0.0005855156 -17.830251 0 1338000 -17.830251 -17.830251 0.00014317561 -0.0013865383 0.0011285155 0.00068754966 -17.830251 0 1338048 -17.830251 -17.830251 -0.0003111878 -0.00077026734 -0.00025681925 9.3523174e-05 -17.830251 0 Loop time of 1.53029 on 1 procs for 744 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 = -17.829242769 -17.8302513972 -17.8302513972 Force two-norm initial, final = 0.153939 3.5584e-06 Force max component initial, final = 0.151059 3.27385e-06 Final line search alpha, max atom move = 1 3.27385e-06 Iterations, force evaluations = 744 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4268 | 1.4268 | 1.4268 | 0.0 | 93.24 Neigh | 0.024438 | 0.024438 | 0.024438 | 0.0 | 1.60 Comm | 0.019592 | 0.019592 | 0.019592 | 0.0 | 1.28 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.05 Other | | 0.05853 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338048 -17.839949 -17.839949 -10.926053 2.9446856 -2.0202045 -33.702639 -17.839949 0 1338100 -17.840866 -17.840866 -1.0010357 -1.510375 -0.94561287 -0.54711929 -17.840866 0 1338200 -17.840917 -17.840917 -2.591152e-05 -0.0015498758 0.0035895694 -0.0021174281 -17.840917 0 1338300 -17.840917 -17.840917 0.022810369 -0.0040257524 0.10025624 -0.027799384 -17.840917 0 1338400 -17.840917 -17.840917 -0.00086574889 -0.00020588542 -0.0008490912 -0.0015422701 -17.840917 0 1338482 -17.840917 -17.840917 0.00028383365 0.00033877932 0.00047673361 3.5988027e-05 -17.840917 0 Loop time of 0.895279 on 1 procs for 434 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8399488971 -17.8409173025 -17.8409173025 Force two-norm initial, final = 0.146585 2.9228e-06 Force max component initial, final = 0.143259 2.02569e-06 Final line search alpha, max atom move = 1 2.02569e-06 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.82427 | 0.82427 | 0.82427 | 0.0 | 92.07 Neigh | 0.024642 | 0.024642 | 0.024642 | 0.0 | 2.75 Comm | 0.012639 | 0.012639 | 0.012639 | 0.0 | 1.41 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.05 Other | | 0.03322 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 62 Dangerous builds = 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 : 1338482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338482 -17.849735 -17.849735 -10.431481 1.1429962 -1.7559649 -30.681473 -17.849735 0 1338500 -17.850389 -17.850389 -0.38393937 -0.17045985 -0.47677628 -0.50458198 -17.850389 0 1338600 -17.850495 -17.850495 -0.31893796 -0.24173607 -0.56950875 -0.14556906 -17.850495 0 1338700 -17.850497 -17.850497 0.015561946 -0.18282885 -0.12244672 0.3519614 -17.850497 0 1338800 -17.850499 -17.850499 0.44025818 0.55055263 0.58529969 0.18492221 -17.850499 0 1338900 -17.8505 -17.8505 -0.023559808 -0.03680263 -0.016024773 -0.017852021 -17.8505 0 1339000 -17.8505 -17.8505 0.0021203019 -0.00064102411 0.000675063 0.0063268668 -17.8505 0 1339100 -17.8505 -17.8505 -5.0261429e-05 -0.00010950359 0.0001647399 -0.00020602059 -17.8505 0 1339167 -17.8505 -17.8505 -6.3558287e-05 -0.00012813326 -6.9610854e-05 7.0692549e-06 -17.8505 0 Loop time of 1.45117 on 1 procs for 685 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 = -17.8497346275 -17.8504997762 -17.8504997762 Force two-norm initial, final = 0.132912 6.78033e-07 Force max component initial, final = 0.13036 5.44142e-07 Final line search alpha, max atom move = 1 5.44142e-07 Iterations, force evaluations = 685 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3594 | 1.3594 | 1.3594 | 0.0 | 93.68 Neigh | 0.017977 | 0.017977 | 0.017977 | 0.0 | 1.24 Comm | 0.018003 | 0.018003 | 0.018003 | 0.0 | 1.24 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.05 Other | | 0.05496 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1339167 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339167 -17.856991 -17.856991 -8.316103 -0.98878689 -1.7577753 -22.201747 -17.856991 0 1339200 -17.857349 -17.857349 0.19577373 0.36586084 -0.11506309 0.33652344 -17.857349 0 1339300 -17.857379 -17.857379 0.17886126 0.22993199 0.7348337 -0.42818193 -17.857379 0 1339400 -17.857382 -17.857382 0.060233269 0.2506122 -0.049581127 -0.020331266 -17.857382 0 1339500 -17.857384 -17.857384 -0.059513019 0.14548211 -0.28363018 -0.040390982 -17.857384 0 1339600 -17.857385 -17.857385 -0.075711371 -0.075367833 -0.080780011 -0.070986269 -17.857385 0 1339700 -17.857385 -17.857385 0.056637053 0.062961455 0.063367649 0.043582055 -17.857385 0 1339800 -17.857385 -17.857385 -0.057513617 -0.055024656 -0.063249724 -0.054266471 -17.857385 0 1339900 -17.857385 -17.857385 -0.00063744266 -0.0056201992 -0.0034090008 0.0071168721 -17.857385 0 1340000 -17.857385 -17.857385 -0.00042901331 0.0024405148 -0.0022620617 -0.0014654931 -17.857385 0 1340100 -17.857385 -17.857385 -0.00010653369 0.00044088126 -0.00092670592 0.0001662236 -17.857385 0 1340146 -17.857385 -17.857385 -2.1211826e-05 -0.00016759562 0.00020380991 -9.984976e-05 -17.857385 0 Loop time of 2.10099 on 1 procs for 979 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 = -17.8569906268 -17.8573853287 -17.8573853287 Force two-norm initial, final = 0.0963416 1.20585e-06 Force max component initial, final = 0.0942961 8.65423e-07 Final line search alpha, max atom move = 1 8.65423e-07 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9767 | 1.9767 | 1.9767 | 0.0 | 94.08 Neigh | 0.018046 | 0.018046 | 0.018046 | 0.0 | 0.86 Comm | 0.025165 | 0.025165 | 0.025165 | 0.0 | 1.20 Output | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.01 Modify | 0.0010641 | 0.0010641 | 0.0010641 | 0.0 | 0.05 Other | | 0.0798 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1340146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340146 -17.859989 -17.859989 -3.0104635 -1.1591538 0.63257 -8.5048067 -17.859989 0 1340200 -17.860042 -17.860042 -0.087908691 -0.16354491 -0.25492486 0.1547437 -17.860042 0 1340300 -17.860044 -17.860044 0.01490778 -0.0075972063 -0.065100206 0.11742075 -17.860044 0 1340400 -17.860044 -17.860044 -0.022975521 -0.053871801 -0.05888106 0.043826299 -17.860044 0 1340500 -17.860044 -17.860044 0.008519098 0.0045738976 0.0061065424 0.014876854 -17.860044 0 1340600 -17.860044 -17.860044 -0.0040893713 -0.0029197921 -0.0056203595 -0.0037279624 -17.860044 0 1340700 -17.860044 -17.860044 -0.00010557333 0.00019445958 -0.00023136025 -0.00027981934 -17.860044 0 1340800 -17.860044 -17.860044 -0.00027120733 -0.00027711629 -0.00035822117 -0.00017828454 -17.860044 0 1340900 -17.860044 -17.860044 3.7159529e-05 -1.2326648e-05 8.3691574e-05 4.0113659e-05 -17.860044 0 1341000 -17.860044 -17.860044 3.1717699e-05 8.1120258e-05 -1.9893406e-05 3.3926244e-05 -17.860044 0 1341033 -17.860044 -17.860044 1.3798206e-06 -3.8934819e-05 -1.4924274e-05 5.7998555e-05 -17.860044 0 Loop time of 1.80316 on 1 procs for 887 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 = -17.8599886649 -17.860044451 -17.860044451 Force two-norm initial, final = 0.0371816 3.0387e-07 Force max component initial, final = 0.0361119 2.4627e-07 Final line search alpha, max atom move = 1 2.4627e-07 Iterations, force evaluations = 887 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.706 | 1.706 | 1.706 | 0.0 | 94.61 Neigh | 0.0054557 | 0.0054557 | 0.0054557 | 0.0 | 0.30 Comm | 0.021196 | 0.021196 | 0.021196 | 0.0 | 1.18 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00086093 | 0.00086093 | 0.00086093 | 0.0 | 0.05 Other | | 0.06953 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1341033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341033 -17.857938 -17.857938 2.8357299 -1.377031 2.2849929 7.5992277 -17.857938 0 1341100 -17.857981 -17.857981 -0.0012077726 0.021394386 -0.052307339 0.027289635 -17.857981 0 1341200 -17.857981 -17.857981 -0.0083584357 -0.018215091 -0.028102252 0.021242036 -17.857981 0 1341300 -17.857981 -17.857981 -0.0061877352 -0.017372155 -0.022519947 0.021328896 -17.857981 0 1341400 -17.857981 -17.857981 -0.00082354656 0.0028590561 0.0046689881 -0.0099986838 -17.857981 0 1341500 -17.857981 -17.857981 0.0026597415 0.0063038022 0.0011463386 0.00052908375 -17.857981 0 1341600 -17.857981 -17.857981 0.0016125697 0.0021659084 0.0031689241 -0.00049712355 -17.857981 0 1341700 -17.857981 -17.857981 -0.00046337072 0.00028794678 -0.00022685767 -0.0014512013 -17.857981 0 1341701 -17.857981 -17.857981 -7.1290857e-05 -0.00038183173 0.00012320799 4.4751164e-05 -17.857981 0 Loop time of 1.37667 on 1 procs for 668 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 = -17.8579375034 -17.8579810386 -17.8579810386 Force two-norm initial, final = 0.0347513 2.58934e-06 Force max component initial, final = 0.0322636 1.62136e-06 Final line search alpha, max atom move = 1 1.62136e-06 Iterations, force evaluations = 668 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3046 | 1.3046 | 1.3046 | 0.0 | 94.77 Neigh | 0.0024343 | 0.0024343 | 0.0024343 | 0.0 | 0.18 Comm | 0.016359 | 0.016359 | 0.016359 | 0.0 | 1.19 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.05 Other | | 0.05243 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1341701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341701 -17.85156 -17.85156 7.4662211 -3.1651313 3.4933931 22.070402 -17.85156 0 1341800 -17.851898 -17.851898 0.13186007 -0.020023119 0.43908454 -0.023481199 -17.851898 0 1341900 -17.851902 -17.851902 0.17644959 -0.057620511 0.28620306 0.30076623 -17.851902 0 1342000 -17.851903 -17.851903 -0.0070753118 -0.1481794 -0.10313927 0.23009273 -17.851903 0 1342100 -17.851905 -17.851905 0.30677561 0.36837719 0.1834244 0.36852522 -17.851905 0 1342200 -17.851905 -17.851905 -0.0056537409 -0.020514047 0.017038659 -0.013485834 -17.851905 0 1342300 -17.851905 -17.851905 -0.0028623459 0.001488044 -0.0069470897 -0.0031279919 -17.851905 0 1342400 -17.851905 -17.851905 0.0029393542 -0.00074407908 0.0039685855 0.0055935563 -17.851905 0 1342500 -17.851905 -17.851905 -5.9570515e-05 -0.0008847298 0.00033451601 0.00037150225 -17.851905 0 1342600 -17.851905 -17.851905 9.9498476e-06 6.2719275e-05 -7.0064559e-05 3.7194827e-05 -17.851905 0 1342613 -17.851905 -17.851905 -0.00015746271 -0.00017754137 -0.00012671654 -0.00016813021 -17.851905 0 Loop time of 1.87156 on 1 procs for 912 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 = -17.8515599751 -17.8519049247 -17.8519049247 Force two-norm initial, final = 0.0974822 1.47752e-06 Force max component initial, final = 0.0937112 7.54118e-07 Final line search alpha, max atom move = 1 7.54118e-07 Iterations, force evaluations = 912 1823 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7617 | 1.7617 | 1.7617 | 0.0 | 94.13 Neigh | 0.013446 | 0.013446 | 0.013446 | 0.0 | 0.72 Comm | 0.023321 | 0.023321 | 0.023321 | 0.0 | 1.25 Output | 0.00015211 | 0.00015211 | 0.00015211 | 0.0 | 0.01 Modify | 0.00094533 | 0.00094533 | 0.00094533 | 0.0 | 0.05 Other | | 0.07196 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 35 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1342613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342613 -17.842605 -17.842605 10.859328 -3.7810556 4.2699463 32.089094 -17.842605 0 1342700 -17.84329 -17.84329 -0.0034123377 -0.2560896 0.36074721 -0.11489462 -17.84329 0 1342800 -17.8433 -17.8433 0.01568453 -0.029134955 0.057276694 0.01891185 -17.8433 0 1342900 -17.8433 -17.8433 0.01089093 -0.020719962 0.049216265 0.0041764876 -17.8433 0 1343000 -17.8433 -17.8433 0.001090265 0.00080679866 0.00046886899 0.0019951272 -17.8433 0 1343100 -17.8433 -17.8433 -0.0027889067 -0.0024804012 -0.0022381294 -0.0036481894 -17.8433 0 1343200 -17.8433 -17.8433 -0.0012014371 -0.002681391 -0.0035803733 0.0026574531 -17.8433 0 1343300 -17.8433 -17.8433 0.00037161595 9.5257789e-05 0.00010483123 0.00091475884 -17.8433 0 1343392 -17.8433 -17.8433 -0.0016041303 -0.001935597 -0.0019689842 -0.0009078099 -17.8433 0 Loop time of 1.50942 on 1 procs for 779 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 = -17.842604859 -17.8433000059 -17.8433000059 Force two-norm initial, final = 0.140805 1.24105e-05 Force max component initial, final = 0.136282 8.36437e-06 Final line search alpha, max atom move = 1 8.36437e-06 Iterations, force evaluations = 779 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4152 | 1.4152 | 1.4152 | 0.0 | 93.76 Neigh | 0.014329 | 0.014329 | 0.014329 | 0.0 | 0.95 Comm | 0.018959 | 0.018959 | 0.018959 | 0.0 | 1.26 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00077987 | 0.00077987 | 0.00077987 | 0.0 | 0.05 Other | | 0.06008 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1343392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343392 -17.832829 -17.832829 12.715821 -3.1325586 4.4720571 36.807964 -17.832829 0 1343400 -17.833443 -17.833443 -1.5479393 -1.7821624 -1.548754 -1.3129016 -17.833443 0 1343500 -17.833693 -17.833693 -0.79629998 -3.3282472 -0.08018641 1.0195336 -17.833693 0 1343600 -17.833714 -17.833714 -0.49662266 -0.84065588 -0.038297729 -0.61091437 -17.833714 0 1343700 -17.833715 -17.833715 0.064452611 0.072255128 0.085482618 0.035620088 -17.833715 0 1343800 -17.833715 -17.833715 -0.093007361 -0.070083102 -0.09687962 -0.11205936 -17.833715 0 1343900 -17.833715 -17.833715 -0.0062493185 0.0066536003 0.010712005 -0.036113561 -17.833715 0 1344000 -17.833715 -17.833715 0.01219795 0.013935595 0.018680245 0.0039780111 -17.833715 0 1344100 -17.833715 -17.833715 -0.00034929798 -0.00041689295 -0.0002856564 -0.00034534461 -17.833715 0 1344200 -17.833715 -17.833715 0.00061956818 0.0010379737 0.0007279232 9.2807636e-05 -17.833715 0 1344253 -17.833715 -17.833715 2.1905931e-05 2.9345498e-05 3.1910255e-05 4.4620405e-06 -17.833715 0 Loop time of 1.73791 on 1 procs for 861 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 = -17.8328294726 -17.8337147771 -17.8337147771 Force two-norm initial, final = 0.160781 1.89543e-07 Force max component initial, final = 0.156375 1.35612e-07 Final line search alpha, max atom move = 1 1.35612e-07 Iterations, force evaluations = 861 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6137 | 1.6137 | 1.6137 | 0.0 | 92.85 Neigh | 0.032131 | 0.032131 | 0.032131 | 0.0 | 1.85 Comm | 0.023325 | 0.023325 | 0.023325 | 0.0 | 1.34 Output | 0.00016546 | 0.00016546 | 0.00016546 | 0.0 | 0.01 Modify | 0.00080752 | 0.00080752 | 0.00080752 | 0.0 | 0.05 Other | | 0.06779 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 79 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 : 1344253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344253 -17.839781 -17.839781 -7.2925008 -1.5128537 0.84792619 -21.212575 -17.839781 0 1344300 -17.840096 -17.840096 0.27464777 0.50860547 -0.047445305 0.36278316 -17.840096 0 1344400 -17.840127 -17.840127 -0.030283813 -0.040230285 -0.1723041 0.12168294 -17.840127 0 1344500 -17.840127 -17.840127 -0.021092011 -0.0098694557 0.037332579 -0.090739156 -17.840127 0 1344600 -17.840127 -17.840127 -4.1407627e-05 -0.0013459983 -0.00086252648 0.0020843019 -17.840127 0 1344700 -17.840127 -17.840127 9.1269218e-05 -0.00049869403 7.6264552e-05 0.00069623713 -17.840127 0 1344729 -17.840127 -17.840127 0.00011632435 -2.9404833e-05 0.00031148643 6.6891435e-05 -17.840127 0 Loop time of 1.02208 on 1 procs for 476 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 = -17.8397809735 -17.8401269281 -17.8401269281 Force two-norm initial, final = 0.0919806 1.42054e-06 Force max component initial, final = 0.0901556 1.32345e-06 Final line search alpha, max atom move = 1 1.32345e-06 Iterations, force evaluations = 476 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95564 | 0.95564 | 0.95564 | 0.0 | 93.50 Neigh | 0.014066 | 0.014066 | 0.014066 | 0.0 | 1.38 Comm | 0.012699 | 0.012699 | 0.012699 | 0.0 | 1.24 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.05 Other | | 0.03909 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 34 Dangerous builds = 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 : 1344729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344729 -17.830174 -17.830174 11.797063 -4.6576384 5.0090474 35.039779 -17.830174 0 1344800 -17.830948 -17.830948 0.15910309 0.19761851 -1.0961974 1.3758882 -17.830948 0 1344900 -17.830961 -17.830961 -0.29184689 -0.5946037 -0.088330806 -0.19260616 -17.830961 0 1345000 -17.830963 -17.830963 -0.24323656 -0.27257287 -0.30214514 -0.15499166 -17.830963 0 1345100 -17.830973 -17.830973 -0.38635933 -0.53793326 0.12113797 -0.74228271 -17.830973 0 1345200 -17.830975 -17.830975 0.0033934719 0.0056704189 0.001743675 0.0027663217 -17.830975 0 1345282 -17.830975 -17.830975 -0.0005244837 -0.00078197768 -0.00017956227 -0.00061191116 -17.830975 0 Loop time of 1.15654 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 = -17.8301741972 -17.8309749142 -17.8309749142 Force two-norm initial, final = 0.154218 4.64283e-06 Force max component initial, final = 0.148884 3.32427e-06 Final line search alpha, max atom move = 1 3.32427e-06 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0796 | 1.0796 | 1.0796 | 0.0 | 93.34 Neigh | 0.017569 | 0.017569 | 0.017569 | 0.0 | 1.52 Comm | 0.014947 | 0.014947 | 0.014947 | 0.0 | 1.29 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.00055647 | 0.00055647 | 0.00055647 | 0.0 | 0.05 Other | | 0.04381 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 41 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345282 -17.821705 -17.821705 11.089414 -4.281301 4.4573823 33.092162 -17.821705 0 1345300 -17.822307 -17.822307 -0.93362056 -1.3697538 -0.80319146 -0.62791643 -17.822307 0 1345400 -17.822402 -17.822402 -0.25476267 0.093130662 0.048476865 -0.90589554 -17.822402 0 1345500 -17.82241 -17.82241 -0.32227 -0.32442484 -0.61167422 -0.030710941 -17.82241 0 1345600 -17.822412 -17.822412 0.042925507 0.05253982 0.051527564 0.024709138 -17.822412 0 1345700 -17.822412 -17.822412 -0.00029202192 -0.0023417507 -0.00087896559 0.0023446506 -17.822412 0 1345800 -17.822412 -17.822412 -0.0032941383 -0.0046324847 -0.0070752158 0.0018252856 -17.822412 0 1345900 -17.822412 -17.822412 -0.00039965146 -0.00067139719 -0.00062782173 0.00010026454 -17.822412 0 1345947 -17.822412 -17.822412 -0.00019934253 0.00017950555 -4.6289495e-05 -0.00073124366 -17.822412 0 Loop time of 1.33892 on 1 procs for 665 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 = -17.821705307 -17.8224121868 -17.8224121868 Force two-norm initial, final = 0.145428 3.24583e-06 Force max component initial, final = 0.140661 3.1081e-06 Final line search alpha, max atom move = 1 3.1081e-06 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2509 | 1.2509 | 1.2509 | 0.0 | 93.43 Neigh | 0.019309 | 0.019309 | 0.019309 | 0.0 | 1.44 Comm | 0.016701 | 0.016701 | 0.016701 | 0.0 | 1.25 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.05 Other | | 0.05116 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 44 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 : 1345947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345947 -17.814386 -17.814386 9.3264009 -4.4230002 3.4441022 28.958101 -17.814386 0 1346000 -17.814918 -17.814918 -0.16346687 -0.17335941 -0.45089463 0.13385344 -17.814918 0 1346100 -17.814933 -17.814933 -0.0029081069 -0.39928569 0.3071948 0.08336657 -17.814933 0 1346200 -17.814934 -17.814934 -0.041806021 0.020139368 -0.085944842 -0.059612589 -17.814934 0 1346300 -17.814934 -17.814934 0.011533138 0.018034766 0.064672345 -0.048107698 -17.814934 0 1346400 -17.814934 -17.814934 0.040886534 0.043342856 0.047294892 0.032021853 -17.814934 0 1346500 -17.814934 -17.814934 -0.0010462148 -0.0029565858 -0.0022892473 0.0021071886 -17.814934 0 1346600 -17.814934 -17.814934 -0.00048025864 -0.00025335133 -0.00016955756 -0.001017867 -17.814934 0 1346700 -17.814934 -17.814934 0.00060507948 0.00024196375 0.00093303656 0.00064023813 -17.814934 0 1346800 -17.814934 -17.814934 0.00017867196 0.00038702725 0.00014367929 5.3093375e-06 -17.814934 0 1346868 -17.814934 -17.814934 0.00010801458 2.9627965e-05 0.00020455654 8.9859224e-05 -17.814934 0 Loop time of 1.8108 on 1 procs for 921 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 = -17.8143859515 -17.8149339362 -17.8149339362 Force two-norm initial, final = 0.127418 1.10982e-06 Force max component initial, final = 0.123134 8.70044e-07 Final line search alpha, max atom move = 1 8.70044e-07 Iterations, force evaluations = 921 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.704 | 1.704 | 1.704 | 0.0 | 94.10 Neigh | 0.014296 | 0.014296 | 0.014296 | 0.0 | 0.79 Comm | 0.021996 | 0.021996 | 0.021996 | 0.0 | 1.21 Output | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.01 Modify | 0.00090313 | 0.00090313 | 0.00090313 | 0.0 | 0.05 Other | | 0.06942 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1346868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346868 -17.808461 -17.808461 7.9399784 -3.1131005 2.9357509 23.997285 -17.808461 0 1346900 -17.808799 -17.808799 -2.4684047 -4.499844 -0.13822756 -2.7671426 -17.808799 0 1347000 -17.808834 -17.808834 0.065531245 0.071990314 0.026214289 0.098389132 -17.808834 0 1347100 -17.808834 -17.808834 0.011234155 0.026426173 -0.052381989 0.059658281 -17.808834 0 1347200 -17.808834 -17.808834 0.0045955603 0.0091841075 -0.070835619 0.075438192 -17.808834 0 1347300 -17.808834 -17.808834 0.010978596 0.0077194893 0.0097356233 0.015480675 -17.808834 0 1347400 -17.808834 -17.808834 0.0010327065 0.0044011309 0.0031632728 -0.0044662843 -17.808834 0 1347500 -17.808834 -17.808834 -3.1780778e-05 -1.9113381e-05 -8.391643e-06 -6.7837309e-05 -17.808834 0 1347513 -17.808834 -17.808834 0.00017458787 0.00030048839 0.00021256514 1.0710095e-05 -17.808834 0 Loop time of 1.34532 on 1 procs for 645 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 = -17.8084611599 -17.8088342945 -17.8088342945 Force two-norm initial, final = 0.105314 1.57727e-06 Force max component initial, final = 0.102074 1.27856e-06 Final line search alpha, max atom move = 1 1.27856e-06 Iterations, force evaluations = 645 1289 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2607 | 1.2607 | 1.2607 | 0.0 | 93.71 Neigh | 0.016407 | 0.016407 | 0.016407 | 0.0 | 1.22 Comm | 0.016537 | 0.016537 | 0.016537 | 0.0 | 1.23 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00064111 | 0.00064111 | 0.00064111 | 0.0 | 0.05 Other | | 0.05092 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1347513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347513 -17.803959 -17.803959 6.8058482 -1.7631795 2.7143327 19.466391 -17.803959 0 1347600 -17.804192 -17.804192 0.37923101 1.3252465 -0.29525614 0.10770266 -17.804192 0 1347700 -17.804194 -17.804194 0.05796973 0.070470195 0.038828669 0.064610325 -17.804194 0 1347800 -17.804194 -17.804194 0.10795067 0.030057566 0.17893908 0.11485536 -17.804194 0 1347900 -17.804194 -17.804194 0.00066605186 -0.040063994 -0.02856455 0.070626699 -17.804194 0 1348000 -17.804194 -17.804194 -0.0013958086 -0.0005449483 -0.0020567482 -0.0015857292 -17.804194 0 1348100 -17.804194 -17.804194 9.4894047e-05 0.00028566794 8.3681973e-05 -8.4667769e-05 -17.804194 0 1348200 -17.804194 -17.804194 -6.9618517e-07 3.9251183e-06 -7.8068984e-06 1.7932246e-06 -17.804194 0 1348218 -17.804194 -17.804194 2.6204753e-07 3.8876362e-07 -7.686503e-07 1.1660293e-06 -17.804194 0 Loop time of 1.44674 on 1 procs for 705 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8039585132 -17.8041942468 -17.8041942468 Force two-norm initial, final = 0.0851656 1.13135e-08 Force max component initial, final = 0.0828248 4.96118e-09 Final line search alpha, max atom move = 0.5 2.48059e-09 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3614 | 1.3614 | 1.3614 | 0.0 | 94.10 Neigh | 0.011831 | 0.011831 | 0.011831 | 0.0 | 0.82 Comm | 0.017465 | 0.017465 | 0.017465 | 0.0 | 1.21 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00066209 | 0.00066209 | 0.00066209 | 0.0 | 0.05 Other | | 0.05524 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 30 Dangerous builds = 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 : 1348218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348218 -17.800872 -17.800872 4.1468667 -2.0887009 1.9196243 12.609677 -17.800872 0 1348300 -17.800985 -17.800985 -0.088329619 -0.54928078 -0.15188584 0.43617776 -17.800985 0 1348400 -17.800986 -17.800986 0.033365949 -0.02066007 0.029694129 0.091063788 -17.800986 0 1348500 -17.800986 -17.800986 0.0046286092 0.013669592 0.006751754 -0.0065355184 -17.800986 0 1348600 -17.800986 -17.800986 0.0033522555 -0.00051271933 0.0041031319 0.006466354 -17.800986 0 1348700 -17.800986 -17.800986 -0.0012988998 -0.0011319514 -0.0020323987 -0.00073234918 -17.800986 0 1348784 -17.800986 -17.800986 0.00010224544 0.00029744042 -1.8635698e-05 2.7931587e-05 -17.800986 0 Loop time of 1.11295 on 1 procs for 566 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 = -17.8008724883 -17.8009855566 -17.8009855566 Force two-norm initial, final = 0.0558328 1.27673e-06 Force max component initial, final = 0.053664 1.26609e-06 Final line search alpha, max atom move = 1 1.26609e-06 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0505 | 1.0505 | 1.0505 | 0.0 | 94.39 Neigh | 0.0052581 | 0.0052581 | 0.0052581 | 0.0 | 0.47 Comm | 0.013372 | 0.013372 | 0.013372 | 0.0 | 1.20 Output | 9.9421e-05 | 9.9421e-05 | 9.9421e-05 | 0.0 | 0.01 Modify | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.05 Other | | 0.04323 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1348784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348784 -17.799229 -17.799229 1.4858877 -1.4113457 0.14399017 5.7250187 -17.799229 0 1348800 -17.799252 -17.799252 0.17745978 0.18058538 0.096382725 0.25541123 -17.799252 0 1348900 -17.799256 -17.799256 0.00242882 -0.0011870298 0.0049759785 0.0034975114 -17.799256 0 1349000 -17.799256 -17.799256 0.00068028985 -0.00041919191 0.00069540564 0.0017646558 -17.799256 0 1349100 -17.799256 -17.799256 -3.0233389e-05 -0.00015657597 7.0554278e-05 -4.6784762e-06 -17.799256 0 1349200 -17.799256 -17.799256 3.5626549e-05 0.00013870068 0.00011224119 -0.00014406223 -17.799256 0 1349300 -17.799256 -17.799256 1.8903385e-06 -1.5529953e-05 3.5218793e-05 -1.4017824e-05 -17.799256 0 1349400 -17.799256 -17.799256 -1.4180662e-07 -1.7682439e-06 5.1073012e-07 8.3209394e-07 -17.799256 0 1349416 -17.799256 -17.799256 1.3040534e-06 8.2381698e-06 -2.5389403e-05 2.1063394e-05 -17.799256 0 Loop time of 1.28081 on 1 procs for 632 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 = -17.799229387 -17.7992559494 -17.7992559494 Force two-norm initial, final = 0.0255926 1.44985e-07 Force max component initial, final = 0.0243687 1.08077e-07 Final line search alpha, max atom move = 1 1.08077e-07 Iterations, force evaluations = 632 1263 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2127 | 1.2127 | 1.2127 | 0.0 | 94.68 Neigh | 0.0024099 | 0.0024099 | 0.0024099 | 0.0 | 0.19 Comm | 0.015166 | 0.015166 | 0.015166 | 0.0 | 1.18 Output | 0.00016832 | 0.00016832 | 0.00016832 | 0.0 | 0.01 Modify | 0.00064754 | 0.00064754 | 0.00064754 | 0.0 | 0.05 Other | | 0.04972 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349416 -17.798938 -17.798938 0.40589241 -0.13265518 0.12269446 1.2276379 -17.798938 0 1349500 -17.798939 -17.798939 0.015175364 0.014930155 0.037619247 -0.0070233096 -17.798939 0 1349600 -17.798939 -17.798939 0.0029080118 0.0033462058 0.012677163 -0.0072993331 -17.798939 0 1349700 -17.798939 -17.798939 0.0075770318 0.019295429 0.005121937 -0.0016862706 -17.798939 0 1349800 -17.798939 -17.798939 0.00057477531 0.0047113282 0.0056382896 -0.0086252919 -17.798939 0 1349882 -17.798939 -17.798939 3.2652831e-06 4.7051089e-06 4.2440738e-06 8.4666674e-07 -17.798939 0 Loop time of 0.948689 on 1 procs for 466 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 = -17.7989384447 -17.7989394923 -17.7989394923 Force two-norm initial, final = 0.00536456 4.48371e-08 Force max component initial, final = 0.00522579 2.0029e-08 Final line search alpha, max atom move = 1 2.0029e-08 Iterations, force evaluations = 466 931 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8989 | 0.8989 | 0.8989 | 0.0 | 94.75 Neigh | 0.00086498 | 0.00086498 | 0.00086498 | 0.0 | 0.09 Comm | 0.011234 | 0.011234 | 0.011234 | 0.0 | 1.18 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.05 Other | | 0.03716 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349882 -17.800015 -17.800015 -1.3800584 0.59059502 -0.4916189 -4.2391514 -17.800015 0 1349900 -17.800026 -17.800026 -0.029307211 -0.06977657 -0.02680052 0.0086554572 -17.800026 0 1350000 -17.800027 -17.800027 -0.0068897988 -0.061785732 -0.01276872 0.053885055 -17.800027 0 1350100 -17.800028 -17.800028 0.0012872352 0.0024190547 0.0075893858 -0.006146735 -17.800028 0 1350200 -17.800028 -17.800028 7.858569e-05 -0.0033720827 -0.0016721496 0.0052799894 -17.800028 0 1350300 -17.800028 -17.800028 0.00016386782 0.0017853748 0.0019687907 -0.003262562 -17.800028 0 1350329 -17.800028 -17.800028 -3.8069739e-05 -0.00026262628 0.00012861236 1.9804704e-05 -17.800028 0 Loop time of 0.908593 on 1 procs for 447 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 = -17.8000149911 -17.8000275687 -17.8000275687 Force two-norm initial, final = 0.0186176 1.51919e-06 Force max component initial, final = 0.0180454 1.11789e-06 Final line search alpha, max atom move = 1 1.11789e-06 Iterations, force evaluations = 447 893 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86031 | 0.86031 | 0.86031 | 0.0 | 94.69 Neigh | 0.002197 | 0.002197 | 0.002197 | 0.0 | 0.24 Comm | 0.011181 | 0.011181 | 0.011181 | 0.0 | 1.23 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.05 Other | | 0.03439 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1350329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350329 -17.802458 -17.802458 -3.1142646 1.2820932 -1.0921569 -9.53273 -17.802458 0 1350400 -17.802523 -17.802523 -0.16563198 -0.64832831 0.045803871 0.1056285 -17.802523 0 1350500 -17.802523 -17.802523 -0.013862685 0.0027225316 -0.048455 0.0041444139 -17.802523 0 1350600 -17.802523 -17.802523 -0.019022168 -0.026526602 -0.015523305 -0.015016597 -17.802523 0 1350700 -17.802523 -17.802523 -7.5977829e-06 -3.6928204e-05 -4.1398189e-05 5.5533044e-05 -17.802523 0 1350800 -17.802523 -17.802523 -0.0012988234 5.0312241e-05 -0.0014943749 -0.0024524077 -17.802523 0 1350874 -17.802523 -17.802523 -2.7862444e-05 -1.3928322e-05 -3.0525061e-07 -6.935376e-05 -17.802523 0 Loop time of 1.13693 on 1 procs for 545 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 = -17.8024582221 -17.8025231428 -17.8025231428 Force two-norm initial, final = 0.0418347 3.01669e-07 Force max component initial, final = 0.0405773 2.95214e-07 Final line search alpha, max atom move = 1 2.95214e-07 Iterations, force evaluations = 545 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0742 | 1.0742 | 1.0742 | 0.0 | 94.48 Neigh | 0.0041754 | 0.0041754 | 0.0041754 | 0.0 | 0.37 Comm | 0.014189 | 0.014189 | 0.014189 | 0.0 | 1.25 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00055432 | 0.00055432 | 0.00055432 | 0.0 | 0.05 Other | | 0.0437 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1350874 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350874 -17.806272 -17.806272 -4.7855981 1.9333743 -1.685082 -14.605087 -17.806272 0 1350900 -17.806413 -17.806413 1.4968026 1.454178 1.6368547 1.399375 -17.806413 0 1351000 -17.806423 -17.806423 0.10411716 0.54758677 -0.179241 -0.055994296 -17.806423 0 1351100 -17.806426 -17.806426 -0.0078771717 0.16035516 -0.12333266 -0.060654009 -17.806426 0 1351200 -17.806426 -17.806426 0.10290688 0.18647086 -0.096714872 0.21896465 -17.806426 0 1351300 -17.806428 -17.806428 -0.0011534932 0.0098006458 0.0028864554 -0.016147581 -17.806428 0 1351400 -17.806428 -17.806428 3.4136007e-06 1.5206609e-05 -0.00010717329 0.00010220748 -17.806428 0 1351497 -17.806428 -17.806428 0.00067964467 -0.00013415212 0.00085908545 0.0013140007 -17.806428 0 Loop time of 1.25591 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 = -17.8062719797 -17.8064275307 -17.8064275307 Force two-norm initial, final = 0.0640826 7.04982e-06 Force max component initial, final = 0.0621608 5.59258e-06 Final line search alpha, max atom move = 1 5.59258e-06 Iterations, force evaluations = 623 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1729 | 1.1729 | 1.1729 | 0.0 | 93.39 Neigh | 0.016123 | 0.016123 | 0.016123 | 0.0 | 1.28 Comm | 0.016472 | 0.016472 | 0.016472 | 0.0 | 1.31 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.05 Other | | 0.04967 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1351497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351497 -17.811449 -17.811449 -5.6197422 3.4612755 -2.0396949 -18.280807 -17.811449 0 1351500 -17.811466 -17.811466 1.5176099 -5.4513329 1.2750432 8.7291194 -17.811466 0 1351600 -17.811719 -17.811719 -0.090202833 0.0417617 0.1862089 -0.4985791 -17.811719 0 1351700 -17.811722 -17.811722 -0.06093729 -0.23367537 0.09018188 -0.039318378 -17.811722 0 1351800 -17.811723 -17.811723 -0.014105121 -0.028142645 0.0928034 -0.10697612 -17.811723 0 1351900 -17.811725 -17.811725 0.006800551 0.035277924 -0.013847477 -0.0010287944 -17.811725 0 1352000 -17.811725 -17.811725 -1.9365781e-05 0.00021101991 -0.00019400762 -7.5109638e-05 -17.811725 0 1352090 -17.811725 -17.811725 -1.8961771e-06 -1.3098739e-06 -1.8406544e-06 -2.5380029e-06 -17.811725 0 Loop time of 1.23311 on 1 procs for 593 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 = -17.8114490694 -17.8117248796 -17.8117248796 Force two-norm initial, final = 0.0809728 1.66465e-08 Force max component initial, final = 0.0777905 1.08001e-08 Final line search alpha, max atom move = 1 1.08001e-08 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1571 | 1.1571 | 1.1571 | 0.0 | 93.83 Neigh | 0.012787 | 0.012787 | 0.012787 | 0.0 | 1.04 Comm | 0.015855 | 0.015855 | 0.015855 | 0.0 | 1.29 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.05 Other | | 0.0467 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 33 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352090 -17.818032 -17.818032 -7.4842259 4.1115382 -3.7719184 -22.792298 -17.818032 0 1352100 -17.818331 -17.818331 -1.2826723 2.7348445 11.01504 -17.597901 -17.818331 0 1352200 -17.818445 -17.818445 0.051729105 0.17280094 -0.0020223908 -0.015591229 -17.818445 0 1352300 -17.818445 -17.818445 -0.013302621 0.10584576 -0.088074903 -0.057678716 -17.818445 0 1352400 -17.818445 -17.818445 -0.025800202 -0.032867502 0.01885105 -0.063384154 -17.818445 0 1352500 -17.818445 -17.818445 0.00069431767 0.0017019489 0.0025366969 -0.0021556929 -17.818445 0 1352600 -17.818445 -17.818445 3.6416207e-05 0.00042131065 -0.00049970723 0.0001876452 -17.818445 0 1352700 -17.818445 -17.818445 4.754442e-05 -0.00059971467 0.001358135 -0.00061578711 -17.818445 0 1352711 -17.818445 -17.818445 0.00024780953 0.0013387562 -0.00063187943 3.6551834e-05 -17.818445 0 Loop time of 1.27554 on 1 procs for 621 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 = -17.8180324241 -17.8184454431 -17.8184454431 Force two-norm initial, final = 0.101459 6.32298e-06 Force max component initial, final = 0.0969642 5.69329e-06 Final line search alpha, max atom move = 1 5.69329e-06 Iterations, force evaluations = 621 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1906 | 1.1906 | 1.1906 | 0.0 | 93.34 Neigh | 0.01896 | 0.01896 | 0.01896 | 0.0 | 1.49 Comm | 0.016843 | 0.016843 | 0.016843 | 0.0 | 1.32 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0006299 | 0.0006299 | 0.0006299 | 0.0 | 0.05 Other | | 0.04837 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1352711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352711 -17.825849 -17.825849 -9.0855284 3.4547646 -3.4992617 -27.212088 -17.825849 0 1352800 -17.826428 -17.826428 0.30790134 0.31697513 0.28386391 0.32286497 -17.826428 0 1352900 -17.826438 -17.826438 -0.010624707 0.01198659 -0.059462152 0.01560144 -17.826438 0 1353000 -17.826438 -17.826438 -0.023045205 -0.016432767 -0.048352837 -0.004350013 -17.826438 0 1353052 -17.826438 -17.826438 0.00025680917 -1.0825432e-05 -4.1022726e-05 0.00082227568 -17.826438 0 Loop time of 0.713894 on 1 procs for 341 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 = -17.8258494869 -17.826437788 -17.826437788 Force two-norm initial, final = 0.119481 4.82881e-06 Force max component initial, final = 0.115733 3.49722e-06 Final line search alpha, max atom move = 1 3.49722e-06 Iterations, force evaluations = 341 681 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65676 | 0.65676 | 0.65676 | 0.0 | 92.00 Neigh | 0.020295 | 0.020295 | 0.020295 | 0.0 | 2.84 Comm | 0.010143 | 0.010143 | 0.010143 | 0.0 | 1.42 Output | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.01 Modify | 0.00031829 | 0.00031829 | 0.00031829 | 0.0 | 0.04 Other | | 0.02632 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 48 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353052 -17.834652 -17.834652 -10.685001 2.6092857 -4.0088117 -30.655477 -17.834652 0 1353100 -17.835323 -17.835323 -0.27176108 0.17782499 -1.2557133 0.26260502 -17.835323 0 1353200 -17.835364 -17.835364 -0.34824623 -1.0346669 -0.48601232 0.47594052 -17.835364 0 1353300 -17.83537 -17.83537 0.054051255 0.12652165 0.14622703 -0.11059491 -17.83537 0 1353400 -17.83537 -17.83537 -0.030191827 -0.051034462 -0.016379972 -0.023161047 -17.83537 0 1353500 -17.83537 -17.83537 -0.00061093691 0.00029674288 0.00051962043 -0.002649174 -17.83537 0 1353600 -17.83537 -17.83537 -1.981239e-06 6.2353223e-07 -7.4365294e-06 8.6928019e-07 -17.83537 0 1353700 -17.83537 -17.83537 -9.4768174e-06 -1.4476983e-05 -1.5426983e-05 1.4735131e-06 -17.83537 0 1353724 -17.83537 -17.83537 -9.8601702e-08 -9.3199134e-08 7.8188683e-08 -2.8079466e-07 -17.83537 0 Loop time of 1.40205 on 1 procs for 672 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 = -17.834652431 -17.8353699046 -17.8353699046 Force two-norm initial, final = 0.133954 2.5685e-09 Force max component initial, final = 0.13033 1.19382e-09 Final line search alpha, max atom move = 1 1.19382e-09 Iterations, force evaluations = 672 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.307 | 1.307 | 1.307 | 0.0 | 93.22 Neigh | 0.021985 | 0.021985 | 0.021985 | 0.0 | 1.57 Comm | 0.01829 | 0.01829 | 0.01829 | 0.0 | 1.30 Output | 0.00012255 | 0.00012255 | 0.00012255 | 0.0 | 0.01 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.05 Other | | 0.05396 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 50 Dangerous builds = 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 : 1353724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353724 -17.843798 -17.843798 -10.448506 3.0215387 -4.3503285 -30.016729 -17.843798 0 1353800 -17.844503 -17.844503 -0.37691749 -0.87175798 -0.26514276 0.0061482807 -17.844503 0 1353900 -17.84452 -17.84452 0.058954338 0.022396068 0.029326093 0.12514085 -17.84452 0 1354000 -17.84452 -17.84452 -0.01232597 -0.018212687 -0.020208524 0.0014432995 -17.84452 0 1354100 -17.84452 -17.84452 0.034653648 -0.059858281 0.11351046 0.050308758 -17.84452 0 1354200 -17.84452 -17.84452 -0.017628555 0.017870389 -0.04204708 -0.028708973 -17.84452 0 1354300 -17.84452 -17.84452 0.03523421 0.027898705 0.029527759 0.048276166 -17.84452 0 1354400 -17.84452 -17.84452 0.0041852404 0.010415927 -0.0031941557 0.0053339497 -17.84452 0 1354452 -17.84452 -17.84452 -8.4337947e-05 0.00010031997 -0.00033478884 -1.8544976e-05 -17.84452 0 Loop time of 1.52376 on 1 procs for 728 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 = -17.8437981918 -17.8445196907 -17.8445196907 Force two-norm initial, final = 0.131684 2.51798e-06 Force max component initial, final = 0.127563 1.42233e-06 Final line search alpha, max atom move = 1 1.42233e-06 Iterations, force evaluations = 728 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4238 | 1.4238 | 1.4238 | 0.0 | 93.44 Neigh | 0.021392 | 0.021392 | 0.021392 | 0.0 | 1.40 Comm | 0.019216 | 0.019216 | 0.019216 | 0.0 | 1.26 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00075483 | 0.00075483 | 0.00075483 | 0.0 | 0.05 Other | | 0.05851 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1354452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354452 -17.852251 -17.852251 -9.111906 3.9923725 -4.4178812 -26.910209 -17.852251 0 1354500 -17.852811 -17.852811 -0.90057969 -0.68707966 -1.2719406 -0.74271877 -17.852811 0 1354600 -17.852836 -17.852836 -0.0068977478 -0.0093445791 -0.019339452 0.0079907882 -17.852836 0 1354700 -17.852836 -17.852836 -0.010969864 -0.022616917 -0.020113227 0.0098205518 -17.852836 0 1354800 -17.852836 -17.852836 -0.017899305 -0.0076863308 -0.020129532 -0.025882054 -17.852836 0 1354900 -17.852836 -17.852836 0.012202903 0.0010335661 -0.0022543069 0.03782945 -17.852836 0 1355000 -17.852836 -17.852836 -0.0062753201 -0.0061948907 -0.0079359121 -0.0046951574 -17.852836 0 1355060 -17.852836 -17.852836 -0.0003458244 -0.00040662789 -0.00032450437 -0.00030634094 -17.852836 0 Loop time of 1.26058 on 1 procs for 608 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 = -17.8522506161 -17.8528364898 -17.8528364898 Force two-norm initial, final = 0.119039 2.63445e-06 Force max component initial, final = 0.114318 1.72658e-06 Final line search alpha, max atom move = 1 1.72658e-06 Iterations, force evaluations = 608 1215 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1806 | 1.1806 | 1.1806 | 0.0 | 93.66 Neigh | 0.015098 | 0.015098 | 0.015098 | 0.0 | 1.20 Comm | 0.015894 | 0.015894 | 0.015894 | 0.0 | 1.26 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.05 Other | | 0.04826 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 38 Dangerous builds = 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 : 1355060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355060 -17.858476 -17.858476 -6.5878109 3.8237907 -4.0647584 -19.522465 -17.858476 0 1355100 -17.858766 -17.858766 -0.37103365 0.33645286 -1.5543038 0.10475001 -17.858766 0 1355200 -17.858784 -17.858784 0.022026026 -0.013004576 -0.037165987 0.11624864 -17.858784 0 1355300 -17.858784 -17.858784 0.013168333 -0.0094317239 0.001994957 0.046941765 -17.858784 0 1355400 -17.858784 -17.858784 0.0039264762 -0.010918539 -0.011413515 0.034111483 -17.858784 0 1355500 -17.858784 -17.858784 -0.0080697422 -0.0088497879 -0.016158396 0.0007989577 -17.858784 0 1355600 -17.858784 -17.858784 -0.00092970879 -0.0021178349 -0.0010276985 0.00035640705 -17.858784 0 1355700 -17.858784 -17.858784 -1.4429012e-05 -1.5192004e-05 -3.6372882e-05 8.2778499e-06 -17.858784 0 1355707 -17.858784 -17.858784 -5.1023706e-05 -5.3888379e-05 -0.00010214202 2.95928e-06 -17.858784 0 Loop time of 1.36316 on 1 procs for 647 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 = -17.8584762691 -17.8587840998 -17.8587840998 Force two-norm initial, final = 0.0876565 4.90859e-07 Force max component initial, final = 0.0829073 4.33716e-07 Final line search alpha, max atom move = 1 4.33716e-07 Iterations, force evaluations = 647 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2794 | 1.2794 | 1.2794 | 0.0 | 93.86 Neigh | 0.014733 | 0.014733 | 0.014733 | 0.0 | 1.08 Comm | 0.016338 | 0.016338 | 0.016338 | 0.0 | 1.20 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00068188 | 0.00068188 | 0.00068188 | 0.0 | 0.05 Other | | 0.05185 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1355707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355707 -17.860923 -17.860923 -2.0174806 3.5586031 -2.4376275 -7.1734174 -17.860923 0 1355800 -17.860962 -17.860962 -0.023460567 -0.077575251 0.14192499 -0.13473144 -17.860962 0 1355900 -17.860964 -17.860964 -0.096183918 -0.18965527 -0.074229776 -0.024666712 -17.860964 0 1356000 -17.860964 -17.860964 -0.031474098 -0.15261415 -0.011298003 0.069489857 -17.860964 0 1356100 -17.860965 -17.860965 0.045193013 0.10961525 -0.047425342 0.073389131 -17.860965 0 1356200 -17.860965 -17.860965 0.001593026 0.010609197 -0.0071675244 0.0013374056 -17.860965 0 1356300 -17.860965 -17.860965 -0.00099627579 -0.0023113408 0.0026144046 -0.0032918912 -17.860965 0 1356400 -17.860965 -17.860965 0.00012368071 0.0011756391 -0.00085697472 5.2377701e-05 -17.860965 0 1356500 -17.860965 -17.860965 1.864382e-07 -4.4966766e-05 8.3882826e-06 3.7137798e-05 -17.860965 0 1356600 -17.860965 -17.860965 6.3783724e-06 2.1345451e-05 3.2459367e-06 -5.4562708e-06 -17.860965 0 1356700 -17.860965 -17.860965 -1.9739279e-07 -8.7609776e-08 -4.7118628e-07 -3.3382322e-08 -17.860965 0 1356715 -17.860965 -17.860965 2.1945352e-07 2.954835e-07 1.7398458e-07 1.8889249e-07 -17.860965 0 Loop time of 2.05008 on 1 procs for 1008 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 = -17.8609234673 -17.8609646045 -17.8609646045 Force two-norm initial, final = 0.0360088 1.84056e-09 Force max component initial, final = 0.030457 1.25436e-09 Final line search alpha, max atom move = 1 1.25436e-09 Iterations, force evaluations = 1008 2015 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9419 | 1.9419 | 1.9419 | 0.0 | 94.72 Neigh | 0.0045323 | 0.0045323 | 0.0045323 | 0.0 | 0.22 Comm | 0.023895 | 0.023895 | 0.023895 | 0.0 | 1.17 Output | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.01 Modify | 0.0010028 | 0.0010028 | 0.0010028 | 0.0 | 0.05 Other | | 0.07856 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 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 : 1356715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356715 -17.858443 -17.858443 2.6879361 1.5632129 -1.9483751 8.4489704 -17.858443 0 1356800 -17.858496 -17.858496 0.091238022 0.12024276 0.073339964 0.080131341 -17.858496 0 1356900 -17.858496 -17.858496 0.027027645 0.099619097 0.0061692756 -0.024705438 -17.858496 0 1357000 -17.858496 -17.858496 0.034751878 0.053598908 0.016795125 0.0338616 -17.858496 0 1357100 -17.858497 -17.858497 0.016205095 -0.0039703412 0.032229192 0.020356433 -17.858497 0 1357200 -17.858497 -17.858497 0.00030763716 0.0026563906 -0.0036987036 0.0019652245 -17.858497 0 1357300 -17.858497 -17.858497 -0.00037907943 -0.00017665355 -0.00033801666 -0.00062256809 -17.858497 0 1357400 -17.858497 -17.858497 -8.3515592e-07 -1.2857047e-05 1.0458627e-05 -1.0704738e-07 -17.858497 0 1357422 -17.858497 -17.858497 -2.9190332e-09 -6.7076486e-08 3.8965986e-08 1.93534e-08 -17.858497 0 Loop time of 1.43827 on 1 procs for 707 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8584433604 -17.8584968011 -17.8584968011 Force two-norm initial, final = 0.0380391 7.91276e-09 Force max component initial, final = 0.0358704 1.36604e-09 Final line search alpha, max atom move = 0.5 6.83019e-10 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3623 | 1.3623 | 1.3623 | 0.0 | 94.72 Neigh | 0.0039179 | 0.0039179 | 0.0039179 | 0.0 | 0.27 Comm | 0.016631 | 0.016631 | 0.016631 | 0.0 | 1.16 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00072575 | 0.00072575 | 0.00072575 | 0.0 | 0.05 Other | | 0.05451 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1357422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357422 -17.851256 -17.851256 8.5255766 1.2795545 -0.30415316 24.601328 -17.851256 0 1357500 -17.851676 -17.851676 -0.27123455 -0.57006128 -0.36920826 0.12556588 -17.851676 0 1357600 -17.851681 -17.851681 0.0022457599 -0.0080613251 0.013021721 0.0017768832 -17.851681 0 1357700 -17.851681 -17.851681 0.0017728122 0.001605844 0.0033718961 0.00034069652 -17.851681 0 1357800 -17.851681 -17.851681 0.0043930379 4.9553125e-05 0.01499794 -0.0018683791 -17.851681 0 1357900 -17.851681 -17.851681 -0.0030058965 -0.0081926187 -0.004662922 0.0038378513 -17.851681 0 1358000 -17.851681 -17.851681 0.0023677063 0.0083512279 0.0020052133 -0.0032533221 -17.851681 0 1358100 -17.851681 -17.851681 -0.0019405356 -0.00045057455 -0.0048261991 -0.00054483315 -17.851681 0 1358200 -17.851681 -17.851681 -6.1414974e-05 -0.00023963624 7.8299089e-06 4.7561411e-05 -17.851681 0 1358238 -17.851681 -17.851681 -0.00018240976 -0.00021580514 -0.00018184041 -0.00014958374 -17.851681 0 Loop time of 1.72532 on 1 procs for 816 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 = -17.8512556756 -17.8516807362 -17.8516807362 Force two-norm initial, final = 0.106496 1.3996e-06 Force max component initial, final = 0.104455 9.16584e-07 Final line search alpha, max atom move = 1 9.16584e-07 Iterations, force evaluations = 816 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6262 | 1.6262 | 1.6262 | 0.0 | 94.25 Neigh | 0.01203 | 0.01203 | 0.01203 | 0.0 | 0.70 Comm | 0.020234 | 0.020234 | 0.020234 | 0.0 | 1.17 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00082302 | 0.00082302 | 0.00082302 | 0.0 | 0.05 Other | | 0.06593 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 28 Dangerous builds = 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 : 1358238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358238 -17.841023 -17.841023 12.182446 0.67622918 -0.015846565 35.886956 -17.841023 0 1358300 -17.841895 -17.841895 1.0343477 0.74373069 1.3356837 1.0236286 -17.841895 0 1358400 -17.84192 -17.84192 -0.023870959 0.0070831757 -0.039979118 -0.038716936 -17.84192 0 1358500 -17.84192 -17.84192 -0.014052294 0.05405522 -0.093442319 -0.0027697841 -17.84192 0 1358600 -17.84192 -17.84192 -0.10734998 -0.087697398 -0.12852839 -0.10582415 -17.84192 0 1358700 -17.84192 -17.84192 0.017207827 0.0075178647 0.0037812685 0.040324347 -17.84192 0 1358800 -17.84192 -17.84192 -0.00032194043 -0.0021527247 0.0090542475 -0.0078673441 -17.84192 0 1358900 -17.84192 -17.84192 -0.0012849871 -0.00018760114 -0.0046903131 0.001022953 -17.84192 0 1358939 -17.84192 -17.84192 -0.00017187333 -0.00030194974 0.00082278119 -0.0010364514 -17.84192 0 Loop time of 1.48302 on 1 procs for 701 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 = -17.8410232247 -17.8419199729 -17.8419199729 Force two-norm initial, final = 0.155271 5.82473e-06 Force max component initial, final = 0.152412 4.40152e-06 Final line search alpha, max atom move = 1 4.40152e-06 Iterations, force evaluations = 701 1401 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3791 | 1.3791 | 1.3791 | 0.0 | 92.99 Neigh | 0.02818 | 0.02818 | 0.02818 | 0.0 | 1.90 Comm | 0.018801 | 0.018801 | 0.018801 | 0.0 | 1.27 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00075459 | 0.00075459 | 0.00075459 | 0.0 | 0.05 Other | | 0.05611 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 67 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 : 1358939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358939 -17.829617 -17.829617 13.844505 -1.4336614 0.68727475 42.279903 -17.829617 0 1359000 -17.83079 -17.83079 -0.020053048 0.079977787 -1.7656524 1.6255155 -17.83079 0 1359100 -17.83082 -17.83082 0.37132898 0.31448723 0.70778697 0.091712749 -17.83082 0 1359200 -17.830821 -17.830821 -0.096219242 -0.17977505 0.010377145 -0.11925983 -17.830821 0 1359300 -17.830822 -17.830822 -0.066213849 -0.46448894 0.23504786 0.030799527 -17.830822 0 1359400 -17.830822 -17.830822 0.0033510219 0.00091686252 0.004942745 0.0041934581 -17.830822 0 1359500 -17.830822 -17.830822 6.7899881e-05 0.00026001439 -9.4775316e-06 -4.6837218e-05 -17.830822 0 1359600 -17.830822 -17.830822 -7.4424784e-06 9.8174239e-07 -1.0337074e-05 -1.2972104e-05 -17.830822 0 1359634 -17.830822 -17.830822 -1.4426227e-05 -1.5898025e-05 -1.6193028e-05 -1.1187628e-05 -17.830822 0 Loop time of 1.4045 on 1 procs for 695 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 = -17.8296174792 -17.8308219597 -17.8308219597 Force two-norm initial, final = 0.182997 1.10769e-07 Force max component initial, final = 0.179633 6.88264e-08 Final line search alpha, max atom move = 1 6.88264e-08 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3113 | 1.3113 | 1.3113 | 0.0 | 93.36 Neigh | 0.021135 | 0.021135 | 0.021135 | 0.0 | 1.50 Comm | 0.017752 | 0.017752 | 0.017752 | 0.0 | 1.26 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.05 Other | | 0.0535 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 1359634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359634 -17.818433 -17.818433 14.481833 -1.3433628 1.0330241 43.755836 -17.818433 0 1359700 -17.819654 -17.819654 -0.23580798 -0.30121254 -0.18487136 -0.22134005 -17.819654 0 1359800 -17.819673 -17.819673 -0.16262727 -0.17763906 -0.43693746 0.12669472 -17.819673 0 1359900 -17.819674 -17.819674 0.079445917 0.12959533 0.08937795 0.019364466 -17.819674 0 1360000 -17.819674 -17.819674 0.033535755 0.047465388 0.089072359 -0.035930481 -17.819674 0 1360100 -17.819675 -17.819675 -0.010059595 0.0048739306 -0.0094554325 -0.025597285 -17.819675 0 1360200 -17.819675 -17.819675 -0.00064298349 -0.0017223835 -0.00075376716 0.00054720022 -17.819675 0 1360300 -17.819675 -17.819675 0.00044104995 0.00029453411 0.00036703134 0.00066158439 -17.819675 0 1360308 -17.819675 -17.819675 -2.1946679e-06 -3.4755869e-05 -4.7539669e-05 7.5711534e-05 -17.819675 0 Loop time of 1.38668 on 1 procs for 674 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 = -17.8184325559 -17.8196745992 -17.8196745992 Force two-norm initial, final = 0.189391 4.57282e-07 Force max component initial, final = 0.185993 3.21813e-07 Final line search alpha, max atom move = 1 3.21813e-07 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2924 | 1.2924 | 1.2924 | 0.0 | 93.20 Neigh | 0.022701 | 0.022701 | 0.022701 | 0.0 | 1.64 Comm | 0.017767 | 0.017767 | 0.017767 | 0.0 | 1.28 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.00065112 | 0.00065112 | 0.00065112 | 0.0 | 0.05 Other | | 0.05305 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 58 Dangerous builds = 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 : 1360308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360308 -17.808193 -17.808193 13.588687 -2.4610516 1.6165246 41.610587 -17.808193 0 1360400 -17.809298 -17.809298 -0.14714908 -0.19784421 -0.14786182 -0.095741225 -17.809298 0 1360500 -17.809307 -17.809307 -0.0047026612 0.12589606 -0.083815327 -0.056188713 -17.809307 0 1360600 -17.809308 -17.809308 -0.0070550193 -0.031473392 -0.0052629182 0.015571252 -17.809308 0 1360700 -17.809308 -17.809308 -0.00092821661 -0.0029426659 -0.00017024544 0.00032826151 -17.809308 0 1360800 -17.809308 -17.809308 -0.000751108 -0.0089236117 0.0011714017 0.005498886 -17.809308 0 1360900 -17.809308 -17.809308 2.7212918e-05 2.8697967e-05 6.6485414e-05 -1.3544628e-05 -17.809308 0 1360915 -17.809308 -17.809308 -6.8917266e-05 0.00010927647 -0.00031491818 -1.1100898e-06 -17.809308 0 Loop time of 1.27569 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 = -17.8081929974 -17.8093076394 -17.8093076394 Force two-norm initial, final = 0.180421 1.43449e-06 Force max component initial, final = 0.176961 1.33983e-06 Final line search alpha, max atom move = 1 1.33983e-06 Iterations, force evaluations = 607 1211 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1886 | 1.1886 | 1.1886 | 0.0 | 93.18 Neigh | 0.020866 | 0.020866 | 0.020866 | 0.0 | 1.64 Comm | 0.016653 | 0.016653 | 0.016653 | 0.0 | 1.31 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.00064516 | 0.00064516 | 0.00064516 | 0.0 | 0.05 Other | | 0.04879 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1360915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360915 -17.799227 -17.799227 11.302935 -3.7192608 0.57895026 37.049117 -17.799227 0 1361000 -17.800133 -17.800133 -0.10517083 -0.11651678 -0.095572322 -0.10342338 -17.800133 0 1361100 -17.800138 -17.800138 0.15169608 0.22147565 0.13536004 0.098252561 -17.800138 0 1361200 -17.800138 -17.800138 -0.074730798 -0.19593813 0.047201504 -0.075455766 -17.800138 0 1361300 -17.800139 -17.800139 -0.0057385597 -0.01853813 0.024667417 -0.023344965 -17.800139 0 1361400 -17.800139 -17.800139 -0.0014771936 -0.0017273094 -0.0011733193 -0.0015309522 -17.800139 0 1361500 -17.800139 -17.800139 -0.00018676787 0.00012360907 -0.00093785795 0.00025394527 -17.800139 0 1361539 -17.800139 -17.800139 2.4345761e-05 2.0938417e-05 3.3037356e-05 1.9061509e-05 -17.800139 0 Loop time of 1.32064 on 1 procs for 624 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 = -17.799227424 -17.8001386771 -17.8001386771 Force two-norm initial, final = 0.161074 2.76246e-07 Force max component initial, final = 0.157637 1.40623e-07 Final line search alpha, max atom move = 1 1.40623e-07 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2372 | 1.2372 | 1.2372 | 0.0 | 93.69 Neigh | 0.01591 | 0.01591 | 0.01591 | 0.0 | 1.20 Comm | 0.016053 | 0.016053 | 0.016053 | 0.0 | 1.22 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.05 Other | | 0.0507 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1361539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361539 -17.791735 -17.791735 9.7970369 -2.8907879 0.54975298 31.732146 -17.791735 0 1361600 -17.792376 -17.792376 0.09337293 0.10954348 0.080465327 0.090109986 -17.792376 0 1361700 -17.792395 -17.792395 -0.0039541257 -0.13436867 -0.13738975 0.25989605 -17.792395 0 1361800 -17.792395 -17.792395 -0.012284784 -0.01145394 -0.009275146 -0.016125265 -17.792395 0 1361900 -17.792395 -17.792395 0.0045396657 0.0064030276 0.006223633 0.00099233633 -17.792395 0 1362000 -17.792395 -17.792395 0.0010380899 0.0002112332 0.001342355 0.0015606815 -17.792395 0 1362100 -17.792395 -17.792395 0.00018014213 0.00021891297 5.8674259e-05 0.00026283915 -17.792395 0 1362200 -17.792395 -17.792395 8.2575441e-06 3.3085247e-06 9.2402236e-06 1.2223884e-05 -17.792395 0 1362300 -17.792395 -17.792395 1.7304874e-08 1.544747e-08 -1.7613935e-07 2.126065e-07 -17.792395 0 1362323 -17.792395 -17.792395 -7.4080729e-09 8.299102e-08 -4.5636715e-08 -5.9578523e-08 -17.792395 0 Loop time of 1.58862 on 1 procs for 784 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 = -17.7917345845 -17.7923947842 -17.7923947842 Force two-norm initial, final = 0.137875 5.47061e-10 Force max component initial, final = 0.135074 3.53421e-10 Final line search alpha, max atom move = 1 3.53421e-10 Iterations, force evaluations = 784 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4922 | 1.4922 | 1.4922 | 0.0 | 93.93 Neigh | 0.015034 | 0.015034 | 0.015034 | 0.0 | 0.95 Comm | 0.01925 | 0.01925 | 0.01925 | 0.0 | 1.21 Output | 0.00014663 | 0.00014663 | 0.00014663 | 0.0 | 0.01 Modify | 0.00080681 | 0.00080681 | 0.00080681 | 0.0 | 0.05 Other | | 0.06118 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 32 Dangerous builds = 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 : 1362323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362323 -17.785592 -17.785592 7.8788397 -2.5691043 0.26529032 25.940333 -17.785592 0 1362400 -17.786026 -17.786026 0.17477581 0.18918577 0.17985353 0.15528812 -17.786026 0 1362500 -17.786039 -17.786039 -0.010233797 -0.018649694 -0.0047494614 -0.0073022362 -17.786039 0 1362600 -17.786039 -17.786039 0.00077917947 0.017724742 -0.0099895635 -0.0053976405 -17.786039 0 1362700 -17.786039 -17.786039 1.6242344e-05 -0.0032215415 -0.0044465654 0.007716834 -17.786039 0 1362771 -17.786039 -17.786039 7.6909496e-05 -0.00029515637 0.00059201493 -6.6130075e-05 -17.786039 0 Loop time of 0.908811 on 1 procs for 448 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 = -17.7855917603 -17.7860392038 -17.7860392038 Force two-norm initial, final = 0.112808 2.86287e-06 Force max component initial, final = 0.110462 2.52172e-06 Final line search alpha, max atom move = 1 2.52172e-06 Iterations, force evaluations = 448 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84414 | 0.84414 | 0.84414 | 0.0 | 92.88 Neigh | 0.018102 | 0.018102 | 0.018102 | 0.0 | 1.99 Comm | 0.011789 | 0.011789 | 0.011789 | 0.0 | 1.30 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.05 Other | | 0.03425 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1362771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362771 -17.780821 -17.780821 5.1972821 -2.7174684 -0.57020416 18.879519 -17.780821 0 1362800 -17.781053 -17.781053 0.82714386 -0.20229571 0.73999098 1.9437363 -17.781053 0 1362900 -17.781066 -17.781066 0.55899791 0.19710146 0.53857892 0.94131336 -17.781066 0 1363000 -17.781071 -17.781071 -0.48321807 -0.50320592 -0.45426261 -0.49218569 -17.781071 0 1363100 -17.781073 -17.781073 -0.0185042 -0.23493322 0.028569628 0.150851 -17.781073 0 1363200 -17.781074 -17.781074 0.0061794326 0.011571816 0.016540071 -0.0095735894 -17.781074 0 1363300 -17.781074 -17.781074 0.0051466923 0.0089172103 0.0088677051 -0.0023448386 -17.781074 0 1363400 -17.781074 -17.781074 0.0001441008 0.0009934639 0.00062241972 -0.0011835812 -17.781074 0 1363500 -17.781074 -17.781074 0.0030371703 0.0060316957 0.0032984762 -0.00021866091 -17.781074 0 1363600 -17.781074 -17.781074 0.00021338405 0.00045930166 0.00025804403 -7.7193531e-05 -17.781074 0 1363680 -17.781074 -17.781074 1.0018746e-07 -5.3653126e-08 7.4350384e-08 2.7986513e-07 -17.781074 0 Loop time of 1.89985 on 1 procs for 909 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 = -17.7808209365 -17.7810741288 -17.7810741288 Force two-norm initial, final = 0.0827103 1.64205e-09 Force max component initial, final = 0.0804209 1.19211e-09 Final line search alpha, max atom move = 1 1.19211e-09 Iterations, force evaluations = 909 1817 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7857 | 1.7857 | 1.7857 | 0.0 | 93.99 Neigh | 0.018112 | 0.018112 | 0.018112 | 0.0 | 0.95 Comm | 0.022854 | 0.022854 | 0.022854 | 0.0 | 1.20 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.00091863 | 0.00091863 | 0.00091863 | 0.0 | 0.05 Other | | 0.07209 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1363680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363680 -17.777372 -17.777372 4.8219049 -1.5401158 0.70991423 15.295916 -17.777372 0 1363700 -17.777505 -17.777505 -2.7119643 -2.3423691 -3.3288801 -2.4646438 -17.777505 0 1363800 -17.77752 -17.77752 -0.34104899 -0.57551008 -0.10070342 -0.34693348 -17.77752 0 1363900 -17.777522 -17.777522 -0.10133247 -0.037706283 -0.25972488 -0.0065662593 -17.777522 0 1364000 -17.777522 -17.777522 0.11373622 0.10855165 0.064464075 0.16819293 -17.777522 0 1364100 -17.777523 -17.777523 0.0010770831 -0.013260366 -0.0054501306 0.021941746 -17.777523 0 1364200 -17.777523 -17.777523 0.020858686 0.027683265 0.0020755918 0.0328172 -17.777523 0 1364300 -17.777523 -17.777523 0.00029568109 0.0045611714 0.0013382989 -0.005012427 -17.777523 0 1364400 -17.777523 -17.777523 0.00023407886 -0.0061094715 0.0061430516 0.00066865648 -17.777523 0 1364500 -17.777523 -17.777523 0.00091449311 0.0018858904 0.00038512669 0.00047246223 -17.777523 0 1364600 -17.777523 -17.777523 0.00012742585 9.996083e-05 -0.0012539716 0.0015362883 -17.777523 0 1364700 -17.777523 -17.777523 2.1359295e-05 -0.00014627292 0.00015429433 5.6056473e-05 -17.777523 0 1364800 -17.777523 -17.777523 -1.6754058e-05 -0.00017966268 -0.00013167384 0.00026107434 -17.777523 0 1364900 -17.777523 -17.777523 2.4246987e-08 -2.7141686e-07 -4.2857222e-07 7.7273004e-07 -17.777523 0 1364918 -17.777523 -17.777523 -1.4754714e-06 -1.1599795e-08 8.5368576e-07 -5.2685001e-06 -17.777523 0 Loop time of 2.52278 on 1 procs for 1238 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 = -17.7773723817 -17.7775234027 -17.7775234027 Force two-norm initial, final = 0.0665426 2.2784e-08 Force max component initial, final = 0.0651695 2.24469e-08 Final line search alpha, max atom move = 1 2.24469e-08 Iterations, force evaluations = 1238 2474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3873 | 2.3873 | 2.3873 | 0.0 | 94.63 Neigh | 0.007973 | 0.007973 | 0.007973 | 0.0 | 0.32 Comm | 0.029423 | 0.029423 | 0.029423 | 0.0 | 1.17 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.01 Modify | 0.0012355 | 0.0012355 | 0.0012355 | 0.0 | 0.05 Other | | 0.0966 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1364918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364918 -17.77524 -17.77524 2.9968242 -0.97022943 0.42856057 9.5321415 -17.77524 0 1365000 -17.775299 -17.775299 0.0072247884 -0.081339974 0.023515136 0.079499204 -17.775299 0 1365100 -17.775299 -17.775299 0.039001528 0.038726629 -0.06820429 0.14648225 -17.775299 0 1365200 -17.775299 -17.775299 0.017504741 0.042650896 0.06805153 -0.058188202 -17.775299 0 1365300 -17.7753 -17.7753 -0.0050087338 -0.0050914526 -0.012252492 0.0023177427 -17.7753 0 1365400 -17.7753 -17.7753 -0.012606795 -0.017734713 -0.0052914793 -0.014794192 -17.7753 0 1365500 -17.7753 -17.7753 -0.0023925073 -0.0023543294 -0.001793946 -0.0030292466 -17.7753 0 1365600 -17.7753 -17.7753 -0.0056371381 -0.00025141178 -0.0092528271 -0.0074071754 -17.7753 0 1365700 -17.7753 -17.7753 -0.0018708838 0.00011476457 -0.0042840014 -0.0014434146 -17.7753 0 1365800 -17.7753 -17.7753 0.002205313 0.0039527824 0.00052717243 0.0021359843 -17.7753 0 1365900 -17.7753 -17.7753 -0.00054225088 -0.00016040703 -0.00077486981 -0.0006914758 -17.7753 0 1365964 -17.7753 -17.7753 -0.00012737171 -8.354154e-05 -4.4973026e-06 -0.00029407628 -17.7753 0 Loop time of 2.11891 on 1 procs for 1046 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 = -17.7752403185 -17.7752999091 -17.7752999091 Force two-norm initial, final = 0.0414726 1.3157e-06 Force max component initial, final = 0.0406201 1.25317e-06 Final line search alpha, max atom move = 1 1.25317e-06 Iterations, force evaluations = 1046 2091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0036 | 2.0036 | 2.0036 | 0.0 | 94.56 Neigh | 0.0049994 | 0.0049994 | 0.0049994 | 0.0 | 0.24 Comm | 0.025355 | 0.025355 | 0.025355 | 0.0 | 1.20 Output | 0.00016642 | 0.00016642 | 0.00016642 | 0.0 | 0.01 Modify | 0.0010159 | 0.0010159 | 0.0010159 | 0.0 | 0.05 Other | | 0.0838 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1365964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365964 -17.774368 -17.774368 1.2324557 -0.38435793 0.15791272 3.9238122 -17.774368 0 1366000 -17.774377 -17.774377 0.16288525 0.2378611 0.32747969 -0.076685035 -17.774377 0 1366100 -17.774378 -17.774378 -0.15993282 -0.26517452 -0.088063645 -0.12656029 -17.774378 0 1366200 -17.774378 -17.774378 0.0067848876 0.063893936 0.051383653 -0.094922926 -17.774378 0 1366300 -17.774378 -17.774378 0.041789567 0.070646887 0.026289836 0.028431979 -17.774378 0 1366400 -17.774378 -17.774378 -0.0041489208 0.0092200759 -0.012827857 -0.0088389813 -17.774378 0 1366500 -17.774378 -17.774378 0.0030485327 0.0021034289 0.002372043 0.0046701261 -17.774378 0 1366600 -17.774378 -17.774378 -0.0019394471 -0.0025121765 -0.0011882619 -0.002117903 -17.774378 0 1366700 -17.774378 -17.774378 -4.8756876e-07 2.3686742e-05 8.90684e-06 -3.4056289e-05 -17.774378 0 1366711 -17.774378 -17.774378 -1.4743997e-06 2.7125713e-05 4.5513269e-07 -3.2004045e-05 -17.774378 0 Loop time of 1.51262 on 1 procs for 747 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7743676805 -17.7743779654 -17.7743779654 Force two-norm initial, final = 0.0170635 7.16205e-07 Force max component initial, final = 0.0167229 1.65611e-07 Final line search alpha, max atom move = 0.5 8.28056e-08 Iterations, force evaluations = 747 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.433 | 1.433 | 1.433 | 0.0 | 94.73 Neigh | 0.0026624 | 0.0026624 | 0.0026624 | 0.0 | 0.18 Comm | 0.017591 | 0.017591 | 0.017591 | 0.0 | 1.16 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.05 Other | | 0.05851 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366711 -17.774744 -17.774744 -0.47881719 0.19546387 -0.10326052 -1.5286549 -17.774744 0 1366800 -17.774746 -17.774746 -0.097346789 -0.099237118 -0.147238 -0.045565252 -17.774746 0 1366900 -17.774746 -17.774746 -0.00073230165 -0.001711815 -0.0010417733 0.00055668332 -17.774746 0 1367000 -17.774746 -17.774746 9.311917e-05 0.00035661637 -0.00087024454 0.00079298568 -17.774746 0 1367100 -17.774746 -17.774746 -7.3989426e-05 4.8768907e-05 -0.00011190208 -0.00015883511 -17.774746 0 1367200 -17.774746 -17.774746 1.1772742e-06 2.6248887e-06 6.4185769e-07 2.6507627e-07 -17.774746 0 1367300 -17.774746 -17.774746 1.5196155e-07 6.2226189e-07 -6.3780314e-07 4.714259e-07 -17.774746 0 1367323 -17.774746 -17.774746 -1.6797976e-07 -3.7283238e-07 -4.7085264e-08 -8.4021651e-08 -17.774746 0 Loop time of 1.25186 on 1 procs for 612 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 = -17.774744262 -17.7747458358 -17.7747458358 Force two-norm initial, final = 0.00667725 1.65974e-09 Force max component initial, final = 0.00651529 1.58902e-09 Final line search alpha, max atom move = 1 1.58902e-09 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1869 | 1.1869 | 1.1869 | 0.0 | 94.81 Neigh | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.06 Comm | 0.014626 | 0.014626 | 0.014626 | 0.0 | 1.17 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.05 Other | | 0.04896 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367323 -17.776376 -17.776376 -2.1478874 0.75005891 -0.35697388 -6.8367472 -17.776376 0 1367400 -17.776408 -17.776408 -0.0035531131 -0.010695481 0.0058429385 -0.0058067965 -17.776408 0 1367500 -17.776408 -17.776408 -0.0064040706 -0.006999768 -0.0012325756 -0.010979868 -17.776408 0 1367600 -17.776408 -17.776408 -0.00039912437 -0.0025438216 -0.0021080224 0.0034544709 -17.776408 0 1367684 -17.776408 -17.776408 7.4005238e-06 1.0136466e-05 1.0304541e-05 1.7605647e-06 -17.776408 0 Loop time of 0.756123 on 1 procs for 361 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.776375574 -17.7764078329 -17.7764078329 Force two-norm initial, final = 0.0297792 5.34385e-07 Force max component initial, final = 0.0291384 8.44867e-08 Final line search alpha, max atom move = 0.5 4.22434e-08 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71178 | 0.71178 | 0.71178 | 0.0 | 94.14 Neigh | 0.0051954 | 0.0051954 | 0.0051954 | 0.0 | 0.69 Comm | 0.0097876 | 0.0097876 | 0.0097876 | 0.0 | 1.29 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.00036526 | 0.00036526 | 0.00036526 | 0.0 | 0.05 Other | | 0.02895 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1367684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367684 -17.779282 -17.779282 -3.7839451 1.262028 -0.60490882 -12.008954 -17.779282 0 1367700 -17.779368 -17.779368 0.54089223 1.2249824 -3.2508294 3.6485237 -17.779368 0 1367800 -17.779383 -17.779383 0.12726437 -0.020760416 0.17079887 0.23175464 -17.779383 0 1367900 -17.779383 -17.779383 -0.04313128 -0.070820049 -0.016505989 -0.042067804 -17.779383 0 1368000 -17.779384 -17.779384 0.015683829 0.0020247323 0.025530625 0.019496129 -17.779384 0 1368100 -17.779384 -17.779384 -1.3029849e-05 -0.00032070505 -0.00020566459 0.00048728009 -17.779384 0 1368200 -17.779384 -17.779384 1.2096001e-05 7.7355883e-05 -2.9744855e-05 -1.1323027e-05 -17.779384 0 1368300 -17.779384 -17.779384 -1.8672904e-07 -2.032939e-06 5.3194322e-07 9.4080866e-07 -17.779384 0 1368400 -17.779384 -17.779384 9.8986176e-10 -1.0977715e-09 1.5649628e-09 2.502394e-09 -17.779384 0 1368451 -17.779384 -17.779384 -1.6335979e-08 -1.4406545e-08 -1.1389009e-08 -2.3212385e-08 -17.779384 0 Loop time of 1.56265 on 1 procs for 767 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 = -17.7792819404 -17.7793835029 -17.7793835029 Force two-norm initial, final = 0.052278 1.26529e-10 Force max component initial, final = 0.0511778 9.89228e-11 Final line search alpha, max atom move = 1 9.89228e-11 Iterations, force evaluations = 767 1531 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4753 | 1.4753 | 1.4753 | 0.0 | 94.41 Neigh | 0.0073557 | 0.0073557 | 0.0073557 | 0.0 | 0.47 Comm | 0.01966 | 0.01966 | 0.01966 | 0.0 | 1.26 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.01 Modify | 0.00077701 | 0.00077701 | 0.00077701 | 0.0 | 0.05 Other | | 0.05941 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 18 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1368451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368451 -17.783495 -17.783495 -5.3915721 1.7129973 -0.84746649 -17.040247 -17.783495 0 1368500 -17.783692 -17.783692 -1.7805395 -0.83765569 -3.9537497 -0.55021308 -17.783692 0 1368600 -17.783704 -17.783704 0.00032823646 -0.0093406846 0.0020938367 0.0082315572 -17.783704 0 1368700 -17.783704 -17.783704 0.015541177 0.0082802487 0.015157173 0.02318611 -17.783704 0 1368800 -17.783704 -17.783704 0.0067340913 0.012157322 0.0036301627 0.0044147887 -17.783704 0 1368900 -17.783704 -17.783704 2.4700449e-05 -1.839131e-05 -2.3447182e-05 0.00011593984 -17.783704 0 1369000 -17.783704 -17.783704 -3.9922698e-05 2.5666143e-06 -1.099194e-05 -0.00011134277 -17.783704 0 1369042 -17.783704 -17.783704 -1.2041719e-07 -1.971672e-06 -1.6581185e-06 3.2685389e-06 -17.783704 0 Loop time of 1.19911 on 1 procs for 591 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 = -17.7834948036 -17.7837035588 -17.7837035588 Force two-norm initial, final = 0.074142 2.02119e-08 Force max component initial, final = 0.0726079 1.39272e-08 Final line search alpha, max atom move = 1 1.39272e-08 Iterations, force evaluations = 591 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1248 | 1.1248 | 1.1248 | 0.0 | 93.80 Neigh | 0.012545 | 0.012545 | 0.012545 | 0.0 | 1.05 Comm | 0.015441 | 0.015441 | 0.015441 | 0.0 | 1.29 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00058103 | 0.00058103 | 0.00058103 | 0.0 | 0.05 Other | | 0.04568 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1369042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369042 -17.789062 -17.789062 -6.2231904 3.022474 -0.9030911 -20.788954 -17.789062 0 1369100 -17.789381 -17.789381 -0.072912438 0.0062193058 -0.11662631 -0.10833031 -17.789381 0 1369200 -17.7894 -17.7894 -0.054969477 -0.016775454 -0.14540261 -0.0027303691 -17.7894 0 1369300 -17.789401 -17.789401 0.047313828 0.042796381 0.035594861 0.063550243 -17.789401 0 1369400 -17.789401 -17.789401 0.029959947 -0.0021572127 -0.16744642 0.25948348 -17.789401 0 1369500 -17.789401 -17.789401 0.0019592505 0.00051052422 0.0021779388 0.0031892885 -17.789401 0 1369600 -17.789401 -17.789401 0.00029602197 0.0012162425 0.00011635802 -0.00044453466 -17.789401 0 1369700 -17.789401 -17.789401 0.00023644704 5.9060437e-05 0.00057004926 8.0231427e-05 -17.789401 0 1369800 -17.789401 -17.789401 -0.00013207763 -0.00025320573 -0.00019426994 5.1242782e-05 -17.789401 0 1369852 -17.789401 -17.789401 5.4264415e-06 4.3448082e-06 9.547462e-06 2.3870541e-06 -17.789401 0 Loop time of 1.69766 on 1 procs for 810 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.78906181 -17.789400933 -17.789400933 Force two-norm initial, final = 0.0910047 4.60804e-08 Force max component initial, final = 0.0885609 4.06615e-08 Final line search alpha, max atom move = 1 4.06615e-08 Iterations, force evaluations = 810 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5875 | 1.5875 | 1.5875 | 0.0 | 93.51 Neigh | 0.023023 | 0.023023 | 0.023023 | 0.0 | 1.36 Comm | 0.022106 | 0.022106 | 0.022106 | 0.0 | 1.30 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.05 Other | | 0.06407 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1369852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369852 -17.796048 -17.796048 -7.7745246 3.269926 -1.1332995 -25.4602 -17.796048 0 1369900 -17.796524 -17.796524 -0.41339854 -1.0573762 -0.35789147 0.17507208 -17.796524 0 1370000 -17.796553 -17.796553 0.10695281 -0.012062404 0.13262055 0.20030028 -17.796553 0 1370100 -17.796554 -17.796554 0.01223583 -0.0023228047 0.018630517 0.020399776 -17.796554 0 1370200 -17.796554 -17.796554 -2.2996147e-05 8.022816e-05 0.00091702483 -0.0010662414 -17.796554 0 1370300 -17.796554 -17.796554 -6.9120428e-05 -0.0021475633 -0.0017839633 0.0037241653 -17.796554 0 1370400 -17.796554 -17.796554 -0.00067886962 -0.00055148969 -0.00087625847 -0.0006088607 -17.796554 0 1370500 -17.796554 -17.796554 -3.1154125e-05 -2.0584052e-05 0.00022839482 -0.00030127314 -17.796554 0 1370549 -17.796554 -17.796554 -0.00014976693 -0.00013720207 -0.00017714842 -0.00013495032 -17.796554 0 Loop time of 1.48753 on 1 procs for 697 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7960476398 -17.7965535835 -17.7965535835 Force two-norm initial, final = 0.111176 1.37995e-06 Force max component initial, final = 0.108429 7.54212e-07 Final line search alpha, max atom move = 1 7.54212e-07 Iterations, force evaluations = 697 1391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3929 | 1.3929 | 1.3929 | 0.0 | 93.64 Neigh | 0.018008 | 0.018008 | 0.018008 | 0.0 | 1.21 Comm | 0.019174 | 0.019174 | 0.019174 | 0.0 | 1.29 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.05 Other | | 0.05659 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1370549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370549 -17.804364 -17.804364 -9.5455527 3.1217478 -1.2412246 -30.517181 -17.804364 0 1370600 -17.805036 -17.805036 -0.95059168 1.8991055 -1.9011846 -2.849696 -17.805036 0 1370700 -17.805079 -17.805079 -0.23665665 -0.42742297 0.15051198 -0.43305895 -17.805079 0 1370800 -17.80508 -17.80508 -0.014077028 0.040702437 -0.017859401 -0.065074121 -17.80508 0 1370900 -17.80508 -17.80508 -0.041643398 -0.064102358 -0.01590006 -0.044927775 -17.80508 0 1371000 -17.80508 -17.80508 0.0015528527 -0.0059582524 0.0037382646 0.0068785457 -17.80508 0 1371100 -17.80508 -17.80508 -0.0044181436 -0.0066290266 -0.0061511735 -0.00047423063 -17.80508 0 1371200 -17.80508 -17.80508 -0.004486466 -0.0049607379 -0.00051877894 -0.0079798813 -17.80508 0 1371300 -17.80508 -17.80508 -0.0012904697 -0.0012968869 -0.0017656633 -0.00080885881 -17.80508 0 1371370 -17.80508 -17.80508 -3.8370651e-05 0.00018866445 0.00037016507 -0.00067394147 -17.80508 0 Loop time of 1.62363 on 1 procs for 821 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 = -17.8043643903 -17.8050799709 -17.8050799709 Force two-norm initial, final = 0.13272 3.94623e-06 Force max component initial, final = 0.129922 2.86929e-06 Final line search alpha, max atom move = 1 2.86929e-06 Iterations, force evaluations = 821 1639 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5204 | 1.5204 | 1.5204 | 0.0 | 93.64 Neigh | 0.018683 | 0.018683 | 0.018683 | 0.0 | 1.15 Comm | 0.02062 | 0.02062 | 0.02062 | 0.0 | 1.27 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00083375 | 0.00083375 | 0.00083375 | 0.0 | 0.05 Other | | 0.06296 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1371370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371370 -17.813987 -17.813987 -11.902869 1.1904621 -1.6845434 -35.214525 -17.813987 0 1371400 -17.81485 -17.81485 4.4839559 -0.61340171 5.5948283 8.4704411 -17.81485 0 1371500 -17.814929 -17.814929 -0.23427474 0.074497635 -0.60641496 -0.17090689 -17.814929 0 1371600 -17.814932 -17.814932 0.0029378034 0.099598683 -0.14227752 0.051492249 -17.814932 0 1371700 -17.814932 -17.814932 -0.039890581 -0.050113539 0.014379611 -0.083937816 -17.814932 0 1371800 -17.814932 -17.814932 -7.7234948e-05 0.0019048416 -0.0014615047 -0.00067504173 -17.814932 0 1371900 -17.814932 -17.814932 7.1396969e-05 4.432995e-05 -6.3696709e-05 0.00023355767 -17.814932 0 1372000 -17.814932 -17.814932 -3.0178621e-06 -2.1220506e-06 -1.2074908e-05 5.1433723e-06 -17.814932 0 1372040 -17.814932 -17.814932 -2.5784839e-08 -1.1927632e-06 2.8993913e-06 -1.7839826e-06 -17.814932 0 Loop time of 1.39527 on 1 procs for 670 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8139868785 -17.8149322717 -17.8149322717 Force two-norm initial, final = 0.152393 2.69364e-08 Force max component initial, final = 0.14986 1.23335e-08 Final line search alpha, max atom move = 1 1.23335e-08 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.298 | 1.298 | 1.298 | 0.0 | 93.03 Neigh | 0.02543 | 0.02543 | 0.02543 | 0.0 | 1.82 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 1.30 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.05 Other | | 0.05293 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1372040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372040 -17.824761 -17.824761 -12.835554 0.64219195 -2.3249067 -36.823948 -17.824761 0 1372100 -17.825793 -17.825793 -0.24624315 -0.36743757 -0.41202146 0.040729582 -17.825793 0 1372200 -17.825826 -17.825826 0.47712418 0.32997067 0.4314167 0.66998517 -17.825826 0 1372300 -17.825832 -17.825832 0.042087803 0.029355538 -0.11758284 0.21449071 -17.825832 0 1372400 -17.825843 -17.825843 0.055326466 0.54679963 0.1848168 -0.56563703 -17.825843 0 1372500 -17.825844 -17.825844 0.030968157 -0.034534331 0.067379331 0.060059471 -17.825844 0 1372600 -17.825844 -17.825844 0.011522206 0.045620589 -0.0069996947 -0.0040542782 -17.825844 0 1372700 -17.825844 -17.825844 -0.017136501 -0.020947983 -0.0093086172 -0.021152903 -17.825844 0 1372800 -17.825844 -17.825844 -0.0071445633 0.010029519 0.00072789329 -0.032191102 -17.825844 0 1372900 -17.825844 -17.825844 7.3108799e-05 0.0013679693 0.00068726423 -0.0018359071 -17.825844 0 1373000 -17.825844 -17.825844 0.00013188475 0.00040379503 0.00035061107 -0.00035875186 -17.825844 0 1373100 -17.825844 -17.825844 0.0011050363 0.0010457157 0.0016701095 0.00059928358 -17.825844 0 1373138 -17.825844 -17.825844 0.00018539765 0.00016020184 0.00011959595 0.00027639516 -17.825844 0 Loop time of 2.23731 on 1 procs for 1098 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 = -17.8247610594 -17.8258436356 -17.8258436356 Force two-norm initial, final = 0.159517 1.5233e-06 Force max component initial, final = 0.156635 1.17571e-06 Final line search alpha, max atom move = 1 1.17571e-06 Iterations, force evaluations = 1098 2193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0891 | 2.0891 | 2.0891 | 0.0 | 93.38 Neigh | 0.032124 | 0.032124 | 0.032124 | 0.0 | 1.44 Comm | 0.028464 | 0.028464 | 0.028464 | 0.0 | 1.27 Output | 0.0001967 | 0.0001967 | 0.0001967 | 0.0 | 0.01 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.05 Other | | 0.08637 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1373138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373138 -17.836051 -17.836051 -11.599895 2.5126271 -1.5291601 -35.783152 -17.836051 0 1373200 -17.8371 -17.8371 -2.530195 -0.99579446 -4.3498983 -2.2448924 -17.8371 0 1373300 -17.83712 -17.83712 0.17638104 0.23741795 0.2074574 0.084267767 -17.83712 0 1373400 -17.83712 -17.83712 -0.045721634 -0.062512075 -0.060408448 -0.014244379 -17.83712 0 1373500 -17.83712 -17.83712 -0.029988343 -0.017027452 -0.064706539 -0.0082310382 -17.83712 0 1373600 -17.83712 -17.83712 0.0094451773 0.0074572176 0.0030570315 0.017821283 -17.83712 0 1373700 -17.83712 -17.83712 0.0004750635 0.00096740471 0.0012106635 -0.00075287772 -17.83712 0 1373764 -17.83712 -17.83712 -3.6974267e-05 -3.6362589e-05 -4.2834856e-05 -3.1725358e-05 -17.83712 0 Loop time of 1.38277 on 1 procs for 626 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 = -17.8360508273 -17.8371204431 -17.8371204431 Force two-norm initial, final = 0.155293 3.09848e-07 Force max component initial, final = 0.152132 1.82042e-07 Final line search alpha, max atom move = 1 1.82042e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.294 | 1.294 | 1.294 | 0.0 | 93.58 Neigh | 0.019246 | 0.019246 | 0.019246 | 0.0 | 1.39 Comm | 0.017059 | 0.017059 | 0.017059 | 0.0 | 1.23 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.01 Modify | 0.00063062 | 0.00063062 | 0.00063062 | 0.0 | 0.05 Other | | 0.05176 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 48 Dangerous builds = 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 : 1373764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373764 -17.846834 -17.846834 -12.296256 -0.58270663 -1.2871085 -35.018952 -17.846834 0 1373800 -17.847748 -17.847748 -1.9166442 -3.0207878 1.9812826 -4.7104275 -17.847748 0 1373900 -17.847806 -17.847806 -0.10122537 -0.022868025 -0.099159122 -0.18164895 -17.847806 0 1374000 -17.847807 -17.847807 -0.050194328 -0.11491505 -0.12492677 0.089258835 -17.847807 0 1374100 -17.847807 -17.847807 -0.00078928944 0.0048941854 -0.022545123 0.015283069 -17.847807 0 1374200 -17.847807 -17.847807 -0.0079587074 -0.0084279717 -0.0079346383 -0.0075135121 -17.847807 0 1374300 -17.847807 -17.847807 -0.00077132897 -0.002966296 -0.0049627759 0.0056150849 -17.847807 0 1374400 -17.847807 -17.847807 0.0040424413 0.0025252799 0.003223357 0.0063786871 -17.847807 0 1374497 -17.847807 -17.847807 -7.2508949e-05 0.00026531102 -0.00029212168 -0.00019071619 -17.847807 0 Loop time of 1.49338 on 1 procs for 733 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 = -17.8468336929 -17.8478071451 -17.8478071451 Force two-norm initial, final = 0.15137 1.88313e-06 Force max component initial, final = 0.148816 1.2409e-06 Final line search alpha, max atom move = 1 1.2409e-06 Iterations, force evaluations = 733 1463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.397 | 1.397 | 1.397 | 0.0 | 93.55 Neigh | 0.020314 | 0.020314 | 0.020314 | 0.0 | 1.36 Comm | 0.018656 | 0.018656 | 0.018656 | 0.0 | 1.25 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.05 Other | | 0.05656 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 1374497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374497 -17.85571 -17.85571 -9.6521024 -1.6216011 -0.32616336 -27.008543 -17.85571 0 1374500 -17.855744 -17.855744 3.034695 -2.2609692 -3.287193 14.652247 -17.855744 0 1374600 -17.856293 -17.856293 -0.041676132 -0.20712144 0.16686994 -0.084776891 -17.856293 0 1374700 -17.856298 -17.856298 0.10533046 -0.036322096 0.38596724 -0.033653764 -17.856298 0 1374800 -17.856301 -17.856301 0.01309028 -0.0064213994 0.0030080326 0.042684208 -17.856301 0 1374900 -17.856301 -17.856301 -0.00025377351 0.0021760405 -0.00095792608 -0.001979435 -17.856301 0 1375000 -17.856301 -17.856301 0.00098976561 0.00081396147 0.0014213474 0.00073398798 -17.856301 0 1375100 -17.856301 -17.856301 0.00037384304 0.0010957512 0.00024396619 -0.00021818826 -17.856301 0 1375107 -17.856301 -17.856301 -0.00015300366 0.00070122041 -0.00035417675 -0.00080605464 -17.856301 0 Loop time of 1.28096 on 1 procs for 610 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 = -17.855710439 -17.8563012504 -17.8563012504 Force two-norm initial, final = 0.116948 4.7999e-06 Force max component initial, final = 0.114724 3.42407e-06 Final line search alpha, max atom move = 1 3.42407e-06 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2011 | 1.2011 | 1.2011 | 0.0 | 93.77 Neigh | 0.014667 | 0.014667 | 0.014667 | 0.0 | 1.14 Comm | 0.015698 | 0.015698 | 0.015698 | 0.0 | 1.23 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00061607 | 0.00061607 | 0.00061607 | 0.0 | 0.05 Other | | 0.04873 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 33 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1375107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375107 -17.860783 -17.860783 -5.2422286 -1.9504259 1.0984432 -14.874703 -17.860783 0 1375200 -17.860954 -17.860954 -0.17548999 0.094509608 -0.36086704 -0.26011255 -17.860954 0 1375300 -17.860955 -17.860955 -0.10905886 -0.012088995 0.01332811 -0.32841568 -17.860955 0 1375400 -17.860955 -17.860955 -0.013665235 -0.13965527 0.050502783 0.048156784 -17.860955 0 1375500 -17.860957 -17.860957 0.1134814 0.10912582 -0.052077423 0.28339578 -17.860957 0 1375600 -17.860957 -17.860957 -0.0011263773 -0.002702317 -0.0041857075 0.0035088925 -17.860957 0 1375700 -17.860957 -17.860957 -0.010281832 -0.0066645262 -0.0092556847 -0.014925284 -17.860957 0 1375800 -17.860957 -17.860957 0.0001106213 0.0003154241 0.00031497719 -0.0002985374 -17.860957 0 1375900 -17.860957 -17.860957 -2.0984707e-07 1.1512872e-06 1.8598465e-06 -3.6406749e-06 -17.860957 0 1376000 -17.860957 -17.860957 -7.0062213e-09 -9.9824172e-09 -8.9385667e-09 -2.09768e-09 -17.860957 0 1376020 -17.860957 -17.860957 -4.1056799e-10 -5.5617926e-10 -5.5408463e-10 -1.2144009e-10 -17.860957 0 Loop time of 1.85234 on 1 procs for 913 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 = -17.8607825177 -17.860956934 -17.860956934 Force two-norm initial, final = 0.0649898 5.83012e-12 Force max component initial, final = 0.0631621 2.36124e-12 Final line search alpha, max atom move = 1 2.36124e-12 Iterations, force evaluations = 913 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.747 | 1.747 | 1.747 | 0.0 | 94.31 Neigh | 0.011748 | 0.011748 | 0.011748 | 0.0 | 0.63 Comm | 0.022153 | 0.022153 | 0.022153 | 0.0 | 1.20 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.01 Modify | 0.0009129 | 0.0009129 | 0.0009129 | 0.0 | 0.05 Other | | 0.07037 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1376020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376020 -17.860924 -17.860924 0.027856613 -2.2915228 1.8269763 0.5481163 -17.860924 0 1376100 -17.860925 -17.860925 0.0030259809 0.0087455071 0.004096296 -0.0037638604 -17.860925 0 1376200 -17.860925 -17.860925 0.00010156619 0.00033141078 -0.00043274777 0.00040603557 -17.860925 0 1376300 -17.860925 -17.860925 7.5312647e-06 -4.3807353e-05 2.8157982e-05 3.8243165e-05 -17.860925 0 1376359 -17.860925 -17.860925 -1.0915496e-06 -1.432584e-06 -7.0558835e-06 5.2138188e-06 -17.860925 0 Loop time of 0.66421 on 1 procs for 339 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 = -17.8609238347 -17.8609245025 -17.8609245025 Force two-norm initial, final = 0.0126668 3.77914e-08 Force max component initial, final = 0.00972876 2.99548e-08 Final line search alpha, max atom move = 1 2.99548e-08 Iterations, force evaluations = 339 678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63092 | 0.63092 | 0.63092 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077558 | 0.0077558 | 0.0077558 | 0.0 | 1.17 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.05 Other | | 0.02517 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1376359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376359 -17.856311 -17.856311 5.3280011 -4.020782 4.1091513 15.895634 -17.856311 0 1376400 -17.856488 -17.856488 0.71908731 1.3364448 0.55435814 0.26645894 -17.856488 0 1376500 -17.856493 -17.856493 0.09239949 0.32328488 0.1303878 -0.17647421 -17.856493 0 1376600 -17.856494 -17.856494 -0.033363671 -0.049870578 -0.30706929 0.25684885 -17.856494 0 1376700 -17.856495 -17.856495 0.14457861 0.28468229 0.13730724 0.011746309 -17.856495 0 1376800 -17.856496 -17.856496 -0.0013511212 0.030654187 0.038463842 -0.073171392 -17.856496 0 1376900 -17.856496 -17.856496 -0.0057667797 0.019995196 -0.033934611 -0.0033609248 -17.856496 0 1377000 -17.856496 -17.856496 0.00036437426 -0.029299563 -0.012376713 0.042769399 -17.856496 0 1377100 -17.856496 -17.856496 -0.0038086966 0.0063617797 -0.0095782012 -0.0082096684 -17.856496 0 1377200 -17.856496 -17.856496 -0.00035737963 -0.00020101219 -0.00067517765 -0.00019594905 -17.856496 0 1377300 -17.856496 -17.856496 -0.0013678189 -0.0013269469 -0.0018921477 -0.0008843621 -17.856496 0 1377400 -17.856496 -17.856496 1.204332e-06 2.4811067e-05 -0.00036144159 0.00034024352 -17.856496 0 1377500 -17.856496 -17.856496 6.8455789e-05 -7.5652895e-05 -5.7913348e-05 0.00033893361 -17.856496 0 1377600 -17.856496 -17.856496 1.0696479e-05 1.3799721e-05 7.1478046e-06 1.1141911e-05 -17.856496 0 1377700 -17.856496 -17.856496 3.7020527e-06 3.0946527e-06 4.7806804e-06 3.2308249e-06 -17.856496 0 1377787 -17.856496 -17.856496 2.4917027e-08 4.7137538e-08 6.4763729e-09 2.1137171e-08 -17.856496 0 Loop time of 2.87036 on 1 procs for 1428 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8563111383 -17.8564958431 -17.8564958431 Force two-norm initial, final = 0.0729208 2.9478e-10 Force max component initial, final = 0.0674857 2.00185e-10 Final line search alpha, max atom move = 0.5 1.00093e-10 Iterations, force evaluations = 1428 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7136 | 2.7136 | 2.7136 | 0.0 | 94.54 Neigh | 0.0083323 | 0.0083323 | 0.0083323 | 0.0 | 0.29 Comm | 0.034948 | 0.034948 | 0.034948 | 0.0 | 1.22 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.01 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.05 Other | | 0.1119 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1377787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377787 -17.848475 -17.848475 9.3114138 -4.5473853 5.0090219 27.472605 -17.848475 0 1377800 -17.848894 -17.848894 0.86114952 -1.2164726 2.5074841 1.2924371 -17.848894 0 1377900 -17.848995 -17.848995 0.35817221 0.098768246 0.5578741 0.41787429 -17.848995 0 1378000 -17.848997 -17.848997 -0.0060777799 -0.045676501 0.074561478 -0.047118317 -17.848997 0 1378100 -17.848997 -17.848997 0.00012685481 0.0013551898 -0.0026865165 0.0017118912 -17.848997 0 1378200 -17.848997 -17.848997 0.0076844314 0.0010988771 0.014712896 0.007241521 -17.848997 0 1378300 -17.848997 -17.848997 0.0021390299 0.0031630737 0.0012259595 0.0020280566 -17.848997 0 1378400 -17.848997 -17.848997 -5.5851354e-05 0.0014035014 -0.0038578155 0.0022867601 -17.848997 0 1378440 -17.848997 -17.848997 0.00021810637 0.00047048218 -2.1583503e-05 0.00020542042 -17.848997 0 Loop time of 1.37888 on 1 procs for 653 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 = -17.8484748119 -17.8489967837 -17.8489967837 Force two-norm initial, final = 0.122178 2.23242e-06 Force max component initial, final = 0.116655 1.99868e-06 Final line search alpha, max atom move = 1 1.99868e-06 Iterations, force evaluations = 653 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2866 | 1.2866 | 1.2866 | 0.0 | 93.31 Neigh | 0.020848 | 0.020848 | 0.020848 | 0.0 | 1.51 Comm | 0.017732 | 0.017732 | 0.017732 | 0.0 | 1.29 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00061917 | 0.00061917 | 0.00061917 | 0.0 | 0.04 Other | | 0.05294 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1378440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378440 -17.839268 -17.839268 11.77211 -3.7598265 5.2691253 33.80703 -17.839268 0 1378500 -17.839998 -17.839998 1.3416178 1.2154319 0.48639638 2.323025 -17.839998 0 1378600 -17.840028 -17.840028 -0.0082009324 -0.054672292 0.004745686 0.025323809 -17.840028 0 1378700 -17.840029 -17.840029 -0.010359762 -0.0091945181 -0.0021485631 -0.019736206 -17.840029 0 1378800 -17.840029 -17.840029 0.0057825916 0.0059330022 0.0058263199 0.0055884528 -17.840029 0 1378900 -17.840029 -17.840029 -0.001378278 -0.0017925175 -0.0018007432 -0.00054157329 -17.840029 0 1379000 -17.840029 -17.840029 0.00039758367 -0.00059579956 0.00092659231 0.00086195827 -17.840029 0 1379100 -17.840029 -17.840029 3.013512e-06 1.3821396e-05 3.0160028e-06 -7.7968632e-06 -17.840029 0 1379189 -17.840029 -17.840029 3.3271337e-05 -2.7805745e-05 6.2866678e-05 6.4753077e-05 -17.840029 0 Loop time of 1.55678 on 1 procs for 749 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 = -17.8392684555 -17.8400294804 -17.8400294804 Force two-norm initial, final = 0.148692 4.02496e-07 Force max component initial, final = 0.143594 2.75021e-07 Final line search alpha, max atom move = 1 2.75021e-07 Iterations, force evaluations = 749 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4536 | 1.4536 | 1.4536 | 0.0 | 93.37 Neigh | 0.02256 | 0.02256 | 0.02256 | 0.0 | 1.45 Comm | 0.019536 | 0.019536 | 0.019536 | 0.0 | 1.25 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00079703 | 0.00079703 | 0.00079703 | 0.0 | 0.05 Other | | 0.06012 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 51 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1379189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379189 -17.846383 -17.846383 -7.2214226 -1.5291584 1.5959479 -21.731057 -17.846383 0 1379200 -17.84668 -17.84668 4.1838018 5.9412257 6.8929463 -0.28276646 -17.84668 0 1379300 -17.846741 -17.846741 0.49303177 0.60979493 0.25804374 0.61125664 -17.846741 0 1379400 -17.846748 -17.846748 0.0036564512 0.19073333 -0.11017769 -0.069586284 -17.846748 0 1379500 -17.846749 -17.846749 -0.14258577 -0.21526681 -0.24374778 0.031257292 -17.846749 0 1379600 -17.846751 -17.846751 0.051137822 -0.004717782 -0.0065077006 0.16463895 -17.846751 0 1379700 -17.846751 -17.846751 -0.001904551 -0.0031318202 -0.0029488804 0.00036704758 -17.846751 0 1379800 -17.846751 -17.846751 0.00042109055 0.001524114 0.0014324456 -0.0016932879 -17.846751 0 1379900 -17.846751 -17.846751 -4.8764595e-05 -1.3983823e-07 1.8356143e-05 -0.00016451009 -17.846751 0 1380000 -17.846751 -17.846751 1.8026302e-05 9.9023238e-06 6.0418523e-06 3.8134729e-05 -17.846751 0 1380100 -17.846751 -17.846751 -1.555347e-06 2.6811007e-07 2.5260483e-06 -7.4601994e-06 -17.846751 0 1380123 -17.846751 -17.846751 -1.0485431e-06 -2.6650992e-06 -3.5819698e-06 3.1014399e-06 -17.846751 0 Loop time of 1.87507 on 1 procs for 934 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 = -17.8463831991 -17.8467509344 -17.8467509344 Force two-norm initial, final = 0.094394 2.35016e-08 Force max component initial, final = 0.0923354 1.5215e-08 Final line search alpha, max atom move = 1 1.5215e-08 Iterations, force evaluations = 934 1865 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7627 | 1.7627 | 1.7627 | 0.0 | 94.01 Neigh | 0.015819 | 0.015819 | 0.015819 | 0.0 | 0.84 Comm | 0.023162 | 0.023162 | 0.023162 | 0.0 | 1.24 Output | 0.00018239 | 0.00018239 | 0.00018239 | 0.0 | 0.01 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.05 Other | | 0.07227 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1380123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380123 -17.837255 -17.837255 11.186711 -5.253686 5.8695255 32.944294 -17.837255 0 1380200 -17.837969 -17.837969 0.4666036 -3.526251 2.6368494 2.2892124 -17.837969 0 1380300 -17.837976 -17.837976 -0.01839842 -0.04157592 -0.0037885845 -0.009830756 -17.837976 0 1380400 -17.837976 -17.837976 -0.0028080656 -0.010531077 0.00080547121 0.0013014091 -17.837976 0 1380500 -17.837976 -17.837976 0.00015221819 0.0014308939 0.00075370112 -0.0017279404 -17.837976 0 1380597 -17.837976 -17.837976 -0.0007097842 -0.00063081937 -0.0011617586 -0.0003367746 -17.837976 0 Loop time of 0.962333 on 1 procs for 474 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 = -17.8372554943 -17.8379761571 -17.8379761571 Force two-norm initial, final = 0.146277 5.80138e-06 Force max component initial, final = 0.139945 4.9364e-06 Final line search alpha, max atom move = 1 4.9364e-06 Iterations, force evaluations = 474 946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90138 | 0.90138 | 0.90138 | 0.0 | 93.67 Neigh | 0.012303 | 0.012303 | 0.012303 | 0.0 | 1.28 Comm | 0.011957 | 0.011957 | 0.011957 | 0.0 | 1.24 Output | 6.628e-05 | 6.628e-05 | 6.628e-05 | 0.0 | 0.01 Modify | 0.00045872 | 0.00045872 | 0.00045872 | 0.0 | 0.05 Other | | 0.03617 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1380597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380597 -17.828889 -17.828889 10.804087 -4.7470751 5.2433126 31.916024 -17.828889 0 1380600 -17.828934 -17.828934 5.8372153 3.8149701 2.6166388 11.080037 -17.828934 0 1380700 -17.829552 -17.829552 -0.58259643 -1.4468508 0.20255794 -0.50349641 -17.829552 0 1380800 -17.829554 -17.829554 0.055741176 0.10216324 0.022127166 0.04293312 -17.829554 0 1380900 -17.829554 -17.829554 0.17456058 0.31665999 0.016853193 0.19016857 -17.829554 0 1381000 -17.829556 -17.829556 0.048554807 0.085712659 0.00091312806 0.059038634 -17.829556 0 1381100 -17.829556 -17.829556 0.0091015396 0.028608813 -0.012697388 0.011393194 -17.829556 0 1381200 -17.829556 -17.829556 0.00044787663 -5.1761321e-05 0.0010858447 0.0003095465 -17.829556 0 1381252 -17.829556 -17.829556 0.00037898155 0.00014822829 0.00049648886 0.00049222749 -17.829556 0 Loop time of 1.34819 on 1 procs for 655 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 = -17.8288888838 -17.8295561633 -17.8295561633 Force two-norm initial, final = 0.141188 4.00614e-06 Force max component initial, final = 0.135624 2.11039e-06 Final line search alpha, max atom move = 1 2.11039e-06 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2671 | 1.2671 | 1.2671 | 0.0 | 93.99 Neigh | 0.012812 | 0.012812 | 0.012812 | 0.0 | 0.95 Comm | 0.016476 | 0.016476 | 0.016476 | 0.0 | 1.22 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.05 Other | | 0.05105 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1381252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381252 -17.821548 -17.821548 9.2339489 -4.7586113 4.1141317 28.346326 -17.821548 0 1381300 -17.822042 -17.822042 -0.10633928 0.33466844 -0.9225722 0.26888591 -17.822042 0 1381400 -17.822062 -17.822062 0.36756876 0.51540568 -0.18521623 0.77251684 -17.822062 0 1381500 -17.822072 -17.822072 -0.028620225 0.0023220586 -0.041830199 -0.046352534 -17.822072 0 1381600 -17.822072 -17.822072 -0.062268357 0.032305699 -0.10178007 -0.1173307 -17.822072 0 1381700 -17.822072 -17.822072 -0.0087444361 -0.011002765 -0.016762372 0.0015318288 -17.822072 0 1381800 -17.822072 -17.822072 0.003847748 -0.0025680057 0.0042147429 0.0098965069 -17.822072 0 1381900 -17.822072 -17.822072 0.0098096321 0.0088507968 0.017532177 0.0030459222 -17.822072 0 1382000 -17.822072 -17.822072 0.00062675289 0.00079646044 0.00045869553 0.0006251027 -17.822072 0 1382100 -17.822072 -17.822072 0.0010691067 0.0016666681 0.00039200512 0.0011486468 -17.822072 0 1382136 -17.822072 -17.822072 -4.1864087e-05 -0.00016031394 1.1045547e-05 2.3676133e-05 -17.822072 0 Loop time of 1.80253 on 1 procs for 884 steps with 116 atoms 98.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8215477873 -17.8220721613 -17.8220721613 Force two-norm initial, final = 0.125406 7.77893e-07 Force max component initial, final = 0.120497 6.81743e-07 Final line search alpha, max atom move = 1 6.81743e-07 Iterations, force evaluations = 884 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6922 | 1.6922 | 1.6922 | 0.0 | 93.88 Neigh | 0.018656 | 0.018656 | 0.018656 | 0.0 | 1.04 Comm | 0.022087 | 0.022087 | 0.022087 | 0.0 | 1.23 Output | 0.00018597 | 0.00018597 | 0.00018597 | 0.0 | 0.01 Modify | 0.00085902 | 0.00085902 | 0.00085902 | 0.0 | 0.05 Other | | 0.06858 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1382136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382136 -17.81551 -17.81551 8.338117 -2.9133156 4.0502464 23.87742 -17.81551 0 1382200 -17.815875 -17.815875 -0.19088885 -0.62485646 -0.26621111 0.31840103 -17.815875 0 1382300 -17.815883 -17.815883 -0.0047151864 -0.028699104 0.032449471 -0.017895926 -17.815883 0 1382400 -17.815883 -17.815883 -0.0032750206 -0.0024196925 -0.0099279163 0.0025225469 -17.815883 0 1382500 -17.815883 -17.815883 -0.020951602 -0.045565462 -0.015601683 -0.0016876614 -17.815883 0 1382600 -17.815883 -17.815883 0.0034622717 0.0027656881 0.0071878011 0.00043332602 -17.815883 0 1382700 -17.815883 -17.815883 0.00030021275 -0.00081207245 0.00041170871 0.001301002 -17.815883 0 1382783 -17.815883 -17.815883 7.430283e-06 6.3769775e-06 -6.386641e-06 2.2300512e-05 -17.815883 0 Loop time of 1.24694 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 = -17.8155104584 -17.8158834451 -17.8158834451 Force two-norm initial, final = 0.105364 1.2761e-07 Force max component initial, final = 0.101531 9.48255e-08 Final line search alpha, max atom move = 1 9.48255e-08 Iterations, force evaluations = 647 1293 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1698 | 1.1698 | 1.1698 | 0.0 | 93.82 Neigh | 0.013249 | 0.013249 | 0.013249 | 0.0 | 1.06 Comm | 0.015455 | 0.015455 | 0.015455 | 0.0 | 1.24 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.05 Other | | 0.04766 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1382783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382783 -17.810886 -17.810886 7.2409378 -1.8117604 4.0160468 19.518527 -17.810886 0 1382800 -17.811086 -17.811086 0.73545918 1.0879551 0.15460759 0.96381489 -17.811086 0 1382900 -17.811123 -17.811123 0.041383278 0.31495933 -0.14227384 -0.048535655 -17.811123 0 1383000 -17.811124 -17.811124 -0.087636028 -0.14913421 -0.071780509 -0.041993368 -17.811124 0 1383100 -17.811124 -17.811124 -0.032111945 0.024204509 -0.0081661018 -0.11237424 -17.811124 0 1383200 -17.811124 -17.811124 -0.027650659 -0.037151577 -0.042446951 -0.0033534482 -17.811124 0 1383300 -17.811124 -17.811124 -0.0090621838 0.0033260495 -0.030555697 4.3095815e-05 -17.811124 0 1383400 -17.811124 -17.811124 -0.0018206121 -0.0022431149 -0.002690495 -0.00052822634 -17.811124 0 1383500 -17.811124 -17.811124 -0.00086814616 -0.000981427 -0.00075842083 -0.00086459063 -17.811124 0 1383600 -17.811124 -17.811124 3.3653601e-05 8.1908991e-05 -9.2876596e-06 2.8339472e-05 -17.811124 0 1383670 -17.811124 -17.811124 2.632359e-05 3.4794464e-05 2.6901178e-05 1.7275128e-05 -17.811124 0 Loop time of 1.91013 on 1 procs for 887 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 = -17.8108855877 -17.8111244127 -17.8111244127 Force two-norm initial, final = 0.0863191 2.10786e-07 Force max component initial, final = 0.0830201 1.48036e-07 Final line search alpha, max atom move = 1 1.48036e-07 Iterations, force evaluations = 887 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.801 | 1.801 | 1.801 | 0.0 | 94.28 Neigh | 0.011456 | 0.011456 | 0.011456 | 0.0 | 0.60 Comm | 0.022633 | 0.022633 | 0.022633 | 0.0 | 1.18 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00093818 | 0.00093818 | 0.00093818 | 0.0 | 0.05 Other | | 0.07398 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1383670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383670 -17.807756 -17.807756 4.1744578 -1.7559471 1.7463928 12.532928 -17.807756 0 1383700 -17.807851 -17.807851 -0.34937428 -0.50118909 -0.26826288 -0.27867086 -17.807851 0 1383800 -17.807861 -17.807861 0.090137874 0.18474635 0.11410426 -0.028436985 -17.807861 0 1383900 -17.807861 -17.807861 -0.024475497 -0.050432486 -0.11827466 0.095280656 -17.807861 0 1384000 -17.807861 -17.807861 -0.0067795107 0.052037582 -0.027892463 -0.044483652 -17.807861 0 1384100 -17.807861 -17.807861 0.024427567 0.031733295 0.017552623 0.023996785 -17.807861 0 1384200 -17.807861 -17.807861 -0.00047619212 0.0016794769 -0.0017890815 -0.0013189718 -17.807861 0 1384300 -17.807861 -17.807861 -0.00019026454 -0.00027267174 -0.00012628854 -0.00017183334 -17.807861 0 1384359 -17.807861 -17.807861 1.1773465e-05 5.639123e-05 -1.0398103e-05 -1.0672732e-05 -17.807861 0 Loop time of 1.39201 on 1 procs for 689 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 = -17.807755622 -17.8078609458 -17.8078609458 Force two-norm initial, final = 0.0551923 2.5769e-07 Force max component initial, final = 0.0533208 2.39955e-07 Final line search alpha, max atom move = 1 2.39955e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3135 | 1.3135 | 1.3135 | 0.0 | 94.36 Neigh | 0.0073502 | 0.0073502 | 0.0073502 | 0.0 | 0.53 Comm | 0.016781 | 0.016781 | 0.016781 | 0.0 | 1.21 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.05 Other | | 0.05362 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1384359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384359 -17.806035 -17.806035 1.5221863 -1.4716507 0.30274747 5.7354623 -17.806035 0 1384400 -17.80606 -17.80606 0.48488758 0.4174618 0.12231705 0.9148839 -17.80606 0 1384500 -17.806061 -17.806061 0.10727734 -0.16344177 0.16869097 0.31658282 -17.806061 0 1384600 -17.806061 -17.806061 -0.065375764 -0.10516246 -0.059048467 -0.031916367 -17.806061 0 1384700 -17.806061 -17.806061 0.015309202 0.017174927 0.0060241688 0.022728511 -17.806061 0 1384800 -17.806061 -17.806061 0.0037126987 0.0010179802 -0.00013891908 0.010259035 -17.806061 0 1384900 -17.806061 -17.806061 0.0016370189 0.0020618062 0.0021723198 0.00067693062 -17.806061 0 1385000 -17.806061 -17.806061 -3.1967592e-06 7.6370771e-05 9.4864326e-05 -0.00018082537 -17.806061 0 1385065 -17.806061 -17.806061 -5.4334098e-07 -4.9456452e-07 -8.2287394e-07 -3.1258448e-07 -17.806061 0 Loop time of 1.48758 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8060347929 -17.8060614205 -17.8060614205 Force two-norm initial, final = 0.0257173 1.17813e-07 Force max component initial, final = 0.024405 2.33438e-08 Final line search alpha, max atom move = 0.5 1.16719e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4081 | 1.4081 | 1.4081 | 0.0 | 94.66 Neigh | 0.0036125 | 0.0036125 | 0.0036125 | 0.0 | 0.24 Comm | 0.017569 | 0.017569 | 0.017569 | 0.0 | 1.18 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.00072169 | 0.00072169 | 0.00072169 | 0.0 | 0.05 Other | | 0.05746 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1385065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385065 -17.805731 -17.805731 1.1520719 -0.021024238 1.2003616 2.2768783 -17.805731 0 1385100 -17.805733 -17.805733 -0.10368667 -0.32403074 -0.20808314 0.22105388 -17.805733 0 1385200 -17.805734 -17.805734 0.0053849666 0.0025253274 0.0038685641 0.0097610084 -17.805734 0 1385300 -17.805734 -17.805734 0.010910476 0.012754712 0.011746229 0.0082304864 -17.805734 0 1385400 -17.805734 -17.805734 0.00011185605 0.00023657235 0.00017563375 -7.6637939e-05 -17.805734 0 1385484 -17.805734 -17.805734 -2.1519574e-07 4.8732631e-06 8.3620202e-07 -6.3550524e-06 -17.805734 0 Loop time of 0.848442 on 1 procs for 419 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 = -17.8057313405 -17.8057336418 -17.8057336418 Force two-norm initial, final = 0.0110129 5.7866e-08 Force max component initial, final = 0.00968893 2.70433e-08 Final line search alpha, max atom move = 1 2.70433e-08 Iterations, force evaluations = 419 835 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80451 | 0.80451 | 0.80451 | 0.0 | 94.82 Neigh | 0.00069618 | 0.00069618 | 0.00069618 | 0.0 | 0.08 Comm | 0.0099459 | 0.0099459 | 0.0099459 | 0.0 | 1.17 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.05 Other | | 0.0328 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1385484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385484 -17.806848 -17.806848 -1.4189232 0.63926653 -0.59024837 -4.3057877 -17.806848 0 1385500 -17.806859 -17.806859 0.84808531 0.72931861 2.0008978 -0.18596049 -17.806859 0 1385600 -17.806861 -17.806861 0.0064733697 0.015090969 -0.0012465421 0.0055756823 -17.806861 0 1385700 -17.806861 -17.806861 0.0023698423 0.0024721478 0.0013236156 0.0033137637 -17.806861 0 1385800 -17.806861 -17.806861 5.2712326e-05 0.00051885294 -0.00020227611 -0.00015843985 -17.806861 0 1385900 -17.806861 -17.806861 0.0005919529 0.00053263859 0.0011512084 9.2011677e-05 -17.806861 0 1386000 -17.806861 -17.806861 2.1560436e-06 2.1876573e-05 -7.7174913e-06 -7.6909503e-06 -17.806861 0 1386100 -17.806861 -17.806861 6.384488e-08 5.3119821e-07 -2.1740046e-07 -1.222631e-07 -17.806861 0 1386200 -17.806861 -17.806861 -1.8749885e-09 1.513539e-10 -2.5607477e-09 -3.2155717e-09 -17.806861 0 1386203 -17.806861 -17.806861 -1.8446616e-09 -1.7398391e-09 -2.3812605e-09 -1.4128851e-09 -17.806861 0 Loop time of 1.46755 on 1 procs for 719 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 = -17.8068483078 -17.8068613826 -17.8068613826 Force two-norm initial, final = 0.0189794 1.46761e-11 Force max component initial, final = 0.0183234 1.0133e-11 Final line search alpha, max atom move = 1 1.0133e-11 Iterations, force evaluations = 719 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3894 | 1.3894 | 1.3894 | 0.0 | 94.67 Neigh | 0.0029428 | 0.0029428 | 0.0029428 | 0.0 | 0.20 Comm | 0.01831 | 0.01831 | 0.01831 | 0.0 | 1.25 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.00071597 | 0.00071597 | 0.00071597 | 0.0 | 0.05 Other | | 0.05607 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1386203 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386203 -17.809355 -17.809355 -3.171465 1.3824254 -1.3057585 -9.591062 -17.809355 0 1386300 -17.80942 -17.80942 -0.12283232 -0.38637771 -0.19540862 0.21328936 -17.80942 0 1386400 -17.809421 -17.809421 -0.093961059 -0.013080163 -0.092931809 -0.17587121 -17.809421 0 1386500 -17.809421 -17.809421 -0.011039343 -0.034439152 0.011025635 -0.0097045109 -17.809421 0 1386600 -17.809421 -17.809421 0.0031804403 0.0013903724 0.003711191 0.0044397574 -17.809421 0 1386700 -17.809421 -17.809421 0.0014269963 8.8808984e-06 0.0036851693 0.00058693876 -17.809421 0 1386800 -17.809421 -17.809421 0.0037017429 0.00079393744 0.0016995199 0.0086117713 -17.809421 0 1386900 -17.809421 -17.809421 0.0034067601 0.0020995519 0.0069234714 0.0011972568 -17.809421 0 1386915 -17.809421 -17.809421 1.4256488e-05 -0.00032137868 0.00033681813 2.7330009e-05 -17.809421 0 Loop time of 1.48351 on 1 procs for 712 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 = -17.8093547298 -17.8094209767 -17.8094209767 Force two-norm initial, final = 0.0422478 2.6041e-06 Force max component initial, final = 0.0408127 1.4331e-06 Final line search alpha, max atom move = 1 1.4331e-06 Iterations, force evaluations = 712 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4014 | 1.4014 | 1.4014 | 0.0 | 94.47 Neigh | 0.0065341 | 0.0065341 | 0.0065341 | 0.0 | 0.44 Comm | 0.018565 | 0.018565 | 0.018565 | 0.0 | 1.25 Output | 0.000139 | 0.000139 | 0.000139 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.05 Other | | 0.05612 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1386915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386915 -17.813247 -17.813247 -4.8494937 2.0890222 -2.0120231 -14.62548 -17.813247 0 1387000 -17.813403 -17.813403 0.047318687 0.21958468 0.19945308 -0.2770817 -17.813403 0 1387100 -17.813406 -17.813406 -0.019064054 0.053992535 0.058886247 -0.17007094 -17.813406 0 1387200 -17.813406 -17.813406 -0.016375873 0.079587169 0.077166971 -0.20588176 -17.813406 0 1387300 -17.813406 -17.813406 0.011131887 -0.0246902 0.047189414 0.010896447 -17.813406 0 1387400 -17.813406 -17.813406 0.0057447281 0.011722175 0.0013627777 0.004149232 -17.813406 0 1387500 -17.813406 -17.813406 0.0035363839 0.0059918127 0.003533655 0.0010836839 -17.813406 0 1387600 -17.813406 -17.813406 0.00034610554 0.0010750529 0.00036604565 -0.00040278195 -17.813406 0 1387700 -17.813406 -17.813406 -1.2604789e-05 1.9865399e-05 -1.8127497e-05 -3.955227e-05 -17.813406 0 1387800 -17.813406 -17.813406 -3.4309743e-05 -2.9974216e-05 -7.1896354e-05 -1.0586605e-06 -17.813406 0 1387804 -17.813406 -17.813406 -3.3620936e-05 -3.5144532e-05 -1.847011e-05 -4.7248167e-05 -17.813406 0 Loop time of 1.78068 on 1 procs for 889 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 = -17.8132470832 -17.8134063199 -17.8134063199 Force two-norm initial, final = 0.0644241 2.64142e-07 Force max component initial, final = 0.0622281 2.0103e-07 Final line search alpha, max atom move = 1 2.0103e-07 Iterations, force evaluations = 889 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6749 | 1.6749 | 1.6749 | 0.0 | 94.06 Neigh | 0.012519 | 0.012519 | 0.012519 | 0.0 | 0.70 Comm | 0.022675 | 0.022675 | 0.022675 | 0.0 | 1.27 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00089145 | 0.00089145 | 0.00089145 | 0.0 | 0.05 Other | | 0.06952 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1387804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387804 -17.818535 -17.818535 -6.0620138 3.2277375 -3.0231895 -18.390589 -17.818535 0 1387900 -17.818803 -17.818803 -0.047013722 -0.68544074 0.16679133 0.37760825 -17.818803 0 1388000 -17.818807 -17.818807 -0.071519769 0.36172247 -0.16514875 -0.41113303 -17.818807 0 1388100 -17.818808 -17.818808 0.16832972 0.0056725396 0.14558489 0.35373172 -17.818808 0 1388200 -17.81881 -17.81881 -0.0008371698 -0.010096252 0.028759759 -0.021175017 -17.81881 0 1388300 -17.81881 -17.81881 0.018268499 -0.034146418 0.081431624 0.0075202906 -17.81881 0 1388400 -17.81881 -17.81881 -0.052031278 -0.049086425 -0.043832739 -0.063174672 -17.81881 0 1388500 -17.81881 -17.81881 -0.03378373 -0.020268702 -0.035663728 -0.045418758 -17.81881 0 1388600 -17.81881 -17.81881 -0.00049916133 -0.00058835075 -0.00050484533 -0.00040428792 -17.81881 0 1388700 -17.81881 -17.81881 -4.8682752e-05 -5.1705491e-05 -3.7844406e-05 -5.6498358e-05 -17.81881 0 1388720 -17.81881 -17.81881 2.2478866e-06 7.0250312e-06 5.6589329e-06 -5.9403043e-06 -17.81881 0 Loop time of 1.93656 on 1 procs for 916 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 = -17.8185346474 -17.8188100565 -17.8188100565 Force two-norm initial, final = 0.0818107 9.61953e-08 Force max component initial, final = 0.0782324 2.98752e-08 Final line search alpha, max atom move = 1 2.98752e-08 Iterations, force evaluations = 916 1831 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8246 | 1.8246 | 1.8246 | 0.0 | 94.22 Neigh | 0.012873 | 0.012873 | 0.012873 | 0.0 | 0.66 Comm | 0.02443 | 0.02443 | 0.02443 | 0.0 | 1.26 Output | 0.00015759 | 0.00015759 | 0.00015759 | 0.0 | 0.01 Modify | 0.00090861 | 0.00090861 | 0.00090861 | 0.0 | 0.05 Other | | 0.07364 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1388720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1388720 -17.825234 -17.825234 -6.7733849 4.9215883 -2.9419156 -22.299828 -17.825234 0 1388800 -17.825625 -17.825625 -0.21652636 -1.5468418 0.65918608 0.23807663 -17.825625 0 1388900 -17.825632 -17.825632 0.07358553 -0.35267155 -0.061020951 0.63444909 -17.825632 0 1389000 -17.825633 -17.825633 0.027093652 0.014173969 -0.0086003389 0.075707327 -17.825633 0 1389100 -17.825633 -17.825633 0.012366835 0.012209066 0.013079513 0.011811926 -17.825633 0 1389200 -17.825633 -17.825633 0.0023153532 0.0044940535 -0.0021674042 0.0046194105 -17.825633 0 1389300 -17.825633 -17.825633 0.0034670508 0.001631514 0.0046151616 0.0041544767 -17.825633 0 1389400 -17.825633 -17.825633 0.0010316884 -0.00071968354 0.0036927563 0.00012199244 -17.825633 0 1389500 -17.825633 -17.825633 -0.003747173 -0.0025893918 -0.0039784681 -0.0046736591 -17.825633 0 1389600 -17.825633 -17.825633 2.0090741e-05 -1.7160488e-06 3.3369322e-05 2.861895e-05 -17.825633 0 Loop time of 1.77823 on 1 procs for 880 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 = -17.8252342469 -17.8256327358 -17.8256327358 Force two-norm initial, final = 0.0995429 1.87829e-07 Force max component initial, final = 0.0948376 1.41882e-07 Final line search alpha, max atom move = 1 1.41882e-07 Iterations, force evaluations = 880 1759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6692 | 1.6692 | 1.6692 | 0.0 | 93.87 Neigh | 0.017381 | 0.017381 | 0.017381 | 0.0 | 0.98 Comm | 0.02318 | 0.02318 | 0.02318 | 0.0 | 1.30 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00093055 | 0.00093055 | 0.00093055 | 0.0 | 0.05 Other | | 0.06741 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 42 Dangerous builds = 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 : 1389600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389600 -17.833001 -17.833001 -8.9762343 3.8426799 -4.158046 -26.613337 -17.833001 0 1389700 -17.833557 -17.833557 -0.71447568 -0.79280181 -0.56143787 -0.78918738 -17.833557 0 1389800 -17.833561 -17.833561 0.0074591622 0.01142563 -0.0073153873 0.018267244 -17.833561 0 1389900 -17.833561 -17.833561 0.010718932 0.0067606524 0.027243166 -0.0018470212 -17.833561 0 1390000 -17.833561 -17.833561 -0.013671788 -0.01996416 -0.013836762 -0.007214442 -17.833561 0 1390100 -17.833561 -17.833561 0.00016654423 -0.0072973429 -0.015287758 0.023084734 -17.833561 0 1390200 -17.833561 -17.833561 0.006799273 0.0083325415 0.0020897392 0.0099755382 -17.833561 0 1390300 -17.833561 -17.833561 0.00047370499 0.0010785602 0.00049830975 -0.00015575499 -17.833561 0 1390400 -17.833561 -17.833561 -0.00018446327 -0.00022404629 -0.00020987771 -0.00011946581 -17.833561 0 1390500 -17.833561 -17.833561 -5.2721704e-08 3.15348e-07 8.5828811e-08 -5.5934192e-07 -17.833561 0 1390600 -17.833561 -17.833561 9.6578247e-10 7.9223927e-10 1.0403048e-09 1.0648034e-09 -17.833561 0 1390622 -17.833561 -17.833561 -1.8475916e-09 -8.5468458e-09 -4.2139507e-09 7.2180218e-09 -17.833561 0 Loop time of 2.14543 on 1 procs for 1022 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 = -17.8330009129 -17.8335607719 -17.8335607719 Force two-norm initial, final = 0.117537 5.1011e-11 Force max component initial, final = 0.113152 3.63231e-11 Final line search alpha, max atom move = 1 3.63231e-11 Iterations, force evaluations = 1022 2037 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0158 | 2.0158 | 2.0158 | 0.0 | 93.96 Neigh | 0.019962 | 0.019962 | 0.019962 | 0.0 | 0.93 Comm | 0.027579 | 0.027579 | 0.027579 | 0.0 | 1.29 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.01 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.05 Other | | 0.08092 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1390622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390622 -17.841596 -17.841596 -9.6297707 4.2739438 -4.740576 -28.42268 -17.841596 0 1390700 -17.842222 -17.842222 0.40239848 0.57393631 0.24651854 0.38674058 -17.842222 0 1390800 -17.842239 -17.842239 -0.11107732 0.020183824 -0.074661264 -0.27875453 -17.842239 0 1390900 -17.842241 -17.842241 -0.11107232 -0.10763268 -0.1214784 -0.10410589 -17.842241 0 1391000 -17.842241 -17.842241 0.0007679725 -0.024167993 -0.026757302 0.053229212 -17.842241 0 1391100 -17.842241 -17.842241 -0.028839818 0.008687553 -0.0025634216 -0.092643586 -17.842241 0 1391200 -17.842241 -17.842241 -0.048073726 -0.040778809 -0.041575222 -0.061867146 -17.842241 0 1391300 -17.842241 -17.842241 0.014082428 0.044309724 0.012520782 -0.014583222 -17.842241 0 1391400 -17.842241 -17.842241 -0.018198331 -0.023604423 -0.022595444 -0.0083951258 -17.842241 0 1391500 -17.842241 -17.842241 0.00025036013 0.0028093648 -0.00056865739 -0.001489627 -17.842241 0 1391600 -17.842241 -17.842241 0.00012616203 0.00026560185 -0.00019845145 0.00031133569 -17.842241 0 1391694 -17.842241 -17.842241 6.0151814e-05 -2.0419473e-05 8.8724254e-06 0.00019200249 -17.842241 0 Loop time of 2.21983 on 1 procs for 1072 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 = -17.8415960666 -17.8422413907 -17.8422413907 Force two-norm initial, final = 0.125816 8.41177e-07 Force max component initial, final = 0.120802 8.16079e-07 Final line search alpha, max atom move = 1 8.16079e-07 Iterations, force evaluations = 1072 2143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0858 | 2.0858 | 2.0858 | 0.0 | 93.96 Neigh | 0.020157 | 0.020157 | 0.020157 | 0.0 | 0.91 Comm | 0.027197 | 0.027197 | 0.027197 | 0.0 | 1.23 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.0011017 | 0.0011017 | 0.0011017 | 0.0 | 0.05 Other | | 0.08541 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1391694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391694 -17.850192 -17.850192 -9.7966183 3.6452091 -5.1561562 -27.878908 -17.850192 0 1391700 -17.850603 -17.850603 -7.201089 -6.1483489 -8.0868943 -7.3680237 -17.850603 0 1391800 -17.850816 -17.850816 -0.14054792 -0.13820622 0.25824385 -0.54168139 -17.850816 0 1391900 -17.850817 -17.850817 0.081406365 0.16085751 0.17389187 -0.090530284 -17.850817 0 1392000 -17.850817 -17.850817 0.022894702 0.09069121 0.098111039 -0.12011814 -17.850817 0 1392100 -17.850817 -17.850817 0.031775003 0.036255229 0.023147055 0.035922724 -17.850817 0 1392200 -17.850817 -17.850817 -0.00067061329 -0.00043298832 -0.00082286184 -0.0007559897 -17.850817 0 1392292 -17.850817 -17.850817 -7.4498517e-05 -0.00013155169 -2.9634224e-05 -6.230964e-05 -17.850817 0 Loop time of 1.30617 on 1 procs for 598 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 = -17.8501916852 -17.8508173379 -17.8508173379 Force two-norm initial, final = 0.123456 6.57676e-07 Force max component initial, final = 0.118446 5.5864e-07 Final line search alpha, max atom move = 1 5.5864e-07 Iterations, force evaluations = 598 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.217 | 1.217 | 1.217 | 0.0 | 93.18 Neigh | 0.021959 | 0.021959 | 0.021959 | 0.0 | 1.68 Comm | 0.016487 | 0.016487 | 0.016487 | 0.0 | 1.26 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.05 Other | | 0.04998 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1392292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392292 -17.857618 -17.857618 -7.9453464 4.7773613 -5.2251108 -23.38829 -17.857618 0 1392300 -17.857913 -17.857913 0.7748817 0.48479033 0.13414441 1.7057103 -17.857913 0 1392400 -17.858061 -17.858061 0.0830328 0.072641762 0.056209038 0.1202476 -17.858061 0 1392500 -17.858062 -17.858062 0.0058813563 0.12286193 -0.00070033687 -0.10451752 -17.858062 0 1392600 -17.858062 -17.858062 0.0067847241 0.010743309 0.0066945586 0.0029163049 -17.858062 0 1392700 -17.858062 -17.858062 0.0027869771 0.0028001687 0.00088000304 0.0046807596 -17.858062 0 1392800 -17.858062 -17.858062 0.0032594384 0.0036399763 0.004519611 0.0016187279 -17.858062 0 1392900 -17.858062 -17.858062 0.0015653256 0.0032945951 0.0013822646 1.9117018e-05 -17.858062 0 1392957 -17.858062 -17.858062 0.00010271616 -0.00013839922 -0.00029598077 0.00074252848 -17.858062 0 Loop time of 1.36904 on 1 procs for 665 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 = -17.8576183832 -17.8580622107 -17.8580622107 Force two-norm initial, final = 0.105476 3.4645e-06 Force max component initial, final = 0.0993328 3.15382e-06 Final line search alpha, max atom move = 1 3.15382e-06 Iterations, force evaluations = 665 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2826 | 1.2826 | 1.2826 | 0.0 | 93.69 Neigh | 0.015573 | 0.015573 | 0.015573 | 0.0 | 1.14 Comm | 0.017053 | 0.017053 | 0.017053 | 0.0 | 1.25 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00072503 | 0.00072503 | 0.00072503 | 0.0 | 0.05 Other | | 0.05295 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 38 Dangerous builds = 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 : 1392957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392957 -17.862201 -17.862201 -4.7782604 4.7408674 -4.8006642 -14.274985 -17.862201 0 1393000 -17.862354 -17.862354 0.40601613 0.72451336 0.39169979 0.10183524 -17.862354 0 1393100 -17.862361 -17.862361 -0.36358699 -0.032624956 -0.22110855 -0.83702746 -17.862361 0 1393200 -17.862365 -17.862365 -0.062117649 -0.2623932 0.16754113 -0.091500872 -17.862365 0 1393300 -17.862366 -17.862366 0.13557041 0.020286279 0.10581267 0.2806123 -17.862366 0 1393400 -17.862366 -17.862366 -0.050788671 -0.067332994 -0.044719566 -0.040313453 -17.862366 0 1393500 -17.862366 -17.862366 0.00074812284 0.052215449 -0.014455659 -0.035515422 -17.862366 0 1393600 -17.862367 -17.862367 -0.003999288 0.00096619191 -0.0016561509 -0.011307905 -17.862367 0 1393700 -17.862367 -17.862367 0.0083569678 0.012020302 0.011473485 0.0015771163 -17.862367 0 1393800 -17.862367 -17.862367 -0.0047215617 -0.0022736929 -0.0078806886 -0.0040103037 -17.862367 0 1393900 -17.862367 -17.862367 0.0044319529 0.0035112443 0.0040302493 0.0057543652 -17.862367 0 1394000 -17.862367 -17.862367 -0.0024178282 -0.0036764606 0.00020627982 -0.003783304 -17.862367 0 1394100 -17.862367 -17.862367 3.4541231e-05 0.00032995731 0.00054086902 -0.00076720263 -17.862367 0 1394195 -17.862367 -17.862367 8.2211399e-06 3.193281e-05 1.4775284e-05 -2.2044674e-05 -17.862367 0 Loop time of 2.56766 on 1 procs for 1238 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 = -17.8622012205 -17.8623666294 -17.8623666294 Force two-norm initial, final = 0.0680366 2.03605e-07 Force max component initial, final = 0.060611 1.35543e-07 Final line search alpha, max atom move = 1 1.35543e-07 Iterations, force evaluations = 1238 2472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4277 | 2.4277 | 2.4277 | 0.0 | 94.55 Neigh | 0.0098553 | 0.0098553 | 0.0098553 | 0.0 | 0.38 Comm | 0.030746 | 0.030746 | 0.030746 | 0.0 | 1.20 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.01 Modify | 0.0012302 | 0.0012302 | 0.0012302 | 0.0 | 0.05 Other | | 0.0979 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1394195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394195 -17.862442 -17.862442 0.019877463 4.5356996 -4.0245511 -0.45151608 -17.862442 0 1394200 -17.862443 -17.862443 0.085882814 0.064154981 0.13755469 0.055938776 -17.862443 0 1394300 -17.862444 -17.862444 -0.012272469 -0.029532444 -0.0095933964 0.0023084337 -17.862444 0 1394400 -17.862444 -17.862444 -0.0027543418 -0.0061234958 -0.0082610687 0.0061215389 -17.862444 0 1394500 -17.862444 -17.862444 -0.00021047759 -1.6384161e-05 -0.0011768051 0.00056175646 -17.862444 0 1394600 -17.862444 -17.862444 -1.1271406e-05 -4.7204357e-05 -1.65664e-05 2.995654e-05 -17.862444 0 1394700 -17.862444 -17.862444 1.812127e-05 1.7168305e-05 5.0877916e-05 -1.3682413e-05 -17.862444 0 1394800 -17.862444 -17.862444 -3.7721962e-06 -8.2305419e-06 -3.5233274e-06 4.3728068e-07 -17.862444 0 1394823 -17.862444 -17.862444 -2.9357828e-06 -7.7857727e-06 -1.8802264e-06 8.5865073e-07 -17.862444 0 Loop time of 1.31735 on 1 procs for 628 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 = -17.8624416283 -17.8624435433 -17.8624435433 Force two-norm initial, final = 0.0258163 3.52786e-08 Force max component initial, final = 0.0192554 3.30496e-08 Final line search alpha, max atom move = 1 3.30496e-08 Iterations, force evaluations = 628 1253 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2514 | 1.2514 | 1.2514 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01507 | 0.01507 | 0.01507 | 0.0 | 1.14 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.05 Other | | 0.05013 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394823 -17.85768 -17.85768 4.5633422 2.3037172 -3.4992319 14.885541 -17.85768 0 1394900 -17.857852 -17.857852 -0.97391369 -0.6782486 -1.4040129 -0.83947962 -17.857852 0 1395000 -17.857853 -17.857853 0.0097433209 0.13535227 -0.12133182 0.015209516 -17.857853 0 1395100 -17.857853 -17.857853 -0.0059308475 -0.0088893282 -0.023494017 0.014590803 -17.857853 0 1395200 -17.857853 -17.857853 -0.0012895099 0.0031984322 0.001203673 -0.008270635 -17.857853 0 1395268 -17.857853 -17.857853 0.0001138584 0.00022521613 -2.6707392e-05 0.00014306644 -17.857853 0 Loop time of 0.912158 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 = -17.8576801014 -17.8578529466 -17.8578529466 Force two-norm initial, final = 0.0668851 1.14877e-06 Force max component initial, final = 0.0631934 9.56246e-07 Final line search alpha, max atom move = 1 9.56246e-07 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85624 | 0.85624 | 0.85624 | 0.0 | 93.87 Neigh | 0.0090318 | 0.0090318 | 0.0090318 | 0.0 | 0.99 Comm | 0.011405 | 0.011405 | 0.011405 | 0.0 | 1.25 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.05 Other | | 0.03498 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1395268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395268 -17.84864 -17.84864 10.872454 2.0593389 -0.79885121 31.356875 -17.84864 0 1395300 -17.849251 -17.849251 4.6271949 3.8483208 6.2284719 3.8047919 -17.849251 0 1395400 -17.849312 -17.849312 -0.3107034 -0.0022914785 -0.54093424 -0.38888447 -17.849312 0 1395500 -17.849314 -17.849314 0.027048934 -0.028919948 0.028672228 0.081394523 -17.849314 0 1395600 -17.849314 -17.849314 -0.027412864 -0.010540438 -0.047489933 -0.024208221 -17.849314 0 1395700 -17.849314 -17.849314 0.0014838588 0.0048367448 -0.006024423 0.0056392545 -17.849314 0 1395800 -17.849314 -17.849314 0.0090540948 0.013391734 0.0049295693 0.0088409814 -17.849314 0 1395900 -17.849314 -17.849314 3.0930275e-05 0.00016935286 3.7852172e-05 -0.00011441421 -17.849314 0 1395926 -17.849314 -17.849314 3.5535582e-05 -0.00033083266 0.00083753821 -0.0004000988 -17.849314 0 Loop time of 1.34485 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 = -17.8486399864 -17.8493143847 -17.8493143847 Force two-norm initial, final = 0.135876 4.198e-06 Force max component initial, final = 0.133138 3.55725e-06 Final line search alpha, max atom move = 1 3.55725e-06 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2565 | 1.2565 | 1.2565 | 0.0 | 93.43 Neigh | 0.019056 | 0.019056 | 0.019056 | 0.0 | 1.42 Comm | 0.016638 | 0.016638 | 0.016638 | 0.0 | 1.24 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.05 Other | | 0.05189 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 46 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1395926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395926 -17.837236 -17.837236 15.412604 1.4568444 1.7404237 43.040545 -17.837236 0 1396000 -17.838393 -17.838393 -0.74641732 -2.5855253 1.5760831 -1.2298097 -17.838393 0 1396100 -17.838413 -17.838413 -0.22241231 -0.070462565 -0.11102056 -0.48575379 -17.838413 0 1396200 -17.838417 -17.838417 -0.047589749 -0.11743899 -0.11930539 0.093975136 -17.838417 0 1396300 -17.838419 -17.838419 0.0024039572 0.0069346273 -0.0033915025 0.0036687467 -17.838419 0 1396400 -17.838419 -17.838419 -0.032752944 -0.03541782 -0.05603076 -0.0068102519 -17.838419 0 1396500 -17.838419 -17.838419 -0.00038964572 -0.0044532836 0.0045555509 -0.0012712045 -17.838419 0 1396554 -17.838419 -17.838419 0.00041597975 -8.667075e-05 0.0010430001 0.00029160993 -17.838419 0 Loop time of 1.30631 on 1 procs for 628 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 = -17.8372361785 -17.838419197 -17.838419197 Force two-norm initial, final = 0.186185 5.19281e-06 Force max component initial, final = 0.182805 4.43174e-06 Final line search alpha, max atom move = 1 4.43174e-06 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2173 | 1.2173 | 1.2173 | 0.0 | 93.18 Neigh | 0.022651 | 0.022651 | 0.022651 | 0.0 | 1.73 Comm | 0.016373 | 0.016373 | 0.016373 | 0.0 | 1.25 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.0493 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 1396554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396554 -17.825314 -17.825314 15.632849 -0.84230673 1.2149117 46.525943 -17.825314 0 1396600 -17.826615 -17.826615 0.043371335 0.084345707 -1.0078686 1.0536369 -17.826615 0 1396700 -17.826682 -17.826682 -0.19030862 -0.18545854 -0.14017246 -0.24529485 -17.826682 0 1396800 -17.826683 -17.826683 -0.067455667 0.020471374 -0.011686464 -0.21115191 -17.826683 0 1396900 -17.826683 -17.826683 -0.0073836613 0.044724656 -0.038946317 -0.027929323 -17.826683 0 1397000 -17.826683 -17.826683 -0.024191646 -0.019375267 -0.017539678 -0.035659994 -17.826683 0 1397100 -17.826683 -17.826683 -8.0802359e-05 -0.00074483857 -0.0025301944 0.0030326259 -17.826683 0 1397200 -17.826683 -17.826683 0.00070652584 0.0010245938 0.00053008068 0.00056490303 -17.826683 0 1397300 -17.826683 -17.826683 0.00015423038 0.00019723881 0.000108765 0.00015668731 -17.826683 0 1397400 -17.826683 -17.826683 -2.0917768e-06 -2.3744731e-06 -1.89302e-06 -2.0078374e-06 -17.826683 0 1397500 -17.826683 -17.826683 -1.0994952e-08 1.3049785e-06 -2.2160776e-07 -1.1163556e-06 -17.826683 0 1397600 -17.826683 -17.826683 4.5650146e-09 -1.4564909e-09 4.9977492e-09 1.0153785e-08 -17.826683 0 1397700 -17.826683 -17.826683 -8.1057528e-09 -3.9086258e-09 -7.0393382e-09 -1.3369294e-08 -17.826683 0 1397772 -17.826683 -17.826683 -3.3194238e-10 -9.8997691e-10 -4.6991252e-11 4.1141022e-11 -17.826683 0 Loop time of 2.52699 on 1 procs for 1218 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 = -17.8253137106 -17.8266829814 -17.8266829814 Force two-norm initial, final = 0.201212 5.0912e-12 Force max component initial, final = 0.197701 4.20925e-12 Final line search alpha, max atom move = 1 4.20925e-12 Iterations, force evaluations = 1218 2431 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.372 | 2.372 | 2.372 | 0.0 | 93.87 Neigh | 0.024053 | 0.024053 | 0.024053 | 0.0 | 0.95 Comm | 0.031822 | 0.031822 | 0.031822 | 0.0 | 1.26 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.01 Modify | 0.0011694 | 0.0011694 | 0.0011694 | 0.0 | 0.05 Other | | 0.09772 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 1397772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397772 -17.813882 -17.813882 16.191826 -0.5168107 2.1883305 46.903957 -17.813882 0 1397800 -17.815099 -17.815099 -6.7309539 -6.1629785 -1.0900649 -12.939818 -17.815099 0 1397900 -17.815246 -17.815246 0.3627653 -0.35649128 1.2768281 0.1679591 -17.815246 0 1398000 -17.815246 -17.815246 -0.089702078 -0.10119322 -0.044295607 -0.12361741 -17.815246 0 1398100 -17.815247 -17.815247 -0.00022830501 0.0020694084 0.00037993876 -0.0031342622 -17.815247 0 1398200 -17.815247 -17.815247 -0.0015505269 0.0034765517 -0.0034753451 -0.0046527873 -17.815247 0 1398300 -17.815247 -17.815247 -0.0022807826 -0.0057316782 -0.001744196 0.00063352649 -17.815247 0 1398400 -17.815247 -17.815247 0.0026950617 0.0035048721 0.0026669864 0.0019133265 -17.815247 0 1398500 -17.815247 -17.815247 -0.0005968959 -0.00018631678 -0.00053885831 -0.0010655126 -17.815247 0 1398600 -17.815247 -17.815247 4.0298703e-05 5.8139833e-06 -0.00027070305 0.00038578517 -17.815247 0 1398700 -17.815247 -17.815247 7.4333658e-05 0.00013655212 6.0856356e-05 2.5592498e-05 -17.815247 0 1398768 -17.815247 -17.815247 -1.1529902e-06 1.3576184e-06 -5.8309429e-07 -4.2334946e-06 -17.815247 0 Loop time of 2.02103 on 1 procs for 996 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 = -17.8138824516 -17.8152465419 -17.8152465419 Force two-norm initial, final = 0.202975 2.10936e-08 Force max component initial, final = 0.199405 1.79976e-08 Final line search alpha, max atom move = 1 1.79976e-08 Iterations, force evaluations = 996 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8898 | 1.8898 | 1.8898 | 0.0 | 93.51 Neigh | 0.025294 | 0.025294 | 0.025294 | 0.0 | 1.25 Comm | 0.026374 | 0.026374 | 0.026374 | 0.0 | 1.30 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.01 Modify | 0.0009377 | 0.0009377 | 0.0009377 | 0.0 | 0.05 Other | | 0.07841 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 67 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 : 1398768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398768 -17.803629 -17.803629 14.22249 -2.4748843 1.6020581 43.540297 -17.803629 0 1398800 -17.804675 -17.804675 -1.1303548 -1.8863302 -1.8740565 0.36932218 -17.804675 0 1398900 -17.804792 -17.804792 0.58701692 0.72513083 1.0363296 -0.00040965266 -17.804792 0 1399000 -17.804795 -17.804795 -0.2315888 -0.37270878 -0.26062282 -0.061434813 -17.804795 0 1399100 -17.804795 -17.804795 0.067197344 0.1013089 0.092643349 0.007639777 -17.804795 0 1399200 -17.804796 -17.804796 0.036491047 0.0035746878 0.031392196 0.074506257 -17.804796 0 1399300 -17.804796 -17.804796 0.0090214164 0.040556523 -0.0026484506 -0.010843823 -17.804796 0 1399400 -17.804796 -17.804796 -0.0076799873 -0.0080050255 -0.0023053042 -0.012729632 -17.804796 0 1399500 -17.804796 -17.804796 1.2830127e-06 0.0018745423 -0.0020873306 0.00021663737 -17.804796 0 1399600 -17.804796 -17.804796 -0.0011833038 -0.0037830255 -0.0017768164 0.0020099306 -17.804796 0 1399700 -17.804796 -17.804796 -0.0006406014 -0.00098384138 -0.00029744848 -0.00064051434 -17.804796 0 1399782 -17.804796 -17.804796 -0.00016140194 -0.00021817922 -0.00022045875 -4.5567842e-05 -17.804796 0 Loop time of 2.14587 on 1 procs for 1014 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 = -17.8036289723 -17.8047957422 -17.8047957422 Force two-norm initial, final = 0.188638 1.34304e-06 Force max component initial, final = 0.185202 9.38134e-07 Final line search alpha, max atom move = 1 9.38134e-07 Iterations, force evaluations = 1014 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0145 | 2.0145 | 2.0145 | 0.0 | 93.88 Neigh | 0.020717 | 0.020717 | 0.020717 | 0.0 | 0.97 Comm | 0.026279 | 0.026279 | 0.026279 | 0.0 | 1.22 Output | 0.00018334 | 0.00018334 | 0.00018334 | 0.0 | 0.01 Modify | 0.0010462 | 0.0010462 | 0.0010462 | 0.0 | 0.05 Other | | 0.0831 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1399782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399782 -17.794766 -17.794766 12.866408 -2.9060856 1.8410752 39.664235 -17.794766 0 1399800 -17.795564 -17.795564 -1.813663 -1.8080918 -1.2102199 -2.4226771 -17.795564 0 1399900 -17.795709 -17.795709 0.068873054 -0.38945491 0.46772317 0.12835091 -17.795709 0 1400000 -17.79571 -17.79571 0.1376005 0.14010744 -0.049758525 0.32245259 -17.79571 0 1400100 -17.79571 -17.79571 -0.025003608 0.014520883 -0.053330726 -0.036200983 -17.79571 0 1400200 -17.79571 -17.79571 0.010372501 0.0052725282 0.02738173 -0.001536754 -17.79571 0 1400289 -17.795711 -17.795711 0.00018549776 0.00015289623 0.00011334576 0.00029025128 -17.795711 0 Loop time of 1.07157 on 1 procs for 507 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 = -17.7947655519 -17.7957105072 -17.7957105072 Force two-norm initial, final = 0.171998 2.0681e-06 Force max component initial, final = 0.168795 1.23517e-06 Final line search alpha, max atom move = 1 1.23517e-06 Iterations, force evaluations = 507 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99421 | 0.99421 | 0.99421 | 0.0 | 92.78 Neigh | 0.022775 | 0.022775 | 0.022775 | 0.0 | 2.13 Comm | 0.013901 | 0.013901 | 0.013901 | 0.0 | 1.30 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.05 Other | | 0.04008 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 53 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 : 1400289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400289 -17.787356 -17.787356 10.549416 -2.6413235 1.2679363 33.021634 -17.787356 0 1400300 -17.787859 -17.787859 -14.543744 -21.373023 -20.881222 -1.3769876 -17.787859 0 1400400 -17.788026 -17.788026 -0.26471516 -0.97099696 0.10483579 0.072015696 -17.788026 0 1400500 -17.788029 -17.788029 -0.093163514 -0.14270868 0.096252612 -0.23303447 -17.788029 0 1400600 -17.788031 -17.788031 -0.064464949 -0.088498741 -0.44724188 0.34234578 -17.788031 0 1400700 -17.788032 -17.788032 -0.020061573 -0.037108159 0.037816448 -0.060893008 -17.788032 0 1400800 -17.788032 -17.788032 -0.023183477 -0.032276288 -0.011705275 -0.025568869 -17.788032 0 1400900 -17.788032 -17.788032 -0.0093134809 -0.013692203 -0.025655665 0.011407425 -17.788032 0 1401000 -17.788032 -17.788032 0.03182669 0.060192199 -0.014765045 0.050052917 -17.788032 0 1401100 -17.788032 -17.788032 0.0024474801 0.0022259498 0.0049179143 0.00019857628 -17.788032 0 1401200 -17.788032 -17.788032 0.001738315 0.0039870706 -1.697136e-05 0.001244846 -17.788032 0 1401300 -17.788032 -17.788032 0.00048471884 0.00010319355 0.0010721544 0.00027880856 -17.788032 0 1401400 -17.788032 -17.788032 9.3676149e-05 8.8000481e-05 0.00012190744 7.1120527e-05 -17.788032 0 1401415 -17.788032 -17.788032 9.2588731e-06 6.567365e-06 8.5744941e-06 1.263476e-05 -17.788032 0 Loop time of 2.31332 on 1 procs for 1126 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 = -17.7873556556 -17.7880323678 -17.7880323678 Force two-norm initial, final = 0.14332 7.6028e-08 Force max component initial, final = 0.14059 5.37922e-08 Final line search alpha, max atom move = 1 5.37922e-08 Iterations, force evaluations = 1126 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1837 | 2.1837 | 2.1837 | 0.0 | 94.40 Neigh | 0.011919 | 0.011919 | 0.011919 | 0.0 | 0.52 Comm | 0.027402 | 0.027402 | 0.027402 | 0.0 | 1.18 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.01 Modify | 0.0011549 | 0.0011549 | 0.0011549 | 0.0 | 0.05 Other | | 0.08886 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1401415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401415 -17.781303 -17.781303 8.5878012 -2.3676437 1.0500145 27.081033 -17.781303 0 1401500 -17.781744 -17.781744 -0.71883514 -1.1305648 -0.96693749 -0.059003133 -17.781744 0 1401600 -17.78176 -17.78176 0.31628555 -0.02038231 0.51329202 0.45594693 -17.78176 0 1401700 -17.781762 -17.781762 -0.017381725 0.066090366 0.092020777 -0.21025632 -17.781762 0 1401800 -17.781762 -17.781762 -0.038313975 0.021313245 -0.14483243 0.0085772605 -17.781762 0 1401900 -17.781762 -17.781762 0.00099102088 0.0046733986 -0.0040817727 0.0023814368 -17.781762 0 1402000 -17.781762 -17.781762 -0.0035432261 -0.0067468949 -0.00091986172 -0.0029629215 -17.781762 0 1402100 -17.781762 -17.781762 0.00037255437 -0.00033156814 0.0021807426 -0.00073151133 -17.781762 0 1402109 -17.781762 -17.781762 0.0011442153 0.001421975 0.0008120883 0.0011985826 -17.781762 0 Loop time of 1.46265 on 1 procs for 694 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 = -17.7813028056 -17.7817622013 -17.7817622013 Force two-norm initial, final = 0.117618 9.0909e-06 Force max component initial, final = 0.115342 6.05858e-06 Final line search alpha, max atom move = 1 6.05858e-06 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3679 | 1.3679 | 1.3679 | 0.0 | 93.52 Neigh | 0.01977 | 0.01977 | 0.01977 | 0.0 | 1.35 Comm | 0.01797 | 0.01797 | 0.01797 | 0.0 | 1.23 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.05 Other | | 0.05618 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1402109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402109 -17.776642 -17.776642 5.8820283 -2.5681637 0.2878621 19.926386 -17.776642 0 1402200 -17.776902 -17.776902 0.23133904 0.62037134 0.25148468 -0.1778389 -17.776902 0 1402300 -17.776905 -17.776905 0.1911701 0.2572 0.11869584 0.19761447 -17.776905 0 1402400 -17.776906 -17.776906 0.064635898 -0.069228146 0.11988063 0.14325521 -17.776906 0 1402500 -17.776907 -17.776907 -0.090504229 -0.052993556 -0.19004044 -0.028478692 -17.776907 0 1402600 -17.776907 -17.776907 -0.0023148553 0.0066408213 0.018692299 -0.032277686 -17.776907 0 1402700 -17.776907 -17.776907 0.034723262 0.03757553 0.0098231277 0.056771127 -17.776907 0 1402800 -17.776907 -17.776907 -0.013006197 -0.018734477 -0.0089063688 -0.011377744 -17.776907 0 1402900 -17.776907 -17.776907 0.0002277885 0.0019167036 -0.0030948509 0.0018615127 -17.776907 0 1403000 -17.776907 -17.776907 0.0019005781 0.0043339782 -0.0034407801 0.0048085361 -17.776907 0 1403100 -17.776907 -17.776907 0.00092056457 0.001091682 0.00026379592 0.0014062158 -17.776907 0 1403178 -17.776907 -17.776907 1.856322e-06 -1.2414591e-05 3.5296497e-07 1.7630592e-05 -17.776907 0 Loop time of 2.19326 on 1 procs for 1069 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7766420644 -17.7769073532 -17.7769073532 Force two-norm initial, final = 0.0869788 3.69194e-07 Force max component initial, final = 0.084897 7.51148e-08 Final line search alpha, max atom move = 0.5 3.75574e-08 Iterations, force evaluations = 1069 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0723 | 2.0723 | 2.0723 | 0.0 | 94.49 Neigh | 0.010389 | 0.010389 | 0.010389 | 0.0 | 0.47 Comm | 0.025865 | 0.025865 | 0.025865 | 0.0 | 1.18 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.05 Other | | 0.0834 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1403178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403178 -17.773276 -17.773276 4.7580118 -1.470263 0.5608528 15.183446 -17.773276 0 1403200 -17.773405 -17.773405 -1.9401909 -1.5810109 -3.6126617 -0.62689996 -17.773405 0 1403300 -17.773422 -17.773422 -0.036674846 -0.21485623 0.09244669 0.012385003 -17.773422 0 1403400 -17.773423 -17.773423 0.070432155 0.012382428 0.079723675 0.11919036 -17.773423 0 1403500 -17.773424 -17.773424 -0.090504242 -0.041253278 -0.17182705 -0.058432393 -17.773424 0 1403600 -17.773424 -17.773424 0.00074285635 0.0012866692 0.0019688395 -0.0010269396 -17.773424 0 1403700 -17.773424 -17.773424 0.0016668107 0.00096006653 0.0021272707 0.0019130948 -17.773424 0 1403800 -17.773424 -17.773424 3.2093449e-05 0.00013716936 -0.00023384681 0.0001929578 -17.773424 0 1403884 -17.773424 -17.773424 -8.5633364e-08 -1.3644308e-08 -2.3991746e-07 -3.3383269e-09 -17.773424 0 Loop time of 1.4568 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7732756117 -17.7734238925 -17.7734238925 Force two-norm initial, final = 0.066008 8.28746e-08 Force max component initial, final = 0.0647046 2.66726e-08 Final line search alpha, max atom move = 0.5 1.33363e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3757 | 1.3757 | 1.3757 | 0.0 | 94.43 Neigh | 0.008141 | 0.008141 | 0.008141 | 0.0 | 0.56 Comm | 0.017187 | 0.017187 | 0.017187 | 0.0 | 1.18 Output | 0.00012827 | 0.00012827 | 0.00012827 | 0.0 | 0.01 Modify | 0.0007019 | 0.0007019 | 0.0007019 | 0.0 | 0.05 Other | | 0.05499 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1403884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403884 -17.771191 -17.771191 2.9472056 -0.9254655 0.33593764 9.4311448 -17.771191 0 1403900 -17.77124 -17.77124 -0.33773028 -0.29668308 -0.42891891 -0.28758886 -17.77124 0 1404000 -17.771249 -17.771249 0.022818222 0.049617565 0.0059874699 0.01284963 -17.771249 0 1404100 -17.771249 -17.771249 -0.016088808 -0.0079442992 -0.0025097325 -0.037812394 -17.771249 0 1404200 -17.771249 -17.771249 0.0075233661 0.024664796 -0.014892974 0.012798276 -17.771249 0 1404300 -17.771249 -17.771249 -0.00019191281 -6.2148755e-05 -0.00014811818 -0.00036547148 -17.771249 0 1404400 -17.771249 -17.771249 -3.5229701e-05 -1.5943023e-05 0.00012832192 -0.000218068 -17.771249 0 1404444 -17.771249 -17.771249 -0.00016306031 -4.2389565e-05 -0.00053200367 8.5212316e-05 -17.771249 0 Loop time of 1.15993 on 1 procs for 560 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 = -17.771191282 -17.7712494218 -17.7712494218 Force two-norm initial, final = 0.0410064 2.3178e-06 Force max component initial, final = 0.0401986 2.26782e-06 Final line search alpha, max atom move = 1 2.26782e-06 Iterations, force evaluations = 560 1119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0957 | 1.0957 | 1.0957 | 0.0 | 94.46 Neigh | 0.0039332 | 0.0039332 | 0.0039332 | 0.0 | 0.34 Comm | 0.013666 | 0.013666 | 0.013666 | 0.0 | 1.18 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.05 Other | | 0.04602 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1404444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1404444 -17.770346 -17.770346 1.2008076 -0.36281583 0.11813236 3.8471061 -17.770346 0 1404500 -17.770355 -17.770355 -0.094733346 -0.32629118 0.16778502 -0.12569388 -17.770355 0 1404600 -17.770355 -17.770355 -0.11467864 -0.17729799 -0.13432603 -0.032411915 -17.770355 0 1404700 -17.770356 -17.770356 0.0049821439 0.069109222 -0.050397845 -0.0037649456 -17.770356 0 1404800 -17.770356 -17.770356 -0.035182202 0.18430537 -0.19566259 -0.094189388 -17.770356 0 1404900 -17.770356 -17.770356 -0.00053676762 -0.00060821262 0.0003500379 -0.0013521282 -17.770356 0 1405000 -17.770356 -17.770356 2.6990377e-06 3.141555e-05 2.1351437e-05 -4.4669873e-05 -17.770356 0 1405054 -17.770356 -17.770356 4.4471198e-05 8.7517983e-05 -2.9776835e-06 4.8873293e-05 -17.770356 0 Loop time of 1.29253 on 1 procs for 610 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 = -17.7703458853 -17.7703557354 -17.7703557354 Force two-norm initial, final = 0.0167197 4.34014e-07 Force max component initial, final = 0.0163996 3.73094e-07 Final line search alpha, max atom move = 1 3.73094e-07 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2227 | 1.2227 | 1.2227 | 0.0 | 94.60 Neigh | 0.0026882 | 0.0026882 | 0.0026882 | 0.0 | 0.21 Comm | 0.016021 | 0.016021 | 0.016021 | 0.0 | 1.24 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00061655 | 0.00061655 | 0.00061655 | 0.0 | 0.05 Other | | 0.05038 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405054 -17.770729 -17.770729 -0.49143535 0.19475964 -0.091441155 -1.5776245 -17.770729 0 1405100 -17.77073 -17.77073 0.0093228589 0.0013874758 0.006725901 0.0198552 -17.77073 0 1405200 -17.77073 -17.77073 -0.0070001233 -0.014558978 -0.0098641171 0.0034227254 -17.77073 0 1405300 -17.77073 -17.77073 0.00028974024 0.0016231889 0.0042546176 -0.0050085858 -17.77073 0 1405392 -17.77073 -17.77073 5.3466177e-05 7.3927893e-05 0.00012173611 -3.5265472e-05 -17.77073 0 Loop time of 0.749524 on 1 procs for 338 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 = -17.7707286519 -17.7707303277 -17.7707303277 Force two-norm initial, final = 0.00688431 9.09391e-07 Force max component initial, final = 0.00672548 5.18957e-07 Final line search alpha, max atom move = 1 5.18957e-07 Iterations, force evaluations = 338 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71027 | 0.71027 | 0.71027 | 0.0 | 94.76 Neigh | 0.00099206 | 0.00099206 | 0.00099206 | 0.0 | 0.13 Comm | 0.0086391 | 0.0086391 | 0.0086391 | 0.0 | 1.15 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.05 Other | | 0.02921 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1405392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405392 -17.772346 -17.772346 -2.1426814 0.72725091 -0.29540953 -6.8598855 -17.772346 0 1405400 -17.772367 -17.772367 0.20082944 0.19043819 0.20519661 0.20685353 -17.772367 0 1405500 -17.772378 -17.772378 -0.091187452 -0.094838083 -0.025036809 -0.15368746 -17.772378 0 1405600 -17.772378 -17.772378 -0.062802412 -0.11861302 -0.07525087 0.0054566569 -17.772378 0 1405700 -17.772378 -17.772378 0.0020278309 -0.0011009623 0.00072346605 0.006460989 -17.772378 0 1405800 -17.772378 -17.772378 0.00081971887 0.00065611139 0.00069982551 0.0011032197 -17.772378 0 1405900 -17.772378 -17.772378 5.9955318e-05 -3.2674695e-05 3.1340518e-06 0.0002094066 -17.772378 0 1405948 -17.772378 -17.772378 -0.00027570811 -8.9776438e-05 -0.00020154523 -0.00053580265 -17.772378 0 Loop time of 1.12459 on 1 procs for 556 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 = -17.7723456594 -17.7723780472 -17.7723780472 Force two-norm initial, final = 0.0298583 2.47305e-06 Force max component initial, final = 0.0292434 2.2841e-06 Final line search alpha, max atom move = 1 2.2841e-06 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0634 | 1.0634 | 1.0634 | 0.0 | 94.56 Neigh | 0.0038908 | 0.0038908 | 0.0038908 | 0.0 | 0.35 Comm | 0.013984 | 0.013984 | 0.013984 | 0.0 | 1.24 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.05 Other | | 0.04264 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1405948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405948 -17.775219 -17.775219 -3.764383 1.2161649 -0.4947032 -12.014611 -17.775219 0 1406000 -17.775314 -17.775314 -0.053560399 -0.16239022 0.31924777 -0.31753874 -17.775314 0 1406100 -17.77532 -17.77532 -0.028004002 -0.2930897 0.11156466 0.09751304 -17.77532 0 1406200 -17.77532 -17.77532 -0.011033248 0.014168285 -0.069212518 0.021944489 -17.77532 0 1406300 -17.77532 -17.77532 -0.054427915 -0.12848902 0.0071703713 -0.041965094 -17.77532 0 1406400 -17.77532 -17.77532 -0.0058604391 0.0050865185 -0.010469946 -0.01219789 -17.77532 0 1406500 -17.77532 -17.77532 -0.0010535175 -0.0011216918 -0.0019085562 -0.00013030463 -17.77532 0 1406600 -17.77532 -17.77532 -0.0014637564 -0.0015418023 -0.0014954059 -0.0013540609 -17.77532 0 1406700 -17.77532 -17.77532 -0.00025191019 -0.0029026866 -0.00083955285 0.0029865089 -17.77532 0 1406800 -17.77532 -17.77532 -1.0824962e-05 -2.4318641e-06 -5.0351676e-06 -2.5007855e-05 -17.77532 0 1406803 -17.77532 -17.77532 5.421159e-05 7.6180188e-05 0.00013481573 -4.8361145e-05 -17.77532 0 Loop time of 1.70189 on 1 procs for 855 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 = -17.7752190446 -17.7753204157 -17.7753204157 Force two-norm initial, final = 0.052265 6.92342e-07 Force max component initial, final = 0.0512131 5.74578e-07 Final line search alpha, max atom move = 1 5.74578e-07 Iterations, force evaluations = 855 1709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6094 | 1.6094 | 1.6094 | 0.0 | 94.57 Neigh | 0.0044365 | 0.0044365 | 0.0044365 | 0.0 | 0.26 Comm | 0.021873 | 0.021873 | 0.021873 | 0.0 | 1.29 Output | 0.00016093 | 0.00016093 | 0.00016093 | 0.0 | 0.01 Modify | 0.0008297 | 0.0008297 | 0.0008297 | 0.0 | 0.05 Other | | 0.06517 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1406803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406803 -17.779384 -17.779384 -5.3627428 1.6426934 -0.68789394 -17.043028 -17.779384 0 1406900 -17.779591 -17.779591 0.018910454 0.012579298 0.018004506 0.026147556 -17.779591 0 1407000 -17.779592 -17.779592 0.007241987 -0.029766702 -0.0089728706 0.060465534 -17.779592 0 1407100 -17.779592 -17.779592 -0.040514013 -0.063833051 -0.063791019 0.006082031 -17.779592 0 1407200 -17.779592 -17.779592 2.6952551e-05 0.002466185 -0.0057094621 0.0033241348 -17.779592 0 1407300 -17.779592 -17.779592 -0.003817923 -0.0069273293 -0.0011930934 -0.0033333462 -17.779592 0 1407400 -17.779592 -17.779592 0.00047271894 0.001239274 0.0012351973 -0.0010563145 -17.779592 0 1407500 -17.779592 -17.779592 5.7408036e-07 2.764777e-05 -0.00014076514 0.00011483961 -17.779592 0 1407509 -17.779592 -17.779592 -6.895134e-08 -6.4765289e-08 -4.6142828e-09 -1.3747445e-07 -17.779592 0 Loop time of 1.45851 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7793840853 -17.7795923245 -17.7795923245 Force two-norm initial, final = 0.0740998 8.27627e-08 Force max component initial, final = 0.0726355 1.87474e-08 Final line search alpha, max atom move = 0.5 9.3737e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3734 | 1.3734 | 1.3734 | 0.0 | 94.16 Neigh | 0.010101 | 0.010101 | 0.010101 | 0.0 | 0.69 Comm | 0.018405 | 0.018405 | 0.018405 | 0.0 | 1.26 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.05 Other | | 0.05578 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1407509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407509 -17.784889 -17.784889 -6.1921399 2.9305022 -0.70341562 -20.803506 -17.784889 0 1407600 -17.785229 -17.785229 -0.016327342 -0.44420266 0.18475974 0.2104609 -17.785229 0 1407700 -17.785233 -17.785233 -0.11302753 -0.056779612 -0.18833529 -0.09396769 -17.785233 0 1407800 -17.785233 -17.785233 -0.061512883 0.06861582 -0.19159149 -0.061562984 -17.785233 0 1407900 -17.785234 -17.785234 -0.007945693 -0.15709693 0.053121866 0.080137981 -17.785234 0 1408000 -17.785235 -17.785235 -0.049703585 -0.037054058 0.00050537069 -0.11256207 -17.785235 0 1408100 -17.785235 -17.785235 0.010680314 0.0095690898 -0.018195374 0.040667225 -17.785235 0 1408200 -17.785235 -17.785235 -0.0042704949 -0.0046984662 0.00033309666 -0.0084461152 -17.785235 0 1408300 -17.785235 -17.785235 7.5854402e-06 -2.2828768e-05 0.0003920036 -0.00034641852 -17.785235 0 1408400 -17.785235 -17.785235 5.1687062e-05 -0.00036551493 1.9758156e-05 0.00050081796 -17.785235 0 1408496 -17.785235 -17.785235 1.8326605e-05 0.00012148183 9.6661034e-06 -7.6168114e-05 -17.785235 0 Loop time of 2.03304 on 1 procs for 987 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 = -17.7848886579 -17.7852347113 -17.7852347113 Force two-norm initial, final = 0.090986 7.18755e-07 Force max component initial, final = 0.088642 5.17455e-07 Final line search alpha, max atom move = 1 5.17455e-07 Iterations, force evaluations = 987 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.924 | 1.924 | 1.924 | 0.0 | 94.64 Neigh | 0.0053158 | 0.0053158 | 0.0053158 | 0.0 | 0.26 Comm | 0.025191 | 0.025191 | 0.025191 | 0.0 | 1.24 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.01 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.05 Other | | 0.07734 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 14 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1408496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408496 -17.791825 -17.791825 -7.7608068 3.1463386 -0.88305516 -25.545704 -17.791825 0 1408500 -17.79199 -17.79199 3.9530858 11.928335 25.791706 -25.860784 -17.79199 0 1408600 -17.792324 -17.792324 -0.18451802 0.39617229 -0.030659095 -0.91906725 -17.792324 0 1408700 -17.792331 -17.792331 -0.11828886 -0.19384789 0.15539473 -0.31641343 -17.792331 0 1408800 -17.792333 -17.792333 -0.2148773 -0.061712477 -0.11505853 -0.46786089 -17.792333 0 1408900 -17.792333 -17.792333 0.0017786959 -0.0046036226 0.0047945141 0.0051451963 -17.792333 0 1409000 -17.792333 -17.792333 0.0024606222 0.007651158 0.0016074449 -0.0018767365 -17.792333 0 1409100 -17.792333 -17.792333 0.0034570215 0.00065473397 0.004421181 0.0052951494 -17.792333 0 1409146 -17.792333 -17.792333 0.00011262625 -0.00015567916 0.0002870695 0.00020648841 -17.792333 0 Loop time of 1.35463 on 1 procs for 650 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 = -17.7918252914 -17.7923332682 -17.7923332682 Force two-norm initial, final = 0.111443 2.90597e-06 Force max component initial, final = 0.108816 1.22246e-06 Final line search alpha, max atom move = 1 1.22246e-06 Iterations, force evaluations = 650 1299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2663 | 1.2663 | 1.2663 | 0.0 | 93.48 Neigh | 0.018207 | 0.018207 | 0.018207 | 0.0 | 1.34 Comm | 0.018338 | 0.018338 | 0.018338 | 0.0 | 1.35 Output | 0.00013709 | 0.00013709 | 0.00013709 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.05 Other | | 0.05097 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 44 Dangerous builds = 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 : 1409146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409146 -17.800109 -17.800109 -9.9469273 2.2591852 -1.1915492 -30.908418 -17.800109 0 1409200 -17.800798 -17.800798 -0.18026488 0.29199037 0.29565423 -1.1284393 -17.800798 0 1409300 -17.80084 -17.80084 0.030352164 0.014861556 0.11749834 -0.041303405 -17.80084 0 1409400 -17.80084 -17.80084 0.043174503 0.12194668 -0.029458379 0.037035208 -17.80084 0 1409500 -17.80084 -17.80084 -0.00035413708 -0.00037880501 -0.00022729131 -0.00045631492 -17.80084 0 1409600 -17.80084 -17.80084 0.0064585745 0.0018845419 0.012873906 0.0046172758 -17.80084 0 1409700 -17.80084 -17.80084 0.0035790673 0.0067569773 0.00098377062 0.0029964539 -17.80084 0 1409800 -17.80084 -17.80084 -0.0002341674 0.0011495683 -0.0012549076 -0.00059716292 -17.80084 0 1409900 -17.80084 -17.80084 0.00017903296 0.00049046034 0.00044774828 -0.00040110975 -17.80084 0 1409945 -17.80084 -17.80084 -4.5211452e-05 7.818701e-06 1.9451676e-05 -0.00016290473 -17.80084 0 Loop time of 1.66836 on 1 procs for 799 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 = -17.8001088093 -17.8008404771 -17.8008404771 Force two-norm initial, final = 0.134086 7.37865e-07 Force max component initial, final = 0.131615 6.93697e-07 Final line search alpha, max atom move = 1 6.93697e-07 Iterations, force evaluations = 799 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5648 | 1.5648 | 1.5648 | 0.0 | 93.79 Neigh | 0.017695 | 0.017695 | 0.017695 | 0.0 | 1.06 Comm | 0.020632 | 0.020632 | 0.020632 | 0.0 | 1.24 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.01 Modify | 0.00082707 | 0.00082707 | 0.00082707 | 0.0 | 0.05 Other | | 0.06429 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 42 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1409945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409945 -17.809769 -17.809769 -11.644482 1.7216341 -1.0747718 -35.580308 -17.809769 0 1410000 -17.810699 -17.810699 -0.10713994 -0.23785925 -0.17944169 0.09588112 -17.810699 0 1410100 -17.810732 -17.810732 0.06306264 0.16899216 0.11304737 -0.0928516 -17.810732 0 1410200 -17.810732 -17.810732 0.0045082927 0.078494756 -0.082628426 0.017658548 -17.810732 0 1410300 -17.810732 -17.810732 0.0017140922 0.0017601299 0.0021327536 0.001249393 -17.810732 0 1410400 -17.810732 -17.810732 0.0011661306 5.5838859e-05 0.0014854454 0.0019571076 -17.810732 0 1410500 -17.810732 -17.810732 -0.0014683261 -0.0020044113 0.00051564712 -0.0029162142 -17.810732 0 1410600 -17.810732 -17.810732 -8.4176266e-05 -0.00042589385 -7.0001092e-05 0.00024336614 -17.810732 0 1410689 -17.810732 -17.810732 9.0950304e-06 4.8572418e-06 9.6074301e-06 1.2820419e-05 -17.810732 0 Loop time of 1.52524 on 1 procs for 744 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 = -17.8097687422 -17.8107318813 -17.8107318813 Force two-norm initial, final = 0.15397 1.22843e-07 Force max component initial, final = 0.151446 5.45711e-08 Final line search alpha, max atom move = 1 5.45711e-08 Iterations, force evaluations = 744 1485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.429 | 1.429 | 1.429 | 0.0 | 93.69 Neigh | 0.017748 | 0.017748 | 0.017748 | 0.0 | 1.16 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 1.26 Output | 0.00013614 | 0.00013614 | 0.00013614 | 0.0 | 0.01 Modify | 0.00071883 | 0.00071883 | 0.00071883 | 0.0 | 0.05 Other | | 0.05847 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 47 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410689 -17.820691 -17.820691 -12.723633 1.3623855 -1.892975 -37.64031 -17.820691 0 1410700 -17.821582 -17.821582 15.476793 19.205787 20.333785 6.8908062 -17.821582 0 1410800 -17.821817 -17.821817 0.089285983 0.070343149 0.11238292 0.085131881 -17.821817 0 1410900 -17.821828 -17.821828 0.0051753101 0.015646422 0.017119209 -0.0172397 -17.821828 0 1411000 -17.821828 -17.821828 0.00024458026 -0.0042093483 -0.010038827 0.014981916 -17.821828 0 1411100 -17.821828 -17.821828 0.0012171352 -0.0011020607 -0.0010794965 0.0058329629 -17.821828 0 1411171 -17.821828 -17.821828 -0.00069664672 -0.00069732902 -0.00052737224 -0.00086523891 -17.821828 0 Loop time of 0.99116 on 1 procs for 482 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8206906534 -17.8218284171 -17.8218284171 Force two-norm initial, final = 0.163022 5.41107e-06 Force max component initial, final = 0.160138 3.68117e-06 Final line search alpha, max atom move = 1 3.68117e-06 Iterations, force evaluations = 482 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90956 | 0.90956 | 0.90956 | 0.0 | 91.77 Neigh | 0.029529 | 0.029529 | 0.029529 | 0.0 | 2.98 Comm | 0.013801 | 0.013801 | 0.013801 | 0.0 | 1.39 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.05 Other | | 0.03772 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1411171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411171 -17.832448 -17.832448 -12.159058 2.1478179 -1.1001776 -37.524816 -17.832448 0 1411200 -17.8335 -17.8335 0.72414217 0.91727323 0.91868536 0.33646793 -17.8335 0 1411300 -17.83362 -17.83362 -0.21203229 -0.54640842 -0.7112424 0.62155396 -17.83362 0 1411400 -17.833623 -17.833623 -0.02964103 -0.047432825 -0.0039084146 -0.037581851 -17.833623 0 1411500 -17.833623 -17.833623 -0.027105652 -0.022425142 -0.014166061 -0.044725752 -17.833623 0 1411600 -17.833623 -17.833623 -0.00055696883 0.016247527 0.01434958 -0.032268013 -17.833623 0 1411700 -17.833623 -17.833623 -0.0028383487 0.0024552234 -0.011161321 0.00019105137 -17.833623 0 1411755 -17.833623 -17.833623 6.8338659e-05 4.266014e-05 8.3080844e-05 7.9274994e-05 -17.833623 0 Loop time of 1.18135 on 1 procs for 584 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 = -17.8324476976 -17.8336233301 -17.8336233301 Force two-norm initial, final = 0.162641 6.04315e-07 Force max component initial, final = 0.159564 3.53124e-07 Final line search alpha, max atom move = 1 3.53124e-07 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1019 | 1.1019 | 1.1019 | 0.0 | 93.27 Neigh | 0.018685 | 0.018685 | 0.018685 | 0.0 | 1.58 Comm | 0.01506 | 0.01506 | 0.01506 | 0.0 | 1.27 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.05 Other | | 0.04506 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411755 -17.84412 -17.84412 -12.538202 -0.0038521412 -0.67848474 -36.932269 -17.84412 0 1411800 -17.84518 -17.84518 -2.9915944 -4.6886801 -2.0595313 -2.2265716 -17.84518 0 1411900 -17.845241 -17.845241 0.014278032 0.031907297 0.0423111 -0.0313843 -17.845241 0 1412000 -17.845242 -17.845242 -0.00072714218 -0.034899282 -0.023929044 0.056646899 -17.845242 0 1412100 -17.845242 -17.845242 0.013229661 0.024946472 0.0056163286 0.0091261817 -17.845242 0 1412200 -17.845242 -17.845242 0.0045807013 0.0063333994 0.0040957001 0.0033130045 -17.845242 0 1412300 -17.845242 -17.845242 0.00019514799 0.00081826506 0.00034905896 -0.00058188005 -17.845242 0 1412355 -17.845242 -17.845242 -0.0008841507 -0.00090780228 -0.0016597473 -8.4902517e-05 -17.845242 0 Loop time of 1.23066 on 1 procs for 600 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 = -17.8441201697 -17.8452420276 -17.8452420276 Force two-norm initial, final = 0.159655 8.19345e-06 Force max component initial, final = 0.156966 7.05104e-06 Final line search alpha, max atom move = 1 7.05104e-06 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1487 | 1.1487 | 1.1487 | 0.0 | 93.34 Neigh | 0.019125 | 0.019125 | 0.019125 | 0.0 | 1.55 Comm | 0.015524 | 0.015524 | 0.015524 | 0.0 | 1.26 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00058365 | 0.00058365 | 0.00058365 | 0.0 | 0.05 Other | | 0.04659 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 1412355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412355 -17.854386 -17.854386 -10.789194 -1.3007801 0.18180381 -31.248605 -17.854386 0 1412400 -17.855127 -17.855127 0.99212949 -0.63280232 1.9832058 1.625985 -17.855127 0 1412500 -17.855184 -17.855184 -0.11131175 -0.21470198 -0.12493002 0.0056967596 -17.855184 0 1412600 -17.855185 -17.855185 -0.016648397 -0.13427467 0.062106535 0.022222946 -17.855185 0 1412700 -17.855185 -17.855185 0.02194855 0.037423251 -0.0033150028 0.031737401 -17.855185 0 1412800 -17.855185 -17.855185 0.0021112045 -0.0009391917 0.0055179548 0.0017548505 -17.855185 0 1412900 -17.855185 -17.855185 0.0033164314 0.0089218862 0.0042634768 -0.0032360689 -17.855185 0 1413000 -17.855185 -17.855185 3.0989316e-05 0.0003067847 -0.00017364874 -4.0168011e-05 -17.855185 0 1413063 -17.855185 -17.855185 -0.0011873052 -0.0011621702 -0.0011977038 -0.0012020417 -17.855185 0 Loop time of 1.5231 on 1 procs for 708 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 = -17.8543859288 -17.8551846031 -17.8551846031 Force two-norm initial, final = 0.135178 8.78739e-06 Force max component initial, final = 0.132746 5.10676e-06 Final line search alpha, max atom move = 1 5.10676e-06 Iterations, force evaluations = 708 1413 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.419 | 1.419 | 1.419 | 0.0 | 93.17 Neigh | 0.026394 | 0.026394 | 0.026394 | 0.0 | 1.73 Comm | 0.019191 | 0.019191 | 0.019191 | 0.0 | 1.26 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00073624 | 0.00073624 | 0.00073624 | 0.0 | 0.05 Other | | 0.05762 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 60 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1413063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413063 -17.861413 -17.861413 -6.9349229 -1.8144494 1.6315557 -20.621875 -17.861413 0 1413100 -17.861723 -17.861723 -3.7443649 -8.884513 -2.286172 -0.062409613 -17.861723 0 1413200 -17.86175 -17.86175 -0.12574512 0.11152008 -0.48780426 -0.00095117432 -17.86175 0 1413300 -17.861751 -17.861751 -0.22988105 -0.032017097 -0.31922934 -0.3383967 -17.861751 0 1413400 -17.861754 -17.861754 -0.033896048 -0.027105767 -0.040223786 -0.034358592 -17.861754 0 1413500 -17.861754 -17.861754 0.0056769684 0.013413295 0.0054243649 -0.0018067544 -17.861754 0 1413600 -17.861754 -17.861754 -0.0021474467 -0.0071028614 -0.0042597291 0.0049202503 -17.861754 0 1413700 -17.861754 -17.861754 -3.3070225e-05 -0.00012812669 0.00039024752 -0.00036133151 -17.861754 0 1413800 -17.861754 -17.861754 -4.6650491e-05 -0.00017053992 -3.0587467e-05 6.1175913e-05 -17.861754 0 Loop time of 1.55395 on 1 procs for 737 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.861412684 -17.8617541807 -17.8617541807 Force two-norm initial, final = 0.0897332 9.94408e-07 Force max component initial, final = 0.0875699 7.23989e-07 Final line search alpha, max atom move = 0.5 3.61995e-07 Iterations, force evaluations = 737 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4623 | 1.4623 | 1.4623 | 0.0 | 94.10 Neigh | 0.012934 | 0.012934 | 0.012934 | 0.0 | 0.83 Comm | 0.018765 | 0.018765 | 0.018765 | 0.0 | 1.21 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00078321 | 0.00078321 | 0.00078321 | 0.0 | 0.05 Other | | 0.05903 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1413800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413800 -17.863744 -17.863744 -2.34597 -3.9969103 3.1492184 -6.190218 -17.863744 0 1413900 -17.863774 -17.863774 -0.2707314 0.00017854802 -0.1491943 -0.66317845 -17.863774 0 1414000 -17.863775 -17.863775 0.045867739 0.15878427 -0.090268292 0.069087234 -17.863775 0 1414100 -17.863775 -17.863775 0.0046127613 -0.022465277 -0.015881657 0.052185218 -17.863775 0 1414200 -17.863775 -17.863775 0.00059247953 0.0044536278 -0.0078108802 0.005134691 -17.863775 0 1414300 -17.863775 -17.863775 0.012644728 0.012817539 0.0024141945 0.02270245 -17.863775 0 1414400 -17.863775 -17.863775 0.0023050073 0.0039620607 0.003584393 -0.00063143175 -17.863775 0 1414500 -17.863775 -17.863775 -0.00012876844 -0.0012898624 0.0018087711 -0.00090521399 -17.863775 0 1414600 -17.863775 -17.863775 0.0010050661 0.0019628438 -0.00018647987 0.0012388343 -17.863775 0 1414700 -17.863775 -17.863775 0.00042207021 0.00075118563 3.3774105e-05 0.00048125091 -17.863775 0 1414800 -17.863775 -17.863775 6.2162235e-05 2.960394e-05 9.6434742e-05 6.0448024e-05 -17.863775 0 1414892 -17.863775 -17.863775 1.8329788e-05 5.6847961e-05 -2.2894467e-05 2.1035869e-05 -17.863775 0 Loop time of 2.2384 on 1 procs for 1092 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8637444538 -17.8637748382 -17.8637748382 Force two-norm initial, final = 0.0343871 4.2012e-07 Force max component initial, final = 0.0262804 2.41343e-07 Final line search alpha, max atom move = 0.5 1.20672e-07 Iterations, force evaluations = 1092 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1178 | 2.1178 | 2.1178 | 0.0 | 94.61 Neigh | 0.0076513 | 0.0076513 | 0.0076513 | 0.0 | 0.34 Comm | 0.026149 | 0.026149 | 0.026149 | 0.0 | 1.17 Output | 0.00020146 | 0.00020146 | 0.00020146 | 0.0 | 0.01 Modify | 0.001123 | 0.001123 | 0.001123 | 0.0 | 0.05 Other | | 0.08552 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1414892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414892 -17.86105 -17.86105 3.1008697 -4.920103 4.7250351 9.4976769 -17.86105 0 1414900 -17.861098 -17.861098 -0.25174353 0.012134309 -0.70380081 -0.063564072 -17.861098 0 1415000 -17.861117 -17.861117 0.20186982 0.25258742 0.10498299 0.24803905 -17.861117 0 1415100 -17.861119 -17.861119 -0.14356691 -0.017994771 -0.2512129 -0.16149305 -17.861119 0 1415200 -17.861119 -17.861119 -0.095825263 -0.063362461 -0.088079095 -0.13603423 -17.861119 0 1415300 -17.861119 -17.861119 0.0082780311 0.0014250792 0.016786517 0.0066224976 -17.861119 0 1415400 -17.861119 -17.861119 0.0031267583 0.0045815686 0.0013667178 0.0034319887 -17.861119 0 1415500 -17.861119 -17.861119 0.017480921 0.030381332 0.0051716548 0.016889775 -17.861119 0 1415600 -17.861119 -17.861119 0.0034334549 0.0089161433 0.006452332 -0.0050681108 -17.861119 0 1415700 -17.861119 -17.861119 0.00053920545 0.002299656 0.00057220744 -0.0012542471 -17.861119 0 1415800 -17.861119 -17.861119 0.00010376948 0.00023477649 4.1234053e-05 3.5297894e-05 -17.861119 0 1415900 -17.861119 -17.861119 0.00012865505 -7.4381259e-06 0.00023010208 0.00016330121 -17.861119 0 1415955 -17.861119 -17.861119 1.8330563e-06 1.6286313e-06 2.2197634e-06 1.6507741e-06 -17.861119 0 Loop time of 2.22757 on 1 procs for 1063 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8610498386 -17.8611194707 -17.8611194707 Force two-norm initial, final = 0.0502438 1.43705e-07 Force max component initial, final = 0.0403191 3.48867e-08 Final line search alpha, max atom move = 0.5 1.74434e-08 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1079 | 2.1079 | 2.1079 | 0.0 | 94.63 Neigh | 0.0051491 | 0.0051491 | 0.0051491 | 0.0 | 0.23 Comm | 0.026651 | 0.026651 | 0.026651 | 0.0 | 1.20 Output | 0.00020862 | 0.00020862 | 0.00020862 | 0.0 | 0.01 Modify | 0.0011261 | 0.0011261 | 0.0011261 | 0.0 | 0.05 Other | | 0.08658 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1415955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415955 -17.854523 -17.854523 7.6025688 -5.3955065 5.779361 22.423852 -17.854523 0 1416000 -17.854851 -17.854851 -1.4456996 -0.87572897 0.7929796 -4.2543494 -17.854851 0 1416100 -17.854879 -17.854879 -0.64040368 -0.54452601 -0.63473545 -0.74194959 -17.854879 0 1416200 -17.85488 -17.85488 0.046248321 0.086003778 0.13241155 -0.07967037 -17.85488 0 1416300 -17.85488 -17.85488 0.069031041 -0.084052019 0.04821596 0.24292918 -17.85488 0 1416400 -17.854881 -17.854881 0.0080577217 0.0078956658 0.0072265835 0.0090509158 -17.854881 0 1416500 -17.854881 -17.854881 -0.0040670317 -0.0025445076 -0.0066081658 -0.0030484216 -17.854881 0 1416600 -17.854881 -17.854881 -1.8937826e-05 -9.6794219e-05 3.2819062e-05 7.1616796e-06 -17.854881 0 1416657 -17.854881 -17.854881 0.000245973 0.00017855906 0.00026426414 0.0002950958 -17.854881 0 Loop time of 1.43585 on 1 procs for 702 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 = -17.8545228813 -17.8548808191 -17.8548808191 Force two-norm initial, final = 0.10258 1.90201e-06 Force max component initial, final = 0.0952018 1.25277e-06 Final line search alpha, max atom move = 1 1.25277e-06 Iterations, force evaluations = 702 1403 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3488 | 1.3488 | 1.3488 | 0.0 | 93.93 Neigh | 0.013314 | 0.013314 | 0.013314 | 0.0 | 0.93 Comm | 0.017842 | 0.017842 | 0.017842 | 0.0 | 1.24 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00068927 | 0.00068927 | 0.00068927 | 0.0 | 0.05 Other | | 0.05514 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1416657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416657 -17.846029 -17.846029 10.676186 -4.4807002 6.1301179 30.379139 -17.846029 0 1416700 -17.846608 -17.846608 0.2569166 2.3586159 -2.1202558 0.53238971 -17.846608 0 1416800 -17.846657 -17.846657 0.010704704 5.8166918e-05 0.0068945889 0.025161357 -17.846657 0 1416900 -17.846657 -17.846657 -0.00048082705 0.010773427 -0.014262822 0.0020469139 -17.846657 0 1417000 -17.846658 -17.846658 -0.00018516197 0.0031656915 -8.2543567e-05 -0.0036386338 -17.846658 0 1417100 -17.846658 -17.846658 3.7483684e-05 4.5636655e-05 1.8142593e-05 4.8671804e-05 -17.846658 0 1417200 -17.846658 -17.846658 4.8789346e-05 5.2662338e-05 2.7644325e-05 6.6061374e-05 -17.846658 0 1417292 -17.846658 -17.846658 4.0640226e-07 1.171865e-06 -1.4975814e-06 1.5449231e-06 -17.846658 0 Loop time of 1.35975 on 1 procs for 635 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 = -17.8460291969 -17.8466575063 -17.8466575063 Force two-norm initial, final = 0.135215 1.04488e-08 Force max component initial, final = 0.129006 6.56022e-09 Final line search alpha, max atom move = 1 6.56022e-09 Iterations, force evaluations = 635 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.277 | 1.277 | 1.277 | 0.0 | 93.91 Neigh | 0.012716 | 0.012716 | 0.012716 | 0.0 | 0.94 Comm | 0.016747 | 0.016747 | 0.016747 | 0.0 | 1.23 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00066042 | 0.00066042 | 0.00066042 | 0.0 | 0.05 Other | | 0.05257 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1417292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417292 -17.853202 -17.853202 -7.7859511 -1.5480486 0.37285862 -22.182663 -17.853202 0 1417300 -17.853461 -17.853461 0.48960793 0.33401479 0.28005449 0.8547545 -17.853461 0 1417400 -17.853587 -17.853587 0.16516006 -0.4570208 0.30208255 0.65041843 -17.853587 0 1417500 -17.853589 -17.853589 -0.026200012 0.0056276848 -0.084297948 7.0225979e-05 -17.853589 0 1417600 -17.853589 -17.853589 -0.032244162 -0.035047855 -0.044920035 -0.016764594 -17.853589 0 1417700 -17.853589 -17.853589 -0.00021119397 -0.0026008351 -0.001003724 0.0029709772 -17.853589 0 1417800 -17.85359 -17.85359 0.00020346249 0.0060041154 0.0024493033 -0.0078430312 -17.85359 0 1417842 -17.85359 -17.85359 0.00035409431 0.00058227568 -0.00020971756 0.00068972481 -17.85359 0 Loop time of 1.14572 on 1 procs for 550 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8532017779 -17.8535895093 -17.8535895093 Force two-norm initial, final = 0.0961175 4.38793e-06 Force max component initial, final = 0.0942304 2.93003e-06 Final line search alpha, max atom move = 1 2.93003e-06 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0671 | 1.0671 | 1.0671 | 0.0 | 93.14 Neigh | 0.018401 | 0.018401 | 0.018401 | 0.0 | 1.61 Comm | 0.014926 | 0.014926 | 0.014926 | 0.0 | 1.30 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00055456 | 0.00055456 | 0.00055456 | 0.0 | 0.05 Other | | 0.04461 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 46 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417842 -17.844653 -17.844653 10.472751 -5.9342491 6.7951747 30.557328 -17.844653 0 1417900 -17.845251 -17.845251 -1.243764 0.1828013 -3.7589479 -0.15514554 -17.845251 0 1418000 -17.845284 -17.845284 0.10692349 0.1945177 -0.3138485 0.44010129 -17.845284 0 1418100 -17.845286 -17.845286 0.0076302043 0.040175187 -0.010819794 -0.0064647799 -17.845286 0 1418200 -17.845286 -17.845286 -0.00055128018 -0.0001158641 0.0013032788 -0.0028412552 -17.845286 0 1418300 -17.845286 -17.845286 0.0019932653 0.0007012303 0.0042747157 0.0010038499 -17.845286 0 1418374 -17.845286 -17.845286 0.00045761106 0.00013479548 0.0003405301 0.00089750761 -17.845286 0 Loop time of 1.08993 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 = -17.8446534286 -17.8452858409 -17.8452858409 Force two-norm initial, final = 0.137527 5.5954e-06 Force max component initial, final = 0.12977 3.81129e-06 Final line search alpha, max atom move = 1 3.81129e-06 Iterations, force evaluations = 532 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 93.07 Neigh | 0.020123 | 0.020123 | 0.020123 | 0.0 | 1.85 Comm | 0.013904 | 0.013904 | 0.013904 | 0.0 | 1.28 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00055814 | 0.00055814 | 0.00055814 | 0.0 | 0.05 Other | | 0.04088 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1418374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418374 -17.836444 -17.836444 10.457183 -5.2829173 6.1089651 30.545502 -17.836444 0 1418400 -17.837007 -17.837007 -0.87464734 3.1179259 -10.050011 4.3081434 -17.837007 0 1418500 -17.837064 -17.837064 -0.24030015 0.22276029 -0.17428125 -0.7693795 -17.837064 0 1418600 -17.837065 -17.837065 -0.019994299 0.057289302 -0.098359222 -0.018912976 -17.837065 0 1418700 -17.837065 -17.837065 0.0017256825 0.021928084 -0.014595224 -0.002155813 -17.837065 0 1418800 -17.837065 -17.837065 0.0011404882 0.0038997106 0.0018918029 -0.0023700487 -17.837065 0 1418898 -17.837065 -17.837065 -0.0001643568 -0.0010785857 0.00066329056 -7.7775227e-05 -17.837065 0 Loop time of 1.04929 on 1 procs for 524 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 = -17.8364437842 -17.8370649334 -17.8370649334 Force two-norm initial, final = 0.136412 6.18163e-06 Force max component initial, final = 0.129762 4.58404e-06 Final line search alpha, max atom move = 1 4.58404e-06 Iterations, force evaluations = 524 1047 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98312 | 0.98312 | 0.98312 | 0.0 | 93.69 Neigh | 0.012777 | 0.012777 | 0.012777 | 0.0 | 1.22 Comm | 0.013032 | 0.013032 | 0.013032 | 0.0 | 1.24 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.05 Other | | 0.03975 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1418898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418898 -17.829113 -17.829113 9.4812872 -4.4937981 5.1846066 27.753053 -17.829113 0 1418900 -17.829142 -17.829142 -0.48088084 0.99927472 0.76239864 -3.2043159 -17.829142 0 1419000 -17.829619 -17.829619 -0.20886306 -0.1391895 -0.46663824 -0.020761434 -17.829619 0 1419100 -17.829622 -17.829622 0.06902738 0.096395442 0.064209806 0.046476892 -17.829622 0 1419200 -17.829622 -17.829622 -0.020298782 0.031323523 -0.063933299 -0.028286569 -17.829622 0 1419300 -17.829622 -17.829622 -0.015923305 -0.011508764 -0.013718066 -0.022543085 -17.829622 0 1419400 -17.829622 -17.829622 -0.00055428095 -0.00056738597 -0.0007437888 -0.00035166808 -17.829622 0 1419500 -17.829622 -17.829622 -1.6124283e-06 -7.7929129e-05 5.0634164e-05 2.2457679e-05 -17.829622 0 1419568 -17.829622 -17.829622 8.8725913e-05 0.00023907481 1.3770384e-05 1.3332546e-05 -17.829622 0 Loop time of 1.39576 on 1 procs for 670 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 = -17.8291126516 -17.8296221509 -17.8296221509 Force two-norm initial, final = 0.123449 1.0234e-06 Force max component initial, final = 0.117938 1.01636e-06 Final line search alpha, max atom move = 1 1.01636e-06 Iterations, force evaluations = 670 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3091 | 1.3091 | 1.3091 | 0.0 | 93.79 Neigh | 0.015401 | 0.015401 | 0.015401 | 0.0 | 1.10 Comm | 0.017272 | 0.017272 | 0.017272 | 0.0 | 1.24 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.05 Other | | 0.05323 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1419568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419568 -17.823022 -17.823022 7.5716894 -4.3131922 3.8225896 23.205671 -17.823022 0 1419600 -17.823354 -17.823354 2.6973679 6.0659308 -0.77805526 2.8042281 -17.823354 0 1419700 -17.823376 -17.823376 0.0075725519 -0.18940721 0.19472739 0.017397484 -17.823376 0 1419800 -17.823378 -17.823378 -0.013459265 -0.042587763 0.1326775 -0.13046754 -17.823378 0 1419900 -17.823378 -17.823378 -0.031253695 -0.10617925 -0.0017607955 0.014178956 -17.823378 0 1420000 -17.823379 -17.823379 -0.00017153772 0.039130899 0.021114849 -0.060760361 -17.823379 0 1420100 -17.823379 -17.823379 0.0063934553 0.0042278698 0.0042683143 0.010684182 -17.823379 0 1420200 -17.823379 -17.823379 0.00019683056 -0.0088251783 0.00023235953 0.0091833105 -17.823379 0 1420300 -17.823379 -17.823379 -0.00062312596 -0.0023966151 -0.0018409415 0.0023681787 -17.823379 0 1420400 -17.823379 -17.823379 -0.00031253115 -0.00061934416 -0.00054965113 0.00023140185 -17.823379 0 1420453 -17.823379 -17.823379 -8.8687951e-05 -6.2201967e-05 -7.5310972e-05 -0.00012855091 -17.823379 0 Loop time of 1.79164 on 1 procs for 885 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 = -17.823022015 -17.8233786915 -17.8233786915 Force two-norm initial, final = 0.103249 6.87338e-07 Force max component initial, final = 0.0986444 5.46435e-07 Final line search alpha, max atom move = 1 5.46435e-07 Iterations, force evaluations = 885 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6885 | 1.6885 | 1.6885 | 0.0 | 94.24 Neigh | 0.012645 | 0.012645 | 0.012645 | 0.0 | 0.71 Comm | 0.021476 | 0.021476 | 0.021476 | 0.0 | 1.20 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.01 Modify | 0.00088143 | 0.00088143 | 0.00088143 | 0.0 | 0.05 Other | | 0.06801 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1420453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420453 -17.818309 -17.818309 6.5260024 -2.3108865 3.6134689 18.275425 -17.818309 0 1420500 -17.818521 -17.818521 -0.10556735 0.019909141 -0.13810039 -0.19851081 -17.818521 0 1420600 -17.818532 -17.818532 0.023187513 -0.0056063367 0.049102435 0.026066442 -17.818532 0 1420700 -17.818532 -17.818532 -0.0051406737 0.006467105 0.0051745858 -0.027063712 -17.818532 0 1420800 -17.818532 -17.818532 -0.0010784112 -0.0010385162 -0.0021927975 -3.9197861e-06 -17.818532 0 1420900 -17.818532 -17.818532 -0.0013087375 -0.00030827517 -0.0031134034 -0.0005045339 -17.818532 0 1421000 -17.818532 -17.818532 -0.00074137862 -0.0013043566 -0.0010510578 0.00013127849 -17.818532 0 1421100 -17.818532 -17.818532 -0.00023339183 -0.00014706893 -7.8013173e-05 -0.00047509338 -17.818532 0 1421127 -17.818532 -17.818532 0.00047810885 0.00077226761 0.00077810699 -0.00011604805 -17.818532 0 Loop time of 1.37555 on 1 procs for 674 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 = -17.8183093189 -17.8185317348 -17.8185317348 Force two-norm initial, final = 0.0810671 4.84913e-06 Force max component initial, final = 0.0777063 3.30912e-06 Final line search alpha, max atom move = 1 3.30912e-06 Iterations, force evaluations = 674 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2956 | 1.2956 | 1.2956 | 0.0 | 94.19 Neigh | 0.0097072 | 0.0097072 | 0.0097072 | 0.0 | 0.71 Comm | 0.016524 | 0.016524 | 0.016524 | 0.0 | 1.20 Output | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.01 Modify | 0.00070286 | 0.00070286 | 0.00070286 | 0.0 | 0.05 Other | | 0.05287 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1421127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421127 -17.815055 -17.815055 4.9900764 -1.2116283 2.5991904 13.582667 -17.815055 0 1421200 -17.815168 -17.815168 -0.03941443 -0.014866608 -0.080839566 -0.022537115 -17.815168 0 1421300 -17.81517 -17.81517 -0.0037131973 0.0089525522 -0.0022287058 -0.017863438 -17.81517 0 1421400 -17.81517 -17.81517 0.0049043653 0.01657655 -0.015721847 0.013858393 -17.81517 0 1421500 -17.81517 -17.81517 -0.00073806002 0.00022637585 -0.00073823661 -0.0017023193 -17.81517 0 1421600 -17.81517 -17.81517 -8.2230421e-05 -4.7357628e-05 9.4087013e-05 -0.00029342065 -17.81517 0 1421700 -17.81517 -17.81517 -0.00022063393 -7.726757e-05 -0.00030152193 -0.00028311228 -17.81517 0 1421800 -17.81517 -17.81517 -1.2254531e-05 -4.0905613e-05 1.1242563e-05 -7.1005417e-06 -17.81517 0 1421900 -17.81517 -17.81517 9.6005528e-08 -5.5632146e-07 3.2684627e-06 -2.4241247e-06 -17.81517 0 1422000 -17.81517 -17.81517 6.6973879e-07 1.3668991e-06 7.8397159e-07 -1.4165431e-07 -17.81517 0 1422074 -17.81517 -17.81517 3.4741046e-06 3.6563563e-06 1.9874672e-06 4.7784903e-06 -17.81517 0 Loop time of 1.97339 on 1 procs for 947 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 = -17.8150548558 -17.8151702304 -17.8151702304 Force two-norm initial, final = 0.0598579 2.70766e-08 Force max component initial, final = 0.0577657 2.03225e-08 Final line search alpha, max atom move = 1 2.03225e-08 Iterations, force evaluations = 947 1891 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8613 | 1.8613 | 1.8613 | 0.0 | 94.32 Neigh | 0.0097589 | 0.0097589 | 0.0097589 | 0.0 | 0.49 Comm | 0.023671 | 0.023671 | 0.023671 | 0.0 | 1.20 Output | 0.00017548 | 0.00017548 | 0.00017548 | 0.0 | 0.01 Modify | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 0.05 Other | | 0.07757 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422074 -17.813305 -17.813305 1.9170573 -1.4070374 1.3142071 5.8440022 -17.813305 0 1422100 -17.81333 -17.81333 0.12773879 0.072290972 0.19599361 0.11493178 -17.81333 0 1422200 -17.813332 -17.813332 -0.015244995 0.017764822 -0.14460214 0.081102332 -17.813332 0 1422300 -17.813332 -17.813332 0.013191153 0.05397974 0.0017819592 -0.016188239 -17.813332 0 1422400 -17.813332 -17.813332 -0.036171265 -0.0010220888 -0.061260441 -0.046231264 -17.813332 0 1422500 -17.813332 -17.813332 -0.0020881392 0.0061457157 0.00087596471 -0.013286098 -17.813332 0 1422600 -17.813332 -17.813332 -0.00098134324 0.0027935134 -0.0048404385 -0.00089710471 -17.813332 0 1422700 -17.813332 -17.813332 -0.0034680445 -0.003698746 -0.0031453653 -0.0035600222 -17.813332 0 1422800 -17.813332 -17.813332 -1.4914475e-05 -1.1486104e-05 -1.7337463e-05 -1.5919856e-05 -17.813332 0 1422900 -17.813332 -17.813332 -1.9989184e-07 -2.5910105e-06 2.0666054e-06 -7.5270414e-08 -17.813332 0 1423000 -17.813332 -17.813332 -4.3187159e-08 -1.8662931e-06 5.7719659e-07 1.159535e-06 -17.813332 0 1423023 -17.813332 -17.813332 8.7685391e-09 -2.2083307e-07 2.6725904e-07 -2.0120358e-08 -17.813332 0 Loop time of 1.92005 on 1 procs for 949 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 = -17.8133047135 -17.8133324558 -17.8133324558 Force two-norm initial, final = 0.0266659 2.21197e-09 Force max component initial, final = 0.0248582 1.13688e-09 Final line search alpha, max atom move = 1 1.13688e-09 Iterations, force evaluations = 949 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8152 | 1.8152 | 1.8152 | 0.0 | 94.54 Neigh | 0.0056682 | 0.0056682 | 0.0056682 | 0.0 | 0.30 Comm | 0.023461 | 0.023461 | 0.023461 | 0.0 | 1.22 Output | 0.00018454 | 0.00018454 | 0.00018454 | 0.0 | 0.01 Modify | 0.00093222 | 0.00093222 | 0.00093222 | 0.0 | 0.05 Other | | 0.07459 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 1423023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423023 -17.813005 -17.813005 0.3908545 -0.14894673 0.18956538 1.1319449 -17.813005 0 1423100 -17.813006 -17.813006 0.034222009 -0.012669955 0.063735012 0.051600969 -17.813006 0 1423200 -17.813006 -17.813006 -0.0045383355 0.001585954 -0.015853587 0.00065262647 -17.813006 0 1423300 -17.813006 -17.813006 -0.00097286554 -0.00035885454 -0.00084974239 -0.0017099997 -17.813006 0 1423400 -17.813006 -17.813006 -0.00019885812 -0.00017729695 -0.00022268333 -0.00019659409 -17.813006 0 1423472 -17.813006 -17.813006 -8.0864088e-05 0.00060154048 0.00039267964 -0.0012368124 -17.813006 0 Loop time of 0.899376 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 = -17.8130052793 -17.8130061687 -17.8130061687 Force two-norm initial, final = 0.00499903 6.10325e-06 Force max component initial, final = 0.00481522 5.26131e-06 Final line search alpha, max atom move = 1 5.26131e-06 Iterations, force evaluations = 449 895 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85312 | 0.85312 | 0.85312 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010575 | 0.010575 | 0.010575 | 0.0 | 1.18 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.01 Modify | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.04 Other | | 0.03519 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1423472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423472 -17.81413 -17.81413 -1.4472615 0.68574853 -0.67621483 -4.3513181 -17.81413 0 1423500 -17.814142 -17.814142 0.023400048 0.0022142436 -0.033185737 0.10117164 -17.814142 0 1423600 -17.814143 -17.814143 0.0026896386 0.0058880095 0.0010490413 0.001131865 -17.814143 0 1423700 -17.814143 -17.814143 0.0067890252 -0.0087711993 0.013045225 0.01609305 -17.814143 0 1423800 -17.814143 -17.814143 0.00097518713 0.0015854216 0.00090932359 0.0004308162 -17.814143 0 1423900 -17.814143 -17.814143 -0.0014352285 0.00026753722 7.3521834e-05 -0.0046467447 -17.814143 0 1424000 -17.814143 -17.814143 0.0011922796 0.0014486001 0.00090741239 0.0012208262 -17.814143 0 1424066 -17.814143 -17.814143 -0.0010762054 -0.0026856788 -0.00048075459 -6.2182736e-05 -17.814143 0 Loop time of 1.25892 on 1 procs for 594 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 = -17.8141297137 -17.8141432219 -17.8141432219 Force two-norm initial, final = 0.0192538 1.1729e-05 Force max component initial, final = 0.0185105 1.14242e-05 Final line search alpha, max atom move = 1 1.14242e-05 Iterations, force evaluations = 594 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 94.63 Neigh | 0.0033162 | 0.0033162 | 0.0033162 | 0.0 | 0.26 Comm | 0.015248 | 0.015248 | 0.015248 | 0.0 | 1.21 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00059485 | 0.00059485 | 0.00059485 | 0.0 | 0.05 Other | | 0.04829 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424066 -17.816687 -17.816687 -3.6057767 1.3718885 -2.4054141 -9.7838045 -17.816687 0 1424100 -17.816751 -17.816751 0.28832712 0.31946229 0.70463394 -0.15911487 -17.816751 0 1424200 -17.816757 -17.816757 0.07927448 0.12156437 0.084743236 0.031515838 -17.816757 0 1424300 -17.816757 -17.816757 0.0034322489 0.0013840327 0.014441698 -0.0055289838 -17.816757 0 1424400 -17.816757 -17.816757 0.0057845388 0.01274664 -0.003783926 0.008390902 -17.816757 0 1424500 -17.816757 -17.816757 0.0083282675 0.015800477 0.01353323 -0.0043489043 -17.816757 0 1424589 -17.816757 -17.816757 0.001440813 0.0022611065 0.00044174882 0.0016195837 -17.816757 0 Loop time of 1.06237 on 1 procs for 523 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 = -17.8166872283 -17.816756818 -17.816756818 Force two-norm initial, final = 0.0439085 1.22924e-05 Force max component initial, final = 0.041618 9.61675e-06 Final line search alpha, max atom move = 1 9.61675e-06 Iterations, force evaluations = 523 1045 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0034 | 1.0034 | 1.0034 | 0.0 | 94.45 Neigh | 0.0047104 | 0.0047104 | 0.0047104 | 0.0 | 0.44 Comm | 0.013293 | 0.013293 | 0.013293 | 0.0 | 1.25 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.05 Other | | 0.04034 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 12 Dangerous builds = 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 : 1424589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424589 -17.820685 -17.820685 -4.1836981 2.447322 -1.4043869 -13.59403 -17.820685 0 1424600 -17.820806 -17.820806 -0.78124045 -0.98965969 -0.47357246 -0.88048919 -17.820806 0 1424700 -17.820831 -17.820831 0.12665825 0.1036739 0.18891918 0.087381664 -17.820831 0 1424800 -17.820832 -17.820832 0.0057952654 0.0040802553 0.011646699 0.0016588413 -17.820832 0 1424900 -17.820832 -17.820832 -0.0042177534 -0.025074758 0.0026539462 0.009767552 -17.820832 0 1425000 -17.820832 -17.820832 0.0018478886 0.0026884988 -0.0013413025 0.0041964695 -17.820832 0 1425100 -17.820832 -17.820832 -0.00018601651 -7.5133679e-05 -0.00035552815 -0.0001273877 -17.820832 0 1425200 -17.820832 -17.820832 -5.1736049e-07 1.5719104e-05 -2.4452391e-05 7.1812055e-06 -17.820832 0 1425300 -17.820832 -17.820832 1.3346698e-08 -6.5268523e-07 7.7555792e-07 -8.2832593e-08 -17.820832 0 1425302 -17.820832 -17.820832 -4.4589756e-10 2.0607087e-08 -2.4150755e-08 2.2059755e-09 -17.820832 0 Loop time of 1.45362 on 1 procs for 713 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.820684935 -17.8208322793 -17.8208322793 Force two-norm initial, final = 0.0600923 7.85394e-10 Force max component initial, final = 0.0578182 1.76675e-10 Final line search alpha, max atom move = 0.5 8.83374e-11 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3731 | 1.3731 | 1.3731 | 0.0 | 94.46 Neigh | 0.0056865 | 0.0056865 | 0.0056865 | 0.0 | 0.39 Comm | 0.018019 | 0.018019 | 0.018019 | 0.0 | 1.24 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.01 Modify | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.05 Other | | 0.056 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 14 Dangerous builds = 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 : 1425302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425302 -17.826066 -17.826066 -6.1221599 3.4548053 -3.5301722 -18.291113 -17.826066 0 1425400 -17.826327 -17.826327 -0.22135764 -0.0053930237 -0.24339838 -0.41528151 -17.826327 0 1425500 -17.826335 -17.826335 -0.026330048 0.11593794 -0.2061105 0.011182415 -17.826335 0 1425600 -17.826335 -17.826335 -0.01192436 -0.075805312 0.0096443556 0.030387876 -17.826335 0 1425700 -17.826335 -17.826335 0.0051116365 0.013336773 -0.0033558526 0.0053539894 -17.826335 0 1425800 -17.826335 -17.826335 -0.00029530582 -0.00031398947 -0.00055201268 -1.9915311e-05 -17.826335 0 1425900 -17.826335 -17.826335 2.8821145e-05 -8.5079934e-06 6.2666322e-05 3.2305106e-05 -17.826335 0 1426000 -17.826335 -17.826335 -2.7025354e-05 -1.8677943e-05 1.7997278e-05 -8.0395398e-05 -17.826335 0 1426013 -17.826335 -17.826335 -1.3269043e-08 1.0027858e-05 3.2809535e-06 -1.3348618e-05 -17.826335 0 Loop time of 1.48404 on 1 procs for 711 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8260658121 -17.8263353452 -17.8263353452 Force two-norm initial, final = 0.081924 8.29146e-08 Force max component initial, final = 0.0777833 5.67657e-08 Final line search alpha, max atom move = 0.5 2.83829e-08 Iterations, force evaluations = 711 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3964 | 1.3964 | 1.3964 | 0.0 | 94.09 Neigh | 0.011242 | 0.011242 | 0.011242 | 0.0 | 0.76 Comm | 0.018739 | 0.018739 | 0.018739 | 0.0 | 1.26 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.05 Other | | 0.05681 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1426013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426013 -17.832804 -17.832804 -6.7617556 5.2472082 -3.5576648 -21.97481 -17.832804 0 1426100 -17.833192 -17.833192 -0.34667168 -0.23149105 -0.70801199 -0.10051201 -17.833192 0 1426200 -17.833195 -17.833195 0.0050346744 -0.034985961 0.043710561 0.0063794235 -17.833195 0 1426300 -17.833195 -17.833195 -0.0081672873 0.0061288579 -0.070334725 0.039704005 -17.833195 0 1426400 -17.833195 -17.833195 -0.04080914 -0.041068279 -0.061658254 -0.019700888 -17.833195 0 1426500 -17.833195 -17.833195 -0.0055993008 -0.0015877184 -0.0052329341 -0.0099772498 -17.833195 0 1426600 -17.833195 -17.833195 0.00050745437 0.004484801 0.002036142 -0.00499858 -17.833195 0 1426700 -17.833195 -17.833195 0.0086776659 0.013762447 0.010579222 0.001691329 -17.833195 0 1426800 -17.833195 -17.833195 0.00058421258 0.00086851172 0.00010016496 0.00078396106 -17.833195 0 Loop time of 1.6618 on 1 procs for 787 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 = -17.8328042701 -17.833194769 -17.833194769 Force two-norm initial, final = 0.0988478 5.0889e-06 Force max component initial, final = 0.0934246 3.69113e-06 Final line search alpha, max atom move = 1 3.69113e-06 Iterations, force evaluations = 787 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5617 | 1.5617 | 1.5617 | 0.0 | 93.98 Neigh | 0.015015 | 0.015015 | 0.015015 | 0.0 | 0.90 Comm | 0.02094 | 0.02094 | 0.02094 | 0.0 | 1.26 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.01 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.05 Other | | 0.06323 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 35 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1426800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426800 -17.840494 -17.840494 -9.5770798 3.1040638 -4.9080542 -26.927249 -17.840494 0 1426900 -17.841039 -17.841039 0.40042257 0.92629172 0.70412626 -0.42915028 -17.841039 0 1427000 -17.841044 -17.841044 0.056890337 0.046366817 0.086322888 0.037981307 -17.841044 0 1427100 -17.841044 -17.841044 0.02138224 0.015147032 0.081499149 -0.032499459 -17.841044 0 1427200 -17.841045 -17.841045 -0.0076461926 -0.011854988 0.0058989228 -0.016982513 -17.841045 0 1427300 -17.841045 -17.841045 0.0078459039 0.012484284 0.00040431236 0.010649115 -17.841045 0 1427400 -17.841045 -17.841045 -0.0016266148 -0.002473123 -0.00084398118 -0.0015627402 -17.841045 0 1427500 -17.841045 -17.841045 0.00021897928 0.00030834146 0.00022462509 0.00012397128 -17.841045 0 1427600 -17.841045 -17.841045 -2.419006e-05 -3.3994677e-05 -3.301104e-05 -5.5644626e-06 -17.841045 0 1427700 -17.841045 -17.841045 1.9263476e-05 2.0076267e-05 2.0179526e-05 1.7534637e-05 -17.841045 0 1427764 -17.841045 -17.841045 -6.7921536e-07 -3.404104e-07 -3.4967933e-07 -1.3475564e-06 -17.841045 0 Loop time of 1.92057 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8404935769 -17.8410445095 -17.8410445095 Force two-norm initial, final = 0.11888 6.10416e-09 Force max component initial, final = 0.11445 5.72776e-09 Final line search alpha, max atom move = 1 5.72776e-09 Iterations, force evaluations = 964 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8034 | 1.8034 | 1.8034 | 0.0 | 93.90 Neigh | 0.017448 | 0.017448 | 0.017448 | 0.0 | 0.91 Comm | 0.024781 | 0.024781 | 0.024781 | 0.0 | 1.29 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00096154 | 0.00096154 | 0.00096154 | 0.0 | 0.05 Other | | 0.0738 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 41 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427764 -17.848803 -17.848803 -9.2348795 4.8628677 -5.5738371 -26.993669 -17.848803 0 1427800 -17.849338 -17.849338 -2.8372124 -3.7971178 -4.1264705 -0.58804899 -17.849338 0 1427900 -17.849386 -17.849386 -0.024805527 -0.19373729 0.098522275 0.020798429 -17.849386 0 1428000 -17.849387 -17.849387 -0.0092108149 -0.0047424523 -0.054495518 0.031605525 -17.849387 0 1428100 -17.849387 -17.849387 0.0011254694 -0.037460497 0.006966698 0.033870208 -17.849387 0 1428200 -17.849387 -17.849387 -0.011703719 -0.024275556 -0.016128733 0.0052931314 -17.849387 0 1428300 -17.849387 -17.849387 0.0002804713 -3.8677189e-05 0.00024140918 0.00063868192 -17.849387 0 1428400 -17.849387 -17.849387 -1.3679906e-05 5.9236222e-05 0.0002547333 -0.00035500924 -17.849387 0 1428470 -17.849387 -17.849387 1.3861413e-08 8.7301641e-08 -7.2025665e-08 2.6308262e-08 -17.849387 0 Loop time of 1.48341 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8488029936 -17.8493867464 -17.8493867464 Force two-norm initial, final = 0.120837 2.4367e-08 Force max component initial, final = 0.114693 4.55587e-09 Final line search alpha, max atom move = 0.5 2.27793e-09 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3928 | 1.3928 | 1.3928 | 0.0 | 93.89 Neigh | 0.013799 | 0.013799 | 0.013799 | 0.0 | 0.93 Comm | 0.018131 | 0.018131 | 0.018131 | 0.0 | 1.22 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00072026 | 0.00072026 | 0.00072026 | 0.0 | 0.05 Other | | 0.05783 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 33 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428470 -17.85671 -17.85671 -8.9886379 4.3619504 -6.0191823 -25.308682 -17.85671 0 1428500 -17.857188 -17.857188 -1.7650428 -0.92636023 -2.866538 -1.50223 -17.857188 0 1428600 -17.85723 -17.85723 -0.0065240876 -0.090419395 0.014010386 0.056836746 -17.85723 0 1428700 -17.85723 -17.85723 0.1002705 0.11485526 0.13083692 0.055119324 -17.85723 0 1428800 -17.85723 -17.85723 0.04924236 0.045912881 0.031788675 0.070025524 -17.85723 0 1428900 -17.85723 -17.85723 0.011645654 0.016353118 0.0087793824 0.0098044603 -17.85723 0 1428945 -17.85723 -17.85723 -0.00054427641 -0.00055208721 -0.00037919335 -0.00070154867 -17.85723 0 Loop time of 0.987158 on 1 procs for 475 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 = -17.8567104174 -17.857229875 -17.857229875 Force two-norm initial, final = 0.113864 6.19309e-06 Force max component initial, final = 0.107498 2.97997e-06 Final line search alpha, max atom move = 1 2.97997e-06 Iterations, force evaluations = 475 949 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9161 | 0.9161 | 0.9161 | 0.0 | 92.80 Neigh | 0.019143 | 0.019143 | 0.019143 | 0.0 | 1.94 Comm | 0.013564 | 0.013564 | 0.013564 | 0.0 | 1.37 Output | 8.6784e-05 | 8.6784e-05 | 8.6784e-05 | 0.0 | 0.01 Modify | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.05 Other | | 0.03781 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1428945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428945 -17.862908 -17.862908 -6.5764604 5.6656186 -6.067704 -19.327296 -17.862908 0 1429000 -17.863199 -17.863199 -0.16473796 -0.37731114 0.016278483 -0.13318121 -17.863199 0 1429100 -17.863216 -17.863216 0.015418443 0.022120841 0.020980881 0.0031536054 -17.863216 0 1429200 -17.863216 -17.863216 -0.0076446382 0.022145697 -0.0090760609 -0.036003551 -17.863216 0 1429300 -17.863216 -17.863216 0.0013810769 0.00080793457 0.00048818928 0.002847107 -17.863216 0 1429400 -17.863216 -17.863216 6.9583103e-05 -0.00016690116 0.00036967659 5.973876e-06 -17.863216 0 1429500 -17.863216 -17.863216 0.00023818471 0.00054938093 9.2660375e-05 7.2512827e-05 -17.863216 0 1429600 -17.863216 -17.863216 9.0556997e-05 0.00017116984 3.5223328e-05 6.5277824e-05 -17.863216 0 1429606 -17.863216 -17.863216 3.4648645e-05 1.9599796e-05 0.00010080835 -1.6462213e-05 -17.863216 0 Loop time of 1.37714 on 1 procs for 661 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8629081412 -17.8632156488 -17.8632156488 Force two-norm initial, final = 0.0906794 4.42435e-07 Force max component initial, final = 0.0820668 4.28005e-07 Final line search alpha, max atom move = 1 4.28005e-07 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2946 | 1.2946 | 1.2946 | 0.0 | 94.01 Neigh | 0.012484 | 0.012484 | 0.012484 | 0.0 | 0.91 Comm | 0.016557 | 0.016557 | 0.016557 | 0.0 | 1.20 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00069213 | 0.00069213 | 0.00069213 | 0.0 | 0.05 Other | | 0.05269 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1429606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429606 -17.865662 -17.865662 -2.0205544 5.762744 -4.3131787 -7.5112286 -17.865662 0 1429700 -17.865722 -17.865722 0.03797937 -0.049767029 0.018554357 0.14515078 -17.865722 0 1429800 -17.865723 -17.865723 -0.00067141043 0.025885059 -0.029908082 0.0020087921 -17.865723 0 1429887 -17.865723 -17.865723 0.0009277514 0.00069662766 0.00075791645 0.0013287101 -17.865723 0 Loop time of 0.577382 on 1 procs for 281 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 = -17.8656619945 -17.8657227132 -17.8657227132 Force two-norm initial, final = 0.0446805 8.14465e-06 Force max component initial, final = 0.0318862 5.64075e-06 Final line search alpha, max atom move = 1 5.64075e-06 Iterations, force evaluations = 281 561 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54188 | 0.54188 | 0.54188 | 0.0 | 93.85 Neigh | 0.0064414 | 0.0064414 | 0.0064414 | 0.0 | 1.12 Comm | 0.0070958 | 0.0070958 | 0.0070958 | 0.0 | 1.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.01 Modify | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.05 Other | | 0.02164 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1429887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429887 -17.863659 -17.863659 1.7761523 5.3759063 -5.6816312 5.6341819 -17.863659 0 1429900 -17.863684 -17.863684 0.10512129 0.017515377 0.074422813 0.22342567 -17.863684 0 1430000 -17.86369 -17.86369 0.11301703 0.096107086 0.037781333 0.20516266 -17.86369 0 1430100 -17.863691 -17.863691 0.0067188082 0.006410558 0.0074367929 0.0063090736 -17.863691 0 1430200 -17.863691 -17.863691 0.00032870261 0.00014677614 -5.400429e-05 0.00089333597 -17.863691 0 1430300 -17.863691 -17.863691 2.7965851e-05 -3.8179411e-05 -1.551472e-06 0.00012362844 -17.863691 0 1430316 -17.863691 -17.863691 1.5029372e-05 -3.1646445e-05 -2.7248175e-06 7.9459377e-05 -17.863691 0 Loop time of 0.841646 on 1 procs for 429 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 = -17.863658569 -17.8636914945 -17.8636914945 Force two-norm initial, final = 0.0412532 4.20276e-07 Force max component initial, final = 0.0241171 3.37281e-07 Final line search alpha, max atom move = 1 3.37281e-07 Iterations, force evaluations = 429 857 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7969 | 0.7969 | 0.7969 | 0.0 | 94.68 Neigh | 0.0023441 | 0.0023441 | 0.0023441 | 0.0 | 0.28 Comm | 0.010018 | 0.010018 | 0.010018 | 0.0 | 1.19 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.05 Other | | 0.03186 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1430316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430316 -17.856737 -17.856737 7.8810081 3.4306304 -2.9635057 23.1759 -17.856737 0 1430400 -17.857114 -17.857114 -1.1115335 -0.53166162 -3.1223789 0.31944002 -17.857114 0 1430500 -17.85712 -17.85712 -0.087456197 -0.27584281 -0.079863967 0.09333819 -17.85712 0 1430600 -17.85712 -17.85712 -0.03545659 -0.083619523 -0.0033547539 -0.019395493 -17.85712 0 1430700 -17.857121 -17.857121 0.0062076801 -0.016526074 0.0069350745 0.02821404 -17.857121 0 1430800 -17.857121 -17.857121 0.0011069569 0.024753272 -0.003841887 -0.017590514 -17.857121 0 1430900 -17.857121 -17.857121 -0.0098766541 -0.035698728 0.0049332512 0.0011355141 -17.857121 0 1431000 -17.857121 -17.857121 0.013911022 0.024117003 0.001239386 0.016376676 -17.857121 0 1431100 -17.857121 -17.857121 -0.00017320262 -7.3619382e-05 -0.00037548802 -7.0500451e-05 -17.857121 0 1431200 -17.857121 -17.857121 -0.00010082362 -0.00035272125 0.0001721445 -0.00012189413 -17.857121 0 1431238 -17.857121 -17.857121 -1.8144862e-05 -2.4895813e-05 -4.3062913e-05 1.3524142e-05 -17.857121 0 Loop time of 1.89098 on 1 procs for 922 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 = -17.8567373249 -17.8571210244 -17.8571210244 Force two-norm initial, final = 0.102029 2.19454e-07 Force max component initial, final = 0.0983836 1.82858e-07 Final line search alpha, max atom move = 1 1.82858e-07 Iterations, force evaluations = 922 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7834 | 1.7834 | 1.7834 | 0.0 | 94.31 Neigh | 0.011929 | 0.011929 | 0.011929 | 0.0 | 0.63 Comm | 0.0228 | 0.0228 | 0.0228 | 0.0 | 1.21 Output | 0.00016332 | 0.00016332 | 0.00016332 | 0.0 | 0.01 Modify | 0.00091219 | 0.00091219 | 0.00091219 | 0.0 | 0.05 Other | | 0.07173 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1431238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431238 -17.846127 -17.846127 12.98231 2.749308 -1.2414128 37.439034 -17.846127 0 1431300 -17.84705 -17.84705 -0.27039671 -0.25520477 -0.34394003 -0.21204535 -17.84705 0 1431400 -17.84707 -17.84707 -0.02077423 -0.10690908 0.0084249959 0.036161396 -17.84707 0 1431500 -17.847071 -17.847071 -0.03276827 -0.042519633 -0.04287294 -0.012912237 -17.847071 0 1431600 -17.847071 -17.847071 0.025313832 0.028625993 0.020233063 0.02708244 -17.847071 0 1431700 -17.847071 -17.847071 -0.0064065407 -0.0044904802 -0.010496713 -0.0042324294 -17.847071 0 1431800 -17.847071 -17.847071 0.0035503892 0.012742329 -0.010766418 0.0086752565 -17.847071 0 1431900 -17.847071 -17.847071 0.0014468746 0.003341693 0.0019846725 -0.00098574175 -17.847071 0 1432000 -17.847071 -17.847071 -0.00016425442 -0.00082137033 0.00061267964 -0.00028407258 -17.847071 0 1432074 -17.847071 -17.847071 -0.00041346538 8.6837444e-05 -0.00085762083 -0.00046961274 -17.847071 0 Loop time of 1.72477 on 1 procs for 836 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 = -17.8461274338 -17.8470710091 -17.8470710091 Force two-norm initial, final = 0.162351 4.174e-06 Force max component initial, final = 0.158969 3.64294e-06 Final line search alpha, max atom move = 1 3.64294e-06 Iterations, force evaluations = 836 1671 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6116 | 1.6116 | 1.6116 | 0.0 | 93.44 Neigh | 0.025408 | 0.025408 | 0.025408 | 0.0 | 1.47 Comm | 0.021649 | 0.021649 | 0.021649 | 0.0 | 1.26 Output | 0.0001595 | 0.0001595 | 0.0001595 | 0.0 | 0.01 Modify | 0.00084543 | 0.00084543 | 0.00084543 | 0.0 | 0.05 Other | | 0.06507 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1432074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432074 -17.833803 -17.833803 16.105139 1.9523619 0.07504407 46.288011 -17.833803 0 1432100 -17.835018 -17.835018 1.2523665 -3.2692723 1.5075557 5.5188162 -17.835018 0 1432200 -17.835171 -17.835171 0.11207519 0.3049664 0.065200514 -0.033941351 -17.835171 0 1432300 -17.835181 -17.835181 -0.026530899 0.017221295 -0.033181741 -0.063632253 -17.835181 0 1432400 -17.835181 -17.835181 0.00050110263 -0.0011437669 -0.0020307656 0.0046778403 -17.835181 0 1432500 -17.835181 -17.835181 -0.0079458209 -0.0090144932 -0.0070673763 -0.0077555932 -17.835181 0 1432600 -17.835181 -17.835181 9.9820522e-05 -0.00014117608 0.00023571233 0.00020492531 -17.835181 0 1432700 -17.835181 -17.835181 -1.6074978e-07 4.7371176e-06 4.1143423e-06 -9.3337092e-06 -17.835181 0 1432796 -17.835181 -17.835181 1.1631673e-06 -3.0319095e-06 5.2402738e-06 1.2811375e-06 -17.835181 0 Loop time of 1.49747 on 1 procs for 722 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 = -17.8338031763 -17.8351808877 -17.8351808877 Force two-norm initial, final = 0.200259 3.7495e-08 Force max component initial, final = 0.196619 2.22695e-08 Final line search alpha, max atom move = 1 2.22695e-08 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4014 | 1.4014 | 1.4014 | 0.0 | 93.58 Neigh | 0.019881 | 0.019881 | 0.019881 | 0.0 | 1.33 Comm | 0.018639 | 0.018639 | 0.018639 | 0.0 | 1.24 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.0006969 | 0.0006969 | 0.0006969 | 0.0 | 0.05 Other | | 0.05675 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1432796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432796 -17.821398 -17.821398 16.503223 -0.48367384 0.7570607 49.236282 -17.821398 0 1432800 -17.821571 -17.821571 -20.0533 -34.013055 -36.512211 10.365365 -17.821571 0 1432900 -17.822894 -17.822894 0.50474455 0.6425455 0.89405112 -0.022362978 -17.822894 0 1433000 -17.822911 -17.822911 -0.025190178 -0.029501815 -0.020955117 -0.025113603 -17.822911 0 1433100 -17.822911 -17.822911 -0.031851071 -0.024733052 0.0024116211 -0.073231783 -17.822911 0 1433200 -17.822911 -17.822911 -0.0046139549 -0.0068045467 -0.0075113607 0.0004740427 -17.822911 0 1433300 -17.822911 -17.822911 0.0061771395 0.0080313824 0.0077551336 0.0027449026 -17.822911 0 1433400 -17.822911 -17.822911 -0.0016169258 -0.0015331869 -0.00130187 -0.0020157204 -17.822911 0 1433500 -17.822911 -17.822911 0.00047256278 -0.010083846 0.0085814385 0.002920096 -17.822911 0 1433600 -17.822911 -17.822911 -0.0011887463 -0.00069454852 0.00068863621 -0.0035603265 -17.822911 0 1433647 -17.822911 -17.822911 0.00052481878 0.00016358481 2.7951993e-05 0.0013829195 -17.822911 0 Loop time of 1.82787 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8213978664 -17.8229109441 -17.8229109441 Force two-norm initial, final = 0.212864 6.1763e-06 Force max component initial, final = 0.209245 5.87678e-06 Final line search alpha, max atom move = 1 5.87678e-06 Iterations, force evaluations = 851 1699 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6938 | 1.6938 | 1.6938 | 0.0 | 92.66 Neigh | 0.039953 | 0.039953 | 0.039953 | 0.0 | 2.19 Comm | 0.023876 | 0.023876 | 0.023876 | 0.0 | 1.31 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.05 Other | | 0.06924 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 91 Dangerous builds = 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 : 1433647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433647 -17.809843 -17.809843 16.616048 -0.27753006 1.7314542 48.39422 -17.809843 0 1433700 -17.811212 -17.811212 0.35464389 0.058594621 0.41851974 0.58681732 -17.811212 0 1433800 -17.81128 -17.81128 -0.05141607 -0.21483635 0.17882197 -0.11823383 -17.81128 0 1433900 -17.811281 -17.811281 0.00068559453 0.018298387 -0.025009695 0.0087680919 -17.811281 0 1434000 -17.811281 -17.811281 0.061159298 0.046188714 0.12033511 0.016954068 -17.811281 0 1434100 -17.811281 -17.811281 -0.0013431246 -0.0015826089 -0.0035310127 0.0010842478 -17.811281 0 1434200 -17.811281 -17.811281 -0.00023066053 0.00027158667 -0.00033138128 -0.00063218697 -17.811281 0 1434300 -17.811281 -17.811281 1.2346406e-05 1.7435739e-05 1.2402835e-05 7.2006428e-06 -17.811281 0 1434357 -17.811281 -17.811281 -1.8630381e-09 8.9829456e-09 -1.6106719e-09 -1.2961388e-08 -17.811281 0 Loop time of 1.54082 on 1 procs for 710 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8098430346 -17.8112808969 -17.8112808969 Force two-norm initial, final = 0.209326 3.75742e-09 Force max component initial, final = 0.205774 8.94535e-10 Final line search alpha, max atom move = 0.5 4.47268e-10 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4385 | 1.4385 | 1.4385 | 0.0 | 93.36 Neigh | 0.022447 | 0.022447 | 0.022447 | 0.0 | 1.46 Comm | 0.01962 | 0.01962 | 0.01962 | 0.0 | 1.27 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00073123 | 0.00073123 | 0.00073123 | 0.0 | 0.05 Other | | 0.05936 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 55 Dangerous builds = 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 : 1434357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434357 -17.799593 -17.799593 14.769058 -2.483312 1.6003395 45.190146 -17.799593 0 1434400 -17.800708 -17.800708 -1.2474084 -0.89233496 0.88453802 -3.7344282 -17.800708 0 1434500 -17.800806 -17.800806 -0.017300178 -0.032729837 0.15843068 -0.17760137 -17.800806 0 1434600 -17.800809 -17.800809 0.23089001 0.22984946 0.39593148 0.066889072 -17.800809 0 1434700 -17.800812 -17.800812 -0.077027864 0.064381374 0.10303967 -0.39850464 -17.800812 0 1434800 -17.800814 -17.800814 -0.0023150679 0.011092925 -0.015745944 -0.0022921847 -17.800814 0 1434900 -17.800814 -17.800814 0.028912875 0.029730962 0.053812809 0.0031948529 -17.800814 0 1435000 -17.800814 -17.800814 -0.008166517 -0.012607213 -0.0085667321 -0.0033256063 -17.800814 0 1435100 -17.800814 -17.800814 -0.00056194174 -0.0001849413 -0.00020048387 -0.0013004 -17.800814 0 1435200 -17.800814 -17.800814 0.0024125085 0.006106442 0.005727616 -0.0045965325 -17.800814 0 1435300 -17.800814 -17.800814 0.00012050424 4.202669e-05 0.00013482964 0.00018465639 -17.800814 0 1435400 -17.800814 -17.800814 1.3495949e-06 -2.9397578e-06 8.9413123e-07 6.0944114e-06 -17.800814 0 1435414 -17.800814 -17.800814 -9.9228619e-09 -1.4808757e-08 -5.5245494e-09 -9.435279e-09 -17.800814 0 Loop time of 2.08872 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7995929359 -17.8008138055 -17.8008138055 Force two-norm initial, final = 0.195655 6.06958e-09 Force max component initial, final = 0.192254 1.12859e-09 Final line search alpha, max atom move = 0.5 5.64294e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9572 | 1.9572 | 1.9572 | 0.0 | 93.70 Neigh | 0.023198 | 0.023198 | 0.023198 | 0.0 | 1.11 Comm | 0.026489 | 0.026489 | 0.026489 | 0.0 | 1.27 Output | 0.00020123 | 0.00020123 | 0.00020123 | 0.0 | 0.01 Modify | 0.00097847 | 0.00097847 | 0.00097847 | 0.0 | 0.05 Other | | 0.08068 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1435414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435414 -17.790852 -17.790852 12.49227 -2.5418198 1.102733 38.915896 -17.790852 0 1435500 -17.791769 -17.791769 -0.68666153 0.78935029 -2.6004093 -0.24892562 -17.791769 0 1435600 -17.79178 -17.79178 -0.010852401 0.092195823 0.013943969 -0.138697 -17.79178 0 1435700 -17.79178 -17.79178 0.0041435083 0.076853159 0.073547078 -0.13796971 -17.79178 0 1435800 -17.791781 -17.791781 -0.0043437694 0.068559107 -0.17451982 0.092929406 -17.791781 0 1435900 -17.791782 -17.791782 0.043924213 0.019837409 0.055897035 0.056038194 -17.791782 0 1436000 -17.791782 -17.791782 -0.010095124 -0.01046654 -0.0058645183 -0.013954312 -17.791782 0 1436100 -17.791782 -17.791782 0.012511398 0.015091642 0.0051437215 0.017298832 -17.791782 0 1436200 -17.791782 -17.791782 -0.00060054779 -0.00097640457 -1.495218e-05 -0.00081028662 -17.791782 0 1436262 -17.791782 -17.791782 6.2400096e-07 1.874175e-05 -1.41977e-05 -2.6720469e-06 -17.791782 0 Loop time of 1.75761 on 1 procs for 848 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7908521265 -17.7917816037 -17.7917816037 Force two-norm initial, final = 0.168666 2.50053e-07 Force max component initial, final = 0.165644 7.98141e-08 Final line search alpha, max atom move = 0.5 3.9907e-08 Iterations, force evaluations = 848 1695 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6482 | 1.6482 | 1.6482 | 0.0 | 93.77 Neigh | 0.01909 | 0.01909 | 0.01909 | 0.0 | 1.09 Comm | 0.021571 | 0.021571 | 0.021571 | 0.0 | 1.23 Output | 0.00015426 | 0.00015426 | 0.00015426 | 0.0 | 0.01 Modify | 0.0017283 | 0.0017283 | 0.0017283 | 0.0 | 0.10 Other | | 0.0669 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1436262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436262 -17.783495 -17.783495 10.516781 -2.5038903 0.98077652 33.073455 -17.783495 0 1436300 -17.784115 -17.784115 -3.0718793 -1.0026426 -3.8980325 -4.3149627 -17.784115 0 1436400 -17.78417 -17.78417 -0.31278566 -0.38147 -0.15758694 -0.39930005 -17.78417 0 1436500 -17.784171 -17.784171 0.012978037 0.039018169 0.039834741 -0.039918801 -17.784171 0 1436600 -17.784171 -17.784171 0.001841366 0.0015044795 0.00085031619 0.0031693022 -17.784171 0 1436700 -17.784171 -17.784171 0.0016303182 0.00098508078 0.0032089152 0.00069695868 -17.784171 0 1436746 -17.784171 -17.784171 0.00035861811 0.00040768218 -0.00045623761 0.0011244097 -17.784171 0 Loop time of 1.04626 on 1 procs for 484 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 = -17.7834951751 -17.7841709639 -17.7841709639 Force two-norm initial, final = 0.143463 5.69761e-06 Force max component initial, final = 0.140839 4.7881e-06 Final line search alpha, max atom move = 1 4.7881e-06 Iterations, force evaluations = 484 967 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97135 | 0.97135 | 0.97135 | 0.0 | 92.84 Neigh | 0.020266 | 0.020266 | 0.020266 | 0.0 | 1.94 Comm | 0.014232 | 0.014232 | 0.014232 | 0.0 | 1.36 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.0010366 | 0.0010366 | 0.0010366 | 0.0 | 0.10 Other | | 0.03929 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1436746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436746 -17.777547 -17.777547 7.7670755 -2.8916146 0.3153147 25.877526 -17.777547 0 1436800 -17.777955 -17.777955 0.11633944 0.98393448 -1.0471643 0.41224817 -17.777955 0 1436900 -17.777981 -17.777981 -0.15116745 -0.21404897 -0.065485901 -0.17396746 -17.777981 0 1437000 -17.777981 -17.777981 0.010758454 0.010706137 0.0017940072 0.019775219 -17.777981 0 1437100 -17.777982 -17.777982 -0.032334809 -0.021936173 -0.0476238 -0.027444455 -17.777982 0 1437200 -17.777982 -17.777982 -0.00027867665 -0.00011522044 -0.00046410637 -0.00025670314 -17.777982 0 1437300 -17.777982 -17.777982 -0.0001864122 -0.00035504994 0.0001200742 -0.00032426084 -17.777982 0 1437400 -17.777982 -17.777982 -1.8375024e-06 -8.1529819e-06 -9.5424152e-06 1.218289e-05 -17.777982 0 1437452 -17.777982 -17.777982 3.4649048e-10 -7.592832e-08 1.1070824e-08 6.5896968e-08 -17.777982 0 Loop time of 1.45708 on 1 procs for 706 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7775466622 -17.7779815167 -17.7779815167 Force two-norm initial, final = 0.112692 3.68554e-09 Force max component initial, final = 0.110238 7.39957e-10 Final line search alpha, max atom move = 0.5 3.69978e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.371 | 1.371 | 1.371 | 0.0 | 94.09 Neigh | 0.011333 | 0.011333 | 0.011333 | 0.0 | 0.78 Comm | 0.017456 | 0.017456 | 0.017456 | 0.0 | 1.20 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.01 Modify | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.05 Other | | 0.05647 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1437452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437452 -17.772947 -17.772947 6.5704614 -1.8854454 0.6154253 20.981404 -17.772947 0 1437500 -17.773215 -17.773215 0.90214709 0.68728135 1.1292117 0.8899482 -17.773215 0 1437600 -17.773225 -17.773225 0.03489681 -0.061650748 0.00012622089 0.16621496 -17.773225 0 1437700 -17.773225 -17.773225 0.0055005417 0.010042785 0.017673002 -0.011214161 -17.773225 0 1437800 -17.773225 -17.773225 0.0032073727 0.011433308 -0.0014057182 -0.00040547179 -17.773225 0 1437900 -17.773225 -17.773225 -0.00073214985 0.00079134888 0.00090250716 -0.0038903056 -17.773225 0 1437922 -17.773225 -17.773225 0.00016711755 0.00053265409 5.5467702e-05 -8.6769147e-05 -17.773225 0 Loop time of 0.974009 on 1 procs for 470 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 = -17.7729472246 -17.7732254084 -17.7732254084 Force two-norm initial, final = 0.0911326 2.57684e-06 Force max component initial, final = 0.0894076 2.27042e-06 Final line search alpha, max atom move = 1 2.27042e-06 Iterations, force evaluations = 470 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91406 | 0.91406 | 0.91406 | 0.0 | 93.84 Neigh | 0.010871 | 0.010871 | 0.010871 | 0.0 | 1.12 Comm | 0.011899 | 0.011899 | 0.011899 | 0.0 | 1.22 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.05 Other | | 0.03662 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1437922 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437922 -17.769659 -17.769659 4.6977186 -1.4102934 0.43539292 15.068056 -17.769659 0 1438000 -17.769804 -17.769804 -0.0070070955 -0.005315144 -0.014055271 -0.0016508715 -17.769804 0 1438100 -17.769805 -17.769805 -0.0023584516 -0.033959882 -0.014485855 0.041370382 -17.769805 0 1438200 -17.769805 -17.769805 -0.0004262212 -0.00079649852 -0.00046427395 -1.7891126e-05 -17.769805 0 1438278 -17.769805 -17.769805 3.9326199e-05 3.9623498e-05 3.9432109e-05 3.892299e-05 -17.769805 0 Loop time of 0.687029 on 1 procs for 356 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7696590672 -17.769804694 -17.769804694 Force two-norm initial, final = 0.065474 3.865e-07 Force max component initial, final = 0.0642256 1.68924e-07 Final line search alpha, max atom move = 0.5 8.44621e-08 Iterations, force evaluations = 356 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64467 | 0.64467 | 0.64467 | 0.0 | 93.84 Neigh | 0.0072343 | 0.0072343 | 0.0072343 | 0.0 | 1.05 Comm | 0.0085483 | 0.0085483 | 0.0085483 | 0.0 | 1.24 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.05 Other | | 0.02616 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438278 -17.767619 -17.767619 2.9003881 -0.88700124 0.25822851 9.329937 -17.767619 0 1438300 -17.767669 -17.767669 0.11311345 0.069176265 0.14953059 0.1206335 -17.767669 0 1438400 -17.767676 -17.767676 0.0034219544 -0.048708904 0.085746452 -0.026771685 -17.767676 0 1438500 -17.767676 -17.767676 -4.4866337e-05 0.00051886046 5.9888877e-05 -0.00071334835 -17.767676 0 1438572 -17.767676 -17.767676 -4.3733747e-05 -5.3070643e-05 2.4801008e-05 -0.00010293161 -17.767676 0 Loop time of 0.587194 on 1 procs for 294 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 = -17.7676191902 -17.7676759294 -17.7676759294 Force two-norm initial, final = 0.0405473 5.35704e-07 Force max component initial, final = 0.0397751 4.38816e-07 Final line search alpha, max atom move = 1 4.38816e-07 Iterations, force evaluations = 294 587 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55431 | 0.55431 | 0.55431 | 0.0 | 94.40 Neigh | 0.0025272 | 0.0025272 | 0.0025272 | 0.0 | 0.43 Comm | 0.0070353 | 0.0070353 | 0.0070353 | 0.0 | 1.20 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.05 Other | | 0.02298 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438572 -17.7668 -17.7668 1.1705818 -0.34401514 0.086062916 3.7696976 -17.7668 0 1438600 -17.766808 -17.766808 0.42985002 0.011267155 0.64656765 0.63171524 -17.766808 0 1438700 -17.766809 -17.766809 -0.01534793 0.015456778 -0.016844803 -0.044655763 -17.766809 0 1438800 -17.766809 -17.766809 -6.7538891e-05 3.1867299e-05 -3.1458167e-05 -0.00020302581 -17.766809 0 1438818 -17.766809 -17.766809 -0.00024509941 -0.00037776652 -0.00030216755 -5.5364154e-05 -17.766809 0 Loop time of 0.485279 on 1 procs for 246 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7667995671 -17.7668089996 -17.7668089996 Force two-norm initial, final = 0.0163763 2.15315e-06 Force max component initial, final = 0.0160728 1.61076e-06 Final line search alpha, max atom move = 1 1.61076e-06 Iterations, force evaluations = 246 492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45713 | 0.45713 | 0.45713 | 0.0 | 94.20 Neigh | 0.0026252 | 0.0026252 | 0.0026252 | 0.0 | 0.54 Comm | 0.0064354 | 0.0064354 | 0.0064354 | 0.0 | 1.33 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00023675 | 0.00023675 | 0.00023675 | 0.0 | 0.05 Other | | 0.0188 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1438818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438818 -17.767189 -17.767189 -0.5049307 0.19425298 -0.081202532 -1.6278426 -17.767189 0 1438900 -17.767191 -17.767191 0.058165764 -0.029326675 0.041899992 0.16192397 -17.767191 0 1439000 -17.767191 -17.767191 0.0026492198 0.0069140743 -0.0033690723 0.0044026573 -17.767191 0 1439100 -17.767191 -17.767191 0.00022566841 0.0010161852 0.00069012264 -0.0010293026 -17.767191 0 1439179 -17.767191 -17.767191 -3.1175129e-06 -3.0281144e-06 -3.1443975e-06 -3.1800268e-06 -17.767191 0 Loop time of 0.766401 on 1 procs for 361 steps with 116 atoms 98.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7671890846 -17.7671908665 -17.7671908665 Force two-norm initial, final = 0.00709772 5.30052e-08 Force max component initial, final = 0.00694093 1.35593e-08 Final line search alpha, max atom move = 0.5 6.77963e-09 Iterations, force evaluations = 361 722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72641 | 0.72641 | 0.72641 | 0.0 | 94.78 Neigh | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.09 Comm | 0.0092607 | 0.0092607 | 0.0092607 | 0.0 | 1.21 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.05 Other | | 0.02958 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439179 -17.768794 -17.768794 -2.1398184 0.70836948 -0.24306408 -6.8847607 -17.768794 0 1439200 -17.768823 -17.768823 0.065013482 0.012900232 0.15610051 0.026039702 -17.768823 0 1439300 -17.768826 -17.768826 -0.050325278 0.063682521 -0.12287643 -0.091781929 -17.768826 0 1439400 -17.768826 -17.768826 -0.043683711 -0.072443039 0.052116422 -0.11072452 -17.768826 0 1439500 -17.768827 -17.768827 -0.025021816 -0.026988297 -0.026198504 -0.021878647 -17.768827 0 1439600 -17.768827 -17.768827 -0.0043085218 -0.028846478 0.026455237 -0.010534325 -17.768827 0 1439700 -17.768827 -17.768827 0.00044076453 -0.0003478175 0.0026258844 -0.0009557733 -17.768827 0 1439800 -17.768827 -17.768827 8.8239385e-05 8.2553084e-05 0.00019872283 -1.6557763e-05 -17.768827 0 1439805 -17.768827 -17.768827 -7.9740071e-07 2.0265251e-05 -3.7018779e-05 1.4361326e-05 -17.768827 0 Loop time of 1.34119 on 1 procs for 626 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 = -17.7687943015 -17.7688268623 -17.7688268623 Force two-norm initial, final = 0.0299504 3.22175e-07 Force max component initial, final = 0.0293552 1.57827e-07 Final line search alpha, max atom move = 1 1.57827e-07 Iterations, force evaluations = 626 1251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2687 | 1.2687 | 1.2687 | 0.0 | 94.60 Neigh | 0.0031593 | 0.0031593 | 0.0031593 | 0.0 | 0.24 Comm | 0.016409 | 0.016409 | 0.016409 | 0.0 | 1.22 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.05 Other | | 0.05215 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439805 -17.771639 -17.771639 -3.7477267 1.1780999 -0.40067642 -12.020604 -17.771639 0 1439900 -17.77174 -17.77174 -0.030892543 -0.032378709 -0.083835373 0.023536454 -17.77174 0 1440000 -17.77174 -17.77174 -0.04180622 -0.043894551 0.032219352 -0.11374346 -17.77174 0 1440100 -17.77174 -17.77174 -0.011440775 0.0060410712 -0.045395666 0.0050322702 -17.77174 0 1440200 -17.77174 -17.77174 0.019275865 0.019813633 0.025761265 0.012252697 -17.77174 0 1440300 -17.77174 -17.77174 -0.002402744 -0.0030543893 -0.0056942104 0.0015403676 -17.77174 0 1440400 -17.77174 -17.77174 0.0001290454 0.00071804393 0.0013505222 -0.0016814299 -17.77174 0 1440484 -17.77174 -17.77174 -0.00046038681 -0.00057210324 -0.00064244734 -0.00016660985 -17.77174 0 Loop time of 1.40176 on 1 procs for 679 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 = -17.77163887 -17.7717401251 -17.7717401251 Force two-norm initial, final = 0.0522636 3.78509e-06 Force max component initial, final = 0.0512487 2.73861e-06 Final line search alpha, max atom move = 1 2.73861e-06 Iterations, force evaluations = 679 1357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3261 | 1.3261 | 1.3261 | 0.0 | 94.60 Neigh | 0.0046558 | 0.0046558 | 0.0046558 | 0.0 | 0.33 Comm | 0.017196 | 0.017196 | 0.017196 | 0.0 | 1.23 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00068879 | 0.00068879 | 0.00068879 | 0.0 | 0.05 Other | | 0.05306 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1440484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440484 -17.775761 -17.775761 -5.3381709 1.5831064 -0.55334853 -17.04427 -17.775761 0 1440500 -17.775931 -17.775931 -4.2496674 -4.9532103 -4.1817759 -3.6140161 -17.775931 0 1440600 -17.775967 -17.775967 0.23677067 0.24496922 0.4018319 0.063510885 -17.775967 0 1440700 -17.775968 -17.775968 -0.099301406 -0.11421946 -0.14490362 -0.038781141 -17.775968 0 1440800 -17.775968 -17.775968 0.011982896 0.18132008 -0.029481432 -0.11588996 -17.775968 0 1440900 -17.775969 -17.775969 -0.00019964511 0.0048710463 0.015391255 -0.020861237 -17.775969 0 1441000 -17.775969 -17.775969 0.0023988461 -0.0015316478 0.0013578836 0.0073703026 -17.775969 0 1441100 -17.775969 -17.775969 0.0022473316 0.0028340278 0.0018752626 0.0020327045 -17.775969 0 1441196 -17.775969 -17.775969 1.4483099e-05 -0.00035021274 0.00032262016 7.1041878e-05 -17.775969 0 Loop time of 1.46649 on 1 procs for 712 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 = -17.7757611161 -17.7759689211 -17.7759689211 Force two-norm initial, final = 0.0740655 3.05812e-06 Force max component initial, final = 0.0726549 1.49248e-06 Final line search alpha, max atom move = 1 1.49248e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3791 | 1.3791 | 1.3791 | 0.0 | 94.04 Neigh | 0.011773 | 0.011773 | 0.011773 | 0.0 | 0.80 Comm | 0.018637 | 0.018637 | 0.018637 | 0.0 | 1.27 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.05 Other | | 0.05613 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1441196 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441196 -17.781209 -17.781209 -6.9123191 1.9018477 -0.69575475 -21.94305 -17.781209 0 1441200 -17.781317 -17.781317 2.6884437 10.697007 19.611842 -22.243518 -17.781317 0 1441300 -17.781559 -17.781559 0.036354781 0.12498367 0.042674034 -0.058593359 -17.781559 0 1441400 -17.781561 -17.781561 0.0058448857 -0.013940553 0.077531805 -0.046056595 -17.781561 0 1441500 -17.781561 -17.781561 0.0005205544 0.0011804133 0.0020922774 -0.0017110275 -17.781561 0 1441600 -17.781561 -17.781561 1.1980646e-06 -3.4620606e-05 -9.7705083e-06 4.7985308e-05 -17.781561 0 1441700 -17.781561 -17.781561 6.0997624e-09 1.1647493e-07 -3.4625609e-08 -6.3550028e-08 -17.781561 0 1441740 -17.781561 -17.781561 -6.2617855e-09 -1.986729e-08 3.5450428e-08 -3.4368494e-08 -17.781561 0 Loop time of 1.12271 on 1 procs for 544 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 = -17.7812088823 -17.7815606593 -17.7815606593 Force two-norm initial, final = 0.0952937 5.39249e-10 Force max component initial, final = 0.0935156 1.5104e-10 Final line search alpha, max atom move = 1 1.5104e-10 Iterations, force evaluations = 544 1085 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0505 | 1.0505 | 1.0505 | 0.0 | 93.57 Neigh | 0.014558 | 0.014558 | 0.014558 | 0.0 | 1.30 Comm | 0.014647 | 0.014647 | 0.014647 | 0.0 | 1.30 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00052524 | 0.00052524 | 0.00052524 | 0.0 | 0.05 Other | | 0.04236 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1441740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441740 -17.788096 -17.788096 -7.744638 3.044426 -0.67173194 -25.606608 -17.788096 0 1441800 -17.788586 -17.788586 -0.18487299 -0.23947711 -0.21712907 -0.098012787 -17.788586 0 1441900 -17.7886 -17.7886 -0.14234044 -0.14241662 -0.14342406 -0.14118064 -17.7886 0 1442000 -17.788601 -17.788601 -0.23205143 -0.097092509 -0.29939911 -0.29966268 -17.788601 0 1442100 -17.788603 -17.788603 -0.040968001 -0.014398996 -0.080041801 -0.028463206 -17.788603 0 1442200 -17.788605 -17.788605 0.0026444278 0.024950005 -0.04790607 0.030889348 -17.788605 0 1442300 -17.788605 -17.788605 -0.002030985 -0.0031074447 -0.00084683491 -0.0021386753 -17.788605 0 1442400 -17.788605 -17.788605 0.0082169683 0.0022268778 0.014458511 0.0079655167 -17.788605 0 1442500 -17.788605 -17.788605 -0.0007074425 -0.00097050489 -0.00079429457 -0.00035752804 -17.788605 0 1442600 -17.788605 -17.788605 8.7676972e-06 5.3923443e-06 2.3757073e-06 1.853504e-05 -17.788605 0 1442603 -17.788605 -17.788605 2.0747312e-05 2.6934177e-05 6.5456589e-06 2.8762099e-05 -17.788605 0 Loop time of 1.79158 on 1 procs for 863 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 = -17.7880959168 -17.7886052161 -17.7886052161 Force two-norm initial, final = 0.111632 1.70838e-07 Force max component initial, final = 0.109096 1.22542e-07 Final line search alpha, max atom move = 1 1.22542e-07 Iterations, force evaluations = 863 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6782 | 1.6782 | 1.6782 | 0.0 | 93.67 Neigh | 0.021705 | 0.021705 | 0.021705 | 0.0 | 1.21 Comm | 0.023226 | 0.023226 | 0.023226 | 0.0 | 1.30 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.05 Other | | 0.06747 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 49 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 : 1442603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442603 -17.796354 -17.796354 -9.9692134 2.1201107 -0.92967161 -31.098079 -17.796354 0 1442700 -17.797087 -17.797087 1.5028872 3.0247038 0.2532465 1.2307113 -17.797087 0 1442800 -17.797091 -17.797091 -0.21121333 -0.086448049 -0.19461912 -0.35257282 -17.797091 0 1442900 -17.797092 -17.797092 0.095877696 0.16260472 -0.028579624 0.15360799 -17.797092 0 1443000 -17.797093 -17.797093 0.05665269 -0.038582177 0.13883996 0.069700282 -17.797093 0 1443100 -17.797093 -17.797093 -0.0012436432 -0.0021403379 -1.5741523e-05 -0.0015748502 -17.797093 0 1443200 -17.797093 -17.797093 0.00027412447 0.00062121899 -0.00028017107 0.0004813255 -17.797093 0 1443300 -17.797093 -17.797093 8.2332667e-05 -0.00015016654 0.0003345686 6.2595941e-05 -17.797093 0 1443400 -17.797093 -17.797093 -2.5633161e-05 -6.2319326e-05 -8.0188231e-06 -6.5613341e-06 -17.797093 0 1443427 -17.797093 -17.797093 2.7392417e-07 -2.2389313e-07 8.336174e-07 2.1204823e-07 -17.797093 0 Loop time of 1.69437 on 1 procs for 824 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 = -17.7963537585 -17.7970926852 -17.7970926852 Force two-norm initial, final = 0.134831 1.18694e-08 Force max component initial, final = 0.132448 3.54907e-09 Final line search alpha, max atom move = 1 3.54907e-09 Iterations, force evaluations = 824 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5884 | 1.5884 | 1.5884 | 0.0 | 93.75 Neigh | 0.018502 | 0.018502 | 0.018502 | 0.0 | 1.09 Comm | 0.021041 | 0.021041 | 0.021041 | 0.0 | 1.24 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.01 Modify | 0.00081801 | 0.00081801 | 0.00081801 | 0.0 | 0.05 Other | | 0.06547 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 48 Dangerous builds = 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 : 1443427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443427 -17.80603 -17.80603 -10.982054 2.6786906 -0.73740697 -34.887444 -17.80603 0 1443500 -17.806973 -17.806973 0.24734114 0.11490108 0.14653249 0.48058984 -17.806973 0 1443600 -17.806993 -17.806993 -0.15793749 -0.14194971 -0.085960717 -0.24590205 -17.806993 0 1443700 -17.806993 -17.806993 -0.060555078 -0.019753882 -0.080558308 -0.081353044 -17.806993 0 1443800 -17.806993 -17.806993 0.00014996945 0.00020711171 -0.00049167037 0.00073446701 -17.806993 0 1443900 -17.806993 -17.806993 1.0810817e-05 1.1766034e-05 8.1828267e-06 1.248359e-05 -17.806993 0 1444000 -17.806993 -17.806993 4.7149152e-05 6.5828052e-05 2.624608e-05 4.9373324e-05 -17.806993 0 1444088 -17.806993 -17.806993 2.4786902e-08 5.4913052e-08 1.3523748e-07 -1.1578982e-07 -17.806993 0 Loop time of 1.35386 on 1 procs for 661 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8060297699 -17.8069933275 -17.8069933275 Force two-norm initial, final = 0.151307 9.67572e-10 Force max component initial, final = 0.148524 5.75485e-10 Final line search alpha, max atom move = 0.5 2.87743e-10 Iterations, force evaluations = 661 1321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2607 | 1.2607 | 1.2607 | 0.0 | 93.12 Neigh | 0.022295 | 0.022295 | 0.022295 | 0.0 | 1.65 Comm | 0.017395 | 0.017395 | 0.017395 | 0.0 | 1.28 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00063658 | 0.00063658 | 0.00063658 | 0.0 | 0.05 Other | | 0.0527 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1444088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444088 -17.817089 -17.817089 -11.829661 2.6246159 -0.90291065 -37.210687 -17.817089 0 1444100 -17.81801 -17.81801 -1.2460239 -0.24736274 -1.7398446 -1.7508643 -17.81801 0 1444200 -17.818238 -17.818238 0.11753191 0.074433137 0.10555041 0.17261218 -17.818238 0 1444300 -17.818242 -17.818242 -0.098246258 -0.11893112 -0.1695861 -0.0062215495 -17.818242 0 1444400 -17.818242 -17.818242 -0.027931535 -0.062092248 -0.061240272 0.039537914 -17.818242 0 1444500 -17.818242 -17.818242 -0.097411139 -0.016356604 -0.16969478 -0.10618203 -17.818242 0 1444600 -17.818242 -17.818242 -0.014367132 -0.0082614602 -0.011930356 -0.022909581 -17.818242 0 1444700 -17.818242 -17.818242 -0.0051867175 -0.0046736944 -0.0041326499 -0.006753808 -17.818242 0 1444800 -17.818242 -17.818242 0.0011394551 -0.00091895557 -0.00075974455 0.0050970654 -17.818242 0 1444900 -17.818242 -17.818242 0.00031754162 0.00017157539 -0.00040374542 0.0011847949 -17.818242 0 1445000 -17.818242 -17.818242 4.8848152e-05 -0.0015571388 0.00031037547 0.0013933078 -17.818242 0 1445007 -17.818242 -17.818242 -0.00014509838 -0.00012607982 -0.00033948473 3.0269431e-05 -17.818242 0 Loop time of 1.95459 on 1 procs for 919 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 = -17.8170893397 -17.8182423378 -17.8182423378 Force two-norm initial, final = 0.161408 2.19376e-06 Force max component initial, final = 0.158338 1.44389e-06 Final line search alpha, max atom move = 1 1.44389e-06 Iterations, force evaluations = 919 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8312 | 1.8312 | 1.8312 | 0.0 | 93.68 Neigh | 0.021983 | 0.021983 | 0.021983 | 0.0 | 1.12 Comm | 0.024378 | 0.024378 | 0.024378 | 0.0 | 1.25 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.00095153 | 0.00095153 | 0.00095153 | 0.0 | 0.05 Other | | 0.07594 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 1445007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445007 -17.829167 -17.829167 -12.975433 1.483873 -1.3269301 -39.083241 -17.829167 0 1445100 -17.830427 -17.830427 -1.3569477 1.7884368 -0.71423796 -5.145042 -17.830427 0 1445200 -17.830452 -17.830452 0.16543332 0.20197551 -0.12778946 0.4221139 -17.830452 0 1445300 -17.830454 -17.830454 0.065587748 0.10887821 -0.01816965 0.10605469 -17.830454 0 1445400 -17.830454 -17.830454 -0.024709264 -0.034723546 -0.036910248 -0.0024939991 -17.830454 0 1445500 -17.830454 -17.830454 0.066941378 0.044651661 0.070953755 0.085218717 -17.830454 0 1445600 -17.830454 -17.830454 -0.018196273 -0.0049850762 0.037817387 -0.08742113 -17.830454 0 1445700 -17.830454 -17.830454 -0.0068287505 -0.0076642436 -0.015411717 0.0025897093 -17.830454 0 1445800 -17.830454 -17.830454 -4.0721604e-06 3.8901551e-05 -0.00018129929 0.00013018126 -17.830454 0 1445866 -17.830454 -17.830454 0.00013159996 8.0575869e-05 -1.3632881e-05 0.00032785689 -17.830454 0 Loop time of 1.76735 on 1 procs for 859 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 = -17.8291669801 -17.8304542911 -17.8304542911 Force two-norm initial, final = 0.169267 1.52041e-06 Force max component initial, final = 0.166219 1.39442e-06 Final line search alpha, max atom move = 1 1.39442e-06 Iterations, force evaluations = 859 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.651 | 1.651 | 1.651 | 0.0 | 93.42 Neigh | 0.024988 | 0.024988 | 0.024988 | 0.0 | 1.41 Comm | 0.022751 | 0.022751 | 0.022751 | 0.0 | 1.29 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00085545 | 0.00085545 | 0.00085545 | 0.0 | 0.05 Other | | 0.06758 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 57 Dangerous builds = 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 : 1445866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445866 -17.841572 -17.841572 -13.719494 -1.2838644 -0.38076901 -39.493848 -17.841572 0 1445900 -17.84273 -17.84273 2.8645759 -0.065360278 5.38606 3.2730281 -17.84273 0 1446000 -17.842847 -17.842847 0.099172203 0.051602767 0.066177959 0.17973588 -17.842847 0 1446100 -17.842852 -17.842852 -0.045172555 -0.061662098 -0.047037613 -0.026817953 -17.842852 0 1446200 -17.842852 -17.842852 -0.0033448626 0.042095718 0.012698572 -0.064828878 -17.842852 0 1446300 -17.842852 -17.842852 -0.006841195 -0.035607887 -0.0071538389 0.022238141 -17.842852 0 1446400 -17.842852 -17.842852 -0.012733368 -0.032788424 -0.013846799 0.0084351182 -17.842852 0 1446500 -17.842852 -17.842852 -0.0061837492 -0.014608942 -0.0051848154 0.0012425096 -17.842852 0 1446586 -17.842852 -17.842852 -0.00040530183 0.00019810064 -0.00083544145 -0.00057856467 -17.842852 0 Loop time of 1.45607 on 1 procs for 720 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 = -17.841571542 -17.842852005 -17.842852005 Force two-norm initial, final = 0.170798 4.49701e-06 Force max component initial, final = 0.167875 3.54951e-06 Final line search alpha, max atom move = 1 3.54951e-06 Iterations, force evaluations = 720 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3575 | 1.3575 | 1.3575 | 0.0 | 93.23 Neigh | 0.024746 | 0.024746 | 0.024746 | 0.0 | 1.70 Comm | 0.01848 | 0.01848 | 0.01848 | 0.0 | 1.27 Output | 0.00013876 | 0.00013876 | 0.00013876 | 0.0 | 0.01 Modify | 0.00073838 | 0.00073838 | 0.00073838 | 0.0 | 0.05 Other | | 0.0545 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 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 : 1446586 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446586 -17.853049 -17.853049 -12.087882 -1.7915946 0.55760044 -35.029653 -17.853049 0 1446600 -17.85387 -17.85387 -0.56721703 -1.9064922 -1.7615735 1.9664146 -17.85387 0 1446700 -17.854058 -17.854058 0.33554934 0.20156979 0.17679877 0.62827947 -17.854058 0 1446800 -17.854061 -17.854061 -0.02278381 0.084833208 -0.041303866 -0.11188077 -17.854061 0 1446900 -17.854061 -17.854061 0.072633939 -0.14492833 0.18266441 0.18016574 -17.854061 0 1447000 -17.854061 -17.854061 0.0056849102 -0.028864611 0.040809055 0.005110286 -17.854061 0 1447100 -17.854061 -17.854061 0.0030572371 0.0016709534 0.011184018 -0.0036832596 -17.854061 0 1447200 -17.854061 -17.854061 0.0012319657 0.0077653485 -0.0053187825 0.0012493312 -17.854061 0 1447300 -17.854061 -17.854061 0.00057302796 0.012906405 -9.2402947e-05 -0.011094919 -17.854061 0 1447400 -17.854061 -17.854061 1.9030208e-06 -2.0822104e-06 3.6060157e-05 -2.8268885e-05 -17.854061 0 1447500 -17.854061 -17.854061 9.554353e-08 5.3070933e-07 9.1899383e-08 -3.3597812e-07 -17.854061 0 1447537 -17.854061 -17.854061 -6.2477359e-08 -6.5003656e-08 -8.0030668e-09 -1.1442535e-07 -17.854061 0 Loop time of 1.90203 on 1 procs for 951 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 = -17.8530492528 -17.8540611938 -17.8540611938 Force two-norm initial, final = 0.151615 5.64292e-10 Force max component initial, final = 0.148823 4.86174e-10 Final line search alpha, max atom move = 1 4.86174e-10 Iterations, force evaluations = 951 1901 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7826 | 1.7826 | 1.7826 | 0.0 | 93.72 Neigh | 0.020982 | 0.020982 | 0.020982 | 0.0 | 1.10 Comm | 0.024097 | 0.024097 | 0.024097 | 0.0 | 1.27 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00093746 | 0.00093746 | 0.00093746 | 0.0 | 0.05 Other | | 0.07324 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1447537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447537 -17.861862 -17.861862 -8.7991788 -2.4825991 2.0119365 -25.926874 -17.861862 0 1447600 -17.862395 -17.862395 -0.87930892 -1.1857232 -0.76343668 -0.68876685 -17.862395 0 1447700 -17.86241 -17.86241 -0.043396659 0.040557663 -0.12066553 -0.050082107 -17.86241 0 1447800 -17.86241 -17.86241 -0.0048364229 -0.0015813768 -0.013503298 0.00057540578 -17.86241 0 1447900 -17.86241 -17.86241 -0.0034066678 -0.0063880689 -0.002866612 -0.00096532264 -17.86241 0 1448000 -17.86241 -17.86241 0.00041582108 -0.00035145711 0.0013111005 0.00028781985 -17.86241 0 1448100 -17.86241 -17.86241 -0.00023865209 -0.00015317185 -0.00040716557 -0.00015561884 -17.86241 0 1448101 -17.86241 -17.86241 0.00012198475 0.00037118465 -0.00021642136 0.00021119097 -17.86241 0 Loop time of 1.24278 on 1 procs for 564 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 = -17.8618618063 -17.8624100455 -17.8624100455 Force two-norm initial, final = 0.112882 2.03954e-06 Force max component initial, final = 0.110102 1.57573e-06 Final line search alpha, max atom move = 1 1.57573e-06 Iterations, force evaluations = 564 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1598 | 1.1598 | 1.1598 | 0.0 | 93.32 Neigh | 0.019814 | 0.019814 | 0.019814 | 0.0 | 1.59 Comm | 0.015404 | 0.015404 | 0.015404 | 0.0 | 1.24 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.05 Other | | 0.04711 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 45 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 : 1448101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448101 -17.866329 -17.866329 -4.6083503 -4.8076867 3.5807756 -12.59814 -17.866329 0 1448200 -17.866455 -17.866455 0.0034068596 0.0075467554 -0.006407404 0.0090812273 -17.866455 0 1448300 -17.866455 -17.866455 -0.033525241 -0.074067111 -0.0015769883 -0.024931623 -17.866455 0 1448400 -17.866455 -17.866455 -0.001258548 -0.0026091405 -0.00041115114 -0.00075535225 -17.866455 0 1448500 -17.866455 -17.866455 0.0008970781 0.0038183945 0.00018543224 -0.0013125925 -17.866455 0 1448600 -17.866455 -17.866455 0.0015072988 0.0020746457 0.00055638423 0.0018908666 -17.866455 0 1448700 -17.866455 -17.866455 -0.00026373814 -0.0012586995 8.9373627e-05 0.00037811142 -17.866455 0 1448800 -17.866455 -17.866455 -0.00024172621 -0.00027162281 -0.00017129209 -0.00028226372 -17.866455 0 1448825 -17.866455 -17.866455 5.8482644e-08 -3.6800084e-06 8.4556938e-06 -4.6002375e-06 -17.866455 0 Loop time of 1.44292 on 1 procs for 724 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8663286337 -17.8664549081 -17.8664549081 Force two-norm initial, final = 0.0601073 1.10873e-07 Force max component initial, final = 0.0534837 3.58893e-08 Final line search alpha, max atom move = 0.5 1.79446e-08 Iterations, force evaluations = 724 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.361 | 1.361 | 1.361 | 0.0 | 94.33 Neigh | 0.0080311 | 0.0080311 | 0.0080311 | 0.0 | 0.56 Comm | 0.017305 | 0.017305 | 0.017305 | 0.0 | 1.20 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.05 Other | | 0.05572 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 1448825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448825 -17.865664 -17.865664 0.83868307 -5.8380992 5.3017807 3.0523676 -17.865664 0 1448900 -17.865674 -17.865674 -0.049932293 -0.16317158 0.036073172 -0.02269847 -17.865674 0 1449000 -17.865674 -17.865674 -0.0032364918 -0.0012106186 -0.0052436293 -0.0032552276 -17.865674 0 1449100 -17.865674 -17.865674 0.00032701426 0.00031730338 0.00011391442 0.00054982499 -17.865674 0 1449171 -17.865674 -17.865674 -3.0949091e-05 -0.00041434529 0.00069212257 -0.00037062456 -17.865674 0 Loop time of 0.708233 on 1 procs for 346 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8656637344 -17.8656739955 -17.8656739955 Force two-norm initial, final = 0.0359826 3.78402e-06 Force max component initial, final = 0.0247812 2.93761e-06 Final line search alpha, max atom move = 1 2.93761e-06 Iterations, force evaluations = 346 692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67044 | 0.67044 | 0.67044 | 0.0 | 94.66 Neigh | 0.0016658 | 0.0016658 | 0.0016658 | 0.0 | 0.24 Comm | 0.0083797 | 0.0083797 | 0.0083797 | 0.0 | 1.18 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.01 Modify | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.05 Other | | 0.02733 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 4 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449171 -17.860632 -17.860632 5.7646574 -6.3121457 6.5439026 17.062215 -17.860632 0 1449200 -17.860831 -17.860831 0.050593037 0.2261024 1.4344035 -1.5087268 -17.860831 0 1449300 -17.860844 -17.860844 -0.0035624363 -0.11538663 -0.011172496 0.11587181 -17.860844 0 1449400 -17.860846 -17.860846 0.014729786 0.077131979 0.056828238 -0.089770859 -17.860846 0 1449500 -17.860847 -17.860847 0.00077883713 0.050491586 -0.0035364438 -0.044618631 -17.860847 0 1449600 -17.860847 -17.860847 -0.011203222 -0.016428914 -0.015749409 -0.0014313418 -17.860847 0 1449700 -17.860847 -17.860847 0.00062582225 0.000718295 0.00065581301 0.00050335873 -17.860847 0 1449800 -17.860847 -17.860847 -5.8209492e-06 7.0629975e-06 9.7045184e-06 -3.4230363e-05 -17.860847 0 1449877 -17.860847 -17.860847 2.2619642e-10 2.4538408e-07 -2.2173528e-07 -2.2970214e-08 -17.860847 0 Loop time of 1.41238 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8606317533 -17.8608465895 -17.8608465895 Force two-norm initial, final = 0.0832445 2.67685e-08 Force max component initial, final = 0.0724266 6.23663e-09 Final line search alpha, max atom move = 0.5 3.11832e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3304 | 1.3304 | 1.3304 | 0.0 | 94.20 Neigh | 0.0080986 | 0.0080986 | 0.0080986 | 0.0 | 0.57 Comm | 0.017521 | 0.017521 | 0.017521 | 0.0 | 1.24 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00069547 | 0.00069547 | 0.00069547 | 0.0 | 0.05 Other | | 0.05552 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1449877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449877 -17.853009 -17.853009 9.4406176 -5.2904479 7.0257644 26.586536 -17.853009 0 1449900 -17.853442 -17.853442 -0.39462476 -0.53413409 -0.52962848 -0.1201117 -17.853442 0 1450000 -17.853501 -17.853501 0.028906848 0.11891964 -0.04374486 0.011545762 -17.853501 0 1450100 -17.853502 -17.853502 0.011644708 -0.0075464094 0.027272488 0.015208044 -17.853502 0 1450200 -17.853502 -17.853502 0.008290922 0.0032669 0.012746042 0.0088598237 -17.853502 0 1450300 -17.853502 -17.853502 -0.0035974273 -0.0026336699 -0.004901635 -0.0032569769 -17.853502 0 1450400 -17.853502 -17.853502 0.0004126983 -0.0013834746 -0.00097800715 0.0035995766 -17.853502 0 1450500 -17.853502 -17.853502 0.00016208261 0.0001379152 0.00036911381 -2.07812e-05 -17.853502 0 1450576 -17.853502 -17.853502 0.00012167643 0.00019670605 7.5278894e-05 9.3044337e-05 -17.853502 0 Loop time of 1.36096 on 1 procs for 699 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 = -17.8530085721 -17.8535018426 -17.8535018426 Force two-norm initial, final = 0.120837 1.0175e-06 Force max component initial, final = 0.112876 8.35507e-07 Final line search alpha, max atom move = 1 8.35507e-07 Iterations, force evaluations = 699 1397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2725 | 1.2725 | 1.2725 | 0.0 | 93.50 Neigh | 0.018093 | 0.018093 | 0.018093 | 0.0 | 1.33 Comm | 0.017185 | 0.017185 | 0.017185 | 0.0 | 1.26 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.05 Other | | 0.05238 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1450576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450576 -17.860108 -17.860108 -7.8298213 -1.5255503 0.12647677 -22.09039 -17.860108 0 1450600 -17.860451 -17.860451 -0.23646597 -0.28870851 -0.62542285 0.20473346 -17.860451 0 1450700 -17.860497 -17.860497 0.21395338 0.52822256 0.12971428 -0.016076699 -17.860497 0 1450800 -17.860497 -17.860497 0.087754642 -0.0037467861 0.073338086 0.19367263 -17.860497 0 1450900 -17.860497 -17.860497 -0.0004219104 0.0018555297 -0.0016405187 -0.0014807422 -17.860497 0 1450948 -17.860497 -17.860497 2.4374484e-06 -2.7259645e-06 1.0682952e-05 -6.4464218e-07 -17.860497 0 Loop time of 0.786245 on 1 procs for 372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8601080628 -17.8604971027 -17.8604971027 Force two-norm initial, final = 0.0957029 5.90814e-07 Force max component initial, final = 0.0938135 1.2873e-07 Final line search alpha, max atom move = 0.5 6.43652e-08 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72694 | 0.72694 | 0.72694 | 0.0 | 92.46 Neigh | 0.018502 | 0.018502 | 0.018502 | 0.0 | 2.35 Comm | 0.010415 | 0.010415 | 0.010415 | 0.0 | 1.32 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.04 Other | | 0.02996 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 46 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1450948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450948 -17.852224 -17.852224 9.6508198 -6.6986707 7.7814584 27.869672 -17.852224 0 1451000 -17.852735 -17.852735 -0.019094056 -0.34543509 -0.22018967 0.50834259 -17.852735 0 1451100 -17.852761 -17.852761 -0.055821911 -0.017150116 -0.042639125 -0.10767649 -17.852761 0 1451200 -17.852762 -17.852762 0.071953969 0.095317293 0.13024278 -0.0096981656 -17.852762 0 1451300 -17.852762 -17.852762 0.015331364 0.03371813 0.031955224 -0.019679263 -17.852762 0 1451400 -17.852762 -17.852762 -0.022447232 -0.019958119 -0.0082853492 -0.039098227 -17.852762 0 1451500 -17.852762 -17.852762 -8.7148495e-05 -0.00075410789 -0.0022561184 0.0027487808 -17.852762 0 1451600 -17.852762 -17.852762 1.5332066e-05 1.5611177e-05 1.9351512e-05 1.103351e-05 -17.852762 0 1451654 -17.852762 -17.852762 -4.6472869e-08 -5.8020692e-08 -3.0553637e-08 -5.0844278e-08 -17.852762 0 Loop time of 1.49003 on 1 procs for 706 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8522239367 -17.8527621327 -17.8527621327 Force two-norm initial, final = 0.128112 1.59083e-08 Force max component initial, final = 0.118326 3.41803e-09 Final line search alpha, max atom move = 0.5 1.70901e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4013 | 1.4013 | 1.4013 | 0.0 | 94.04 Neigh | 0.013302 | 0.013302 | 0.013302 | 0.0 | 0.89 Comm | 0.018011 | 0.018011 | 0.018011 | 0.0 | 1.21 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.05 Other | | 0.05662 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1451654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451654 -17.844235 -17.844235 10.036753 -5.8905965 7.0497534 28.951101 -17.844235 0 1451700 -17.844773 -17.844773 0.034914949 0.57764199 -0.15695377 -0.31594337 -17.844773 0 1451800 -17.844803 -17.844803 0.002415011 0.0024394394 -0.0082538996 0.013059493 -17.844803 0 1451900 -17.844803 -17.844803 -0.041949008 -0.085107907 -0.013359428 -0.027379691 -17.844803 0 1452000 -17.844803 -17.844803 -0.00035756338 -0.0018019241 0.0034914704 -0.0027622364 -17.844803 0 1452100 -17.844803 -17.844803 0.022126504 0.016258935 0.046603116 0.0035174602 -17.844803 0 1452200 -17.844803 -17.844803 -0.00025533518 -7.7727091e-05 -0.00085525639 0.00016697794 -17.844803 0 1452300 -17.844803 -17.844803 4.5129155e-05 1.8558151e-05 0.00013784313 -2.1013815e-05 -17.844803 0 1452346 -17.844803 -17.844803 -9.9022076e-05 -0.00017701376 -0.00011388404 -6.1684297e-06 -17.844803 0 Loop time of 1.48416 on 1 procs for 692 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 = -17.8442348928 -17.8448032343 -17.8448032343 Force two-norm initial, final = 0.131078 9.33143e-07 Force max component initial, final = 0.122953 7.52093e-07 Final line search alpha, max atom move = 1 7.52093e-07 Iterations, force evaluations = 692 1383 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3922 | 1.3922 | 1.3922 | 0.0 | 93.80 Neigh | 0.016525 | 0.016525 | 0.016525 | 0.0 | 1.11 Comm | 0.01807 | 0.01807 | 0.01807 | 0.0 | 1.22 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.01 Modify | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.05 Other | | 0.05648 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1452346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452346 -17.836959 -17.836959 9.3071015 -4.9549025 6.007792 26.868415 -17.836959 0 1452400 -17.837419 -17.837419 -0.036520568 -1.3471723 -3.616849 4.8544595 -17.837419 0 1452500 -17.837444 -17.837444 -0.025759664 0.019896724 -0.056841248 -0.040334469 -17.837444 0 1452600 -17.837444 -17.837444 -0.0075733705 -0.018116917 0.015320546 -0.019923741 -17.837444 0 1452700 -17.837444 -17.837444 9.803501e-05 0.00064158344 -0.00083468882 0.00048721041 -17.837444 0 1452800 -17.837444 -17.837444 -0.0022808082 0.0071596819 0.0047379777 -0.018740084 -17.837444 0 1452900 -17.837444 -17.837444 0.00036387928 -0.00029362355 -0.00071023721 0.0020954986 -17.837444 0 1453000 -17.837444 -17.837444 -0.00032152682 -0.00018912044 -6.022504e-05 -0.00071523498 -17.837444 0 1453100 -17.837444 -17.837444 -7.7225687e-06 -7.8479428e-06 1.910887e-05 -3.4428634e-05 -17.837444 0 1453200 -17.837444 -17.837444 9.2261977e-07 2.1374917e-07 1.3065232e-06 1.2475869e-06 -17.837444 0 1453300 -17.837444 -17.837444 -2.2767514e-08 -5.7751304e-08 -1.4828093e-08 4.2768555e-09 -17.837444 0 1453400 -17.837444 -17.837444 1.3107471e-10 1.2039252e-09 -3.4242832e-10 -4.6827279e-10 -17.837444 0 1453415 -17.837444 -17.837444 -8.0029443e-12 -3.9112069e-11 -2.6529902e-11 4.1633139e-11 -17.837444 0 Loop time of 2.18524 on 1 procs for 1069 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8369593863 -17.837444373 -17.837444373 Force two-norm initial, final = 0.120752 2.92726e-12 Force max component initial, final = 0.114143 5.52029e-13 Final line search alpha, max atom move = 0.5 2.76014e-13 Iterations, force evaluations = 1069 2135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0586 | 2.0586 | 2.0586 | 0.0 | 94.21 Neigh | 0.015025 | 0.015025 | 0.015025 | 0.0 | 0.69 Comm | 0.026331 | 0.026331 | 0.026331 | 0.0 | 1.20 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.01 Modify | 0.0010853 | 0.0010853 | 0.0010853 | 0.0 | 0.05 Other | | 0.08397 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1453415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453415 -17.830834 -17.830834 7.5340129 -4.6330509 4.4919036 22.743186 -17.830834 0 1453500 -17.831178 -17.831178 -0.068240927 -0.096060193 0.011313797 -0.11997638 -17.831178 0 1453600 -17.831181 -17.831181 0.0065963415 0.058846455 -0.037840315 -0.0012171152 -17.831181 0 1453700 -17.831181 -17.831181 -8.5218801e-05 -0.023180636 0.033365347 -0.010440368 -17.831181 0 1453774 -17.831181 -17.831181 -4.625854e-06 0.00046457799 -0.00044347477 -3.4980778e-05 -17.831181 0 Loop time of 0.770961 on 1 procs for 359 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 = -17.830833546 -17.8311808253 -17.8311808253 Force two-norm initial, final = 0.102053 3.42549e-06 Force max component initial, final = 0.0966471 1.97486e-06 Final line search alpha, max atom move = 1 1.97486e-06 Iterations, force evaluations = 359 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72392 | 0.72392 | 0.72392 | 0.0 | 93.90 Neigh | 0.0078354 | 0.0078354 | 0.0078354 | 0.0 | 1.02 Comm | 0.0093615 | 0.0093615 | 0.0093615 | 0.0 | 1.21 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.05 Other | | 0.02942 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1453774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453774 -17.826047 -17.826047 6.5505633 -2.517221 4.1329094 18.036002 -17.826047 0 1453800 -17.82625 -17.82625 -0.90771393 1.8823188 -3.2865495 -1.3189111 -17.82625 0 1453900 -17.826265 -17.826265 0.024636804 -0.13640048 0.39844351 -0.18813262 -17.826265 0 1454000 -17.826266 -17.826266 -0.17082602 -0.24748192 -0.06344885 -0.20154729 -17.826266 0 1454100 -17.826266 -17.826266 0.019993301 0.010540636 -0.0086315854 0.058070854 -17.826266 0 1454200 -17.826266 -17.826266 0.0028742907 -0.0048639919 -0.0052721451 0.018759009 -17.826266 0 1454300 -17.826266 -17.826266 -0.015787304 0.00074944977 -0.01645758 -0.03165378 -17.826266 0 1454400 -17.826266 -17.826266 0.0013396142 0.0013420002 0.0012457817 0.0014310606 -17.826266 0 1454489 -17.826266 -17.826266 -1.5242394e-07 8.1174333e-06 -5.6401916e-06 -2.9345135e-06 -17.826266 0 Loop time of 1.47757 on 1 procs for 715 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8260468425 -17.8262661409 -17.8262661409 Force two-norm initial, final = 0.0806202 7.62424e-08 Force max component initial, final = 0.0766629 3.45123e-08 Final line search alpha, max atom move = 0.5 1.72561e-08 Iterations, force evaluations = 715 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3953 | 1.3953 | 1.3953 | 0.0 | 94.43 Neigh | 0.0077901 | 0.0077901 | 0.0077901 | 0.0 | 0.53 Comm | 0.017474 | 0.017474 | 0.017474 | 0.0 | 1.18 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.00073314 | 0.00073314 | 0.00073314 | 0.0 | 0.05 Other | | 0.05615 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1454489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454489 -17.822719 -17.822719 4.2766742 -2.0373253 2.4568577 12.41049 -17.822719 0 1454500 -17.822802 -17.822802 2.4100912 3.09078 -0.07051949 4.210013 -17.822802 0 1454600 -17.822823 -17.822823 0.024186538 0.022378357 0.042177213 0.0080040425 -17.822823 0 1454700 -17.822824 -17.822824 0.016118929 -0.010218844 0.0013172437 0.057258387 -17.822824 0 1454800 -17.822824 -17.822824 -0.0022275583 0.0037492621 0.0015810068 -0.012012944 -17.822824 0 1454900 -17.822824 -17.822824 -0.0030639421 -0.012234697 -0.0010513772 0.0040942478 -17.822824 0 1455000 -17.822824 -17.822824 -0.00056362183 -0.0012882199 -0.00046098656 5.8340955e-05 -17.822824 0 1455100 -17.822824 -17.822824 -1.2820756e-05 -1.4311567e-05 -2.3646615e-05 -5.0408685e-07 -17.822824 0 1455159 -17.822824 -17.822824 5.4267018e-07 -2.6458199e-07 2.3443265e-06 -4.5173396e-07 -17.822824 0 Loop time of 1.36934 on 1 procs for 670 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 = -17.8227191486 -17.8228238103 -17.8228238103 Force two-norm initial, final = 0.0553259 1.07305e-08 Force max component initial, final = 0.0527629 9.96815e-09 Final line search alpha, max atom move = 1 9.96815e-09 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2902 | 1.2902 | 1.2902 | 0.0 | 94.22 Neigh | 0.008945 | 0.008945 | 0.008945 | 0.0 | 0.65 Comm | 0.0166 | 0.0166 | 0.0166 | 0.0 | 1.21 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.00065565 | 0.00065565 | 0.00065565 | 0.0 | 0.05 Other | | 0.05284 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1455159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455159 -17.82089 -17.82089 2.3275282 -0.89068835 1.1384416 6.7348313 -17.82089 0 1455200 -17.820924 -17.820924 -0.073231274 -0.049556007 -0.11869285 -0.051444965 -17.820924 0 1455300 -17.820926 -17.820926 0.017023852 0.017890047 0.030296064 0.0028854457 -17.820926 0 1455400 -17.820926 -17.820926 0.017562399 0.012472408 0.0097729633 0.030441825 -17.820926 0 1455500 -17.820926 -17.820926 0.0020261772 0.0071123466 -0.0024856319 0.0014518169 -17.820926 0 1455600 -17.820926 -17.820926 0.0010576637 0.0011077407 0.0041455736 -0.0020803231 -17.820926 0 1455615 -17.820926 -17.820926 -0.00030935505 -0.00018449454 -0.00033103461 -0.000412536 -17.820926 0 Loop time of 0.943013 on 1 procs for 456 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 = -17.820889884 -17.8209260079 -17.8209260079 Force two-norm initial, final = 0.029749 3.00334e-06 Force max component initial, final = 0.0286372 1.75415e-06 Final line search alpha, max atom move = 1 1.75415e-06 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88684 | 0.88684 | 0.88684 | 0.0 | 94.04 Neigh | 0.0068173 | 0.0068173 | 0.0068173 | 0.0 | 0.72 Comm | 0.012516 | 0.012516 | 0.012516 | 0.0 | 1.33 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00043273 | 0.00043273 | 0.00043273 | 0.0 | 0.05 Other | | 0.03632 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 1455615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455615 -17.820597 -17.820597 -0.36996489 -0.66027515 -0.4503516 0.00073208625 -17.820597 0 1455649 -17.820598 -17.820598 0.00027926463 -0.0003236249 -0.00039555322 0.001556972 -17.820598 0 Loop time of 0.064369 on 1 procs for 34 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8205972388 -17.8205975327 -17.8205975327 Force two-norm initial, final = 0.00345959 7.3981e-06 Force max component initial, final = 0.00280785 6.62101e-06 Final line search alpha, max atom move = 1 6.62101e-06 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.061095 | 0.061095 | 0.061095 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0007534 | 0.0007534 | 0.0007534 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.1723e-05 | 4.1723e-05 | 4.1723e-05 | 0.0 | 0.06 Other | | 0.002479 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455649 -17.821784 -17.821784 -1.498872 0.75462022 -0.84086441 -4.4103718 -17.821784 0 1455700 -17.821797 -17.821797 0.20862465 0.18925016 0.13401407 0.30260971 -17.821797 0 1455800 -17.821798 -17.821798 0.077991894 0.094154112 0.12361507 0.016206502 -17.821798 0 1455900 -17.821798 -17.821798 0.050756318 0.097118624 0.041081026 0.014069304 -17.821798 0 1456000 -17.821798 -17.821798 0.0078678866 0.011223305 0.0050591645 0.0073211906 -17.821798 0 1456100 -17.821798 -17.821798 -0.0036761362 -0.0018878343 -0.0026933609 -0.0064472134 -17.821798 0 1456200 -17.821798 -17.821798 -0.00068716609 -0.00051388598 -0.00059608016 -0.00095153214 -17.821798 0 1456274 -17.821798 -17.821798 -0.0013849476 -0.0010797213 -0.0013292721 -0.0017458493 -17.821798 0 Loop time of 1.29974 on 1 procs for 625 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 = -17.8217836911 -17.8217977218 -17.8217977218 Force two-norm initial, final = 0.0196634 1.05269e-05 Force max component initial, final = 0.0187551 7.42425e-06 Final line search alpha, max atom move = 1 7.42425e-06 Iterations, force evaluations = 625 1249 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2299 | 1.2299 | 1.2299 | 0.0 | 94.63 Neigh | 0.003654 | 0.003654 | 0.003654 | 0.0 | 0.28 Comm | 0.016111 | 0.016111 | 0.016111 | 0.0 | 1.24 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.04 Other | | 0.0494 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1456274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456274 -17.824409 -17.824409 -3.293243 1.6279852 -1.8376193 -9.6700948 -17.824409 0 1456300 -17.824471 -17.824471 0.16177382 0.18407696 0.13942799 0.16181651 -17.824471 0 1456400 -17.824476 -17.824476 0.020085818 0.19372708 0.18801145 -0.32148107 -17.824476 0 1456500 -17.824477 -17.824477 -0.038735664 0.081114021 -0.0070121128 -0.1903089 -17.824477 0 1456600 -17.824477 -17.824477 0.10892087 0.17359694 0.12930703 0.023858639 -17.824477 0 1456700 -17.824478 -17.824478 0.0096577263 0.048316558 -0.0092834404 -0.010059939 -17.824478 0 1456800 -17.824478 -17.824478 0.013570261 0.010083204 0.0017285082 0.028899071 -17.824478 0 1456900 -17.824478 -17.824478 -0.0070357252 -0.0081087738 0.004397915 -0.017396317 -17.824478 0 1457000 -17.824478 -17.824478 -0.026278414 -0.062402498 0.020458856 -0.036891601 -17.824478 0 1457100 -17.824478 -17.824478 -1.7727128e-05 -0.00010808116 7.1612281e-05 -1.6712503e-05 -17.824478 0 1457108 -17.824478 -17.824478 1.965865e-05 3.8667315e-05 2.8672103e-05 -8.3634663e-06 -17.824478 0 Loop time of 1.67394 on 1 procs for 834 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8244094486 -17.8244779982 -17.8244779982 Force two-norm initial, final = 0.0430888 3.60445e-07 Force max component initial, final = 0.0411199 1.64401e-07 Final line search alpha, max atom move = 0.5 8.22004e-08 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5835 | 1.5835 | 1.5835 | 0.0 | 94.60 Neigh | 0.0056419 | 0.0056419 | 0.0056419 | 0.0 | 0.34 Comm | 0.02074 | 0.02074 | 0.02074 | 0.0 | 1.24 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00083232 | 0.00083232 | 0.00083232 | 0.0 | 0.05 Other | | 0.06304 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457108 -17.828466 -17.828466 -5.3639081 1.9852136 -3.3314237 -14.745514 -17.828466 0 1457200 -17.828628 -17.828628 -0.15278525 -0.26181791 0.030732521 -0.22727036 -17.828628 0 1457300 -17.828628 -17.828628 0.038609925 0.048177387 0.03436861 0.033283778 -17.828628 0 1457400 -17.828628 -17.828628 -0.00076222773 0.0027144122 0.004317166 -0.0093182614 -17.828628 0 1457500 -17.828628 -17.828628 0.00035544725 -0.0021566771 0.003659147 -0.00043612817 -17.828628 0 1457600 -17.828628 -17.828628 0.00019013031 0.00029896758 0.0020358937 -0.0017644703 -17.828628 0 1457700 -17.828628 -17.828628 -4.8954995e-05 0.00057063199 -8.2750125e-05 -0.00063474685 -17.828628 0 1457800 -17.828628 -17.828628 5.3957517e-05 0.00033050738 -0.00021732019 4.868536e-05 -17.828628 0 1457803 -17.828628 -17.828628 8.9251946e-05 0.00029043842 0.00026387765 -0.00028656023 -17.828628 0 Loop time of 1.41949 on 1 procs for 695 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 = -17.82846571 -17.828628389 -17.828628389 Force two-norm initial, final = 0.0658443 2.1646e-06 Force max component initial, final = 0.0626944 1.2346e-06 Final line search alpha, max atom move = 1 1.2346e-06 Iterations, force evaluations = 695 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3354 | 1.3354 | 1.3354 | 0.0 | 94.07 Neigh | 0.01135 | 0.01135 | 0.01135 | 0.0 | 0.80 Comm | 0.018248 | 0.018248 | 0.018248 | 0.0 | 1.29 Output | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.05 Other | | 0.05369 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1457803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457803 -17.833919 -17.833919 -5.4149024 4.8546364 -3.2365799 -17.862764 -17.833919 0 1457900 -17.834176 -17.834176 0.16281292 0.23485237 0.25128928 0.0022971006 -17.834176 0 1458000 -17.834177 -17.834177 0.010042328 0.045564038 0.061763009 -0.077200064 -17.834177 0 1458100 -17.834177 -17.834177 -0.019170151 -0.067407184 -0.038838236 0.048734967 -17.834177 0 1458200 -17.834177 -17.834177 0.0011542901 0.0069042898 0.00050811957 -0.0039495392 -17.834177 0 1458300 -17.834177 -17.834177 0.013358256 0.021082803 0.0064508808 0.012541084 -17.834177 0 1458400 -17.834177 -17.834177 0.00066544449 0.00013979571 0.0010035709 0.00085296686 -17.834177 0 1458420 -17.834177 -17.834177 -0.00038117591 0.00075689243 -0.00011812224 -0.0017822979 -17.834177 0 Loop time of 1.27935 on 1 procs for 617 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 = -17.8339192773 -17.8341774958 -17.8341774958 Force two-norm initial, final = 0.0812142 8.33609e-06 Force max component initial, final = 0.0759336 7.5768e-06 Final line search alpha, max atom move = 1 7.5768e-06 Iterations, force evaluations = 617 1233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2006 | 1.2006 | 1.2006 | 0.0 | 93.84 Neigh | 0.013467 | 0.013467 | 0.013467 | 0.0 | 1.05 Comm | 0.016489 | 0.016489 | 0.016489 | 0.0 | 1.29 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.05 Other | | 0.04809 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1458420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458420 -17.840615 -17.840615 -7.0716123 4.2492054 -3.8336944 -21.630348 -17.840615 0 1458500 -17.841004 -17.841004 0.056895751 0.01560363 -0.028437377 0.183521 -17.841004 0 1458600 -17.841008 -17.841008 0.065425735 -0.0065328134 0.10178355 0.10102647 -17.841008 0 1458700 -17.841009 -17.841009 0.027662516 0.011039809 0.043539299 0.028408441 -17.841009 0 1458800 -17.841009 -17.841009 -0.015668228 -0.0042219381 -0.019235244 -0.023547504 -17.841009 0 1458900 -17.841009 -17.841009 -0.0047069765 -0.018771832 -0.013818586 0.018469488 -17.841009 0 1459000 -17.841009 -17.841009 0.0094893508 0.0048555562 0.012770276 0.01084222 -17.841009 0 1459100 -17.841009 -17.841009 -0.00086194741 -0.00073958487 -0.00092637507 -0.00091988228 -17.841009 0 1459200 -17.841009 -17.841009 7.0205467e-06 0.00015162242 0.00029240017 -0.00042296095 -17.841009 0 1459300 -17.841009 -17.841009 3.2943259e-05 4.6319499e-05 7.4778106e-05 -2.2267829e-05 -17.841009 0 1459318 -17.841009 -17.841009 1.4254636e-05 2.9743634e-05 4.7639916e-05 -3.4619642e-05 -17.841009 0 Loop time of 1.88629 on 1 procs for 898 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 = -17.8406147468 -17.8410088826 -17.8410088826 Force two-norm initial, final = 0.0967246 2.85169e-07 Force max component initial, final = 0.0919307 2.02426e-07 Final line search alpha, max atom move = 1 2.02426e-07 Iterations, force evaluations = 898 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7702 | 1.7702 | 1.7702 | 0.0 | 93.85 Neigh | 0.019637 | 0.019637 | 0.019637 | 0.0 | 1.04 Comm | 0.024088 | 0.024088 | 0.024088 | 0.0 | 1.28 Output | 0.0001719 | 0.0001719 | 0.0001719 | 0.0 | 0.01 Modify | 0.00091028 | 0.00091028 | 0.00091028 | 0.0 | 0.05 Other | | 0.07124 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1459318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459318 -17.848213 -17.848213 -8.6482649 3.8309592 -4.7493127 -25.026441 -17.848213 0 1459400 -17.848693 -17.848693 -0.97923363 -0.95698864 -0.032355725 -1.9483565 -17.848693 0 1459500 -17.848707 -17.848707 0.038739631 -0.066297029 0.19440866 -0.011892735 -17.848707 0 1459600 -17.84871 -17.84871 0.0079091233 0.0090905718 0.014604346 3.2451984e-05 -17.84871 0 1459700 -17.84871 -17.84871 0.0017211559 -0.0034699503 0.010507078 -0.0018736601 -17.84871 0 1459800 -17.84871 -17.84871 0.010797211 0.01281675 0.010735808 0.0088390742 -17.84871 0 1459900 -17.84871 -17.84871 0.00035698474 0.00052525219 0.00061134422 -6.56422e-05 -17.84871 0 1460000 -17.84871 -17.84871 2.5291169e-05 5.9755382e-05 8.9262189e-05 -7.3144063e-05 -17.84871 0 1460024 -17.84871 -17.84871 -9.382533e-09 6.8616461e-07 -7.8919465e-07 7.4882441e-08 -17.84871 0 Loop time of 1.48726 on 1 procs for 706 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8482128078 -17.8487102485 -17.8487102485 Force two-norm initial, final = 0.111242 4.2366e-08 Force max component initial, final = 0.106334 8.03443e-09 Final line search alpha, max atom move = 0.5 4.01722e-09 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.389 | 1.389 | 1.389 | 0.0 | 93.39 Neigh | 0.020411 | 0.020411 | 0.020411 | 0.0 | 1.37 Comm | 0.020783 | 0.020783 | 0.020783 | 0.0 | 1.40 Output | 0.00016165 | 0.00016165 | 0.00016165 | 0.0 | 0.01 Modify | 0.0007236 | 0.0007236 | 0.0007236 | 0.0 | 0.05 Other | | 0.05617 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1460024 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460024 -17.856104 -17.856104 -8.7461536 5.5431871 -6.4940383 -25.28761 -17.856104 0 1460100 -17.85661 -17.85661 -0.1400795 -0.0030702351 -0.41122128 -0.0059469804 -17.85661 0 1460200 -17.85662 -17.85662 0.026822268 -0.031299552 0.05701345 0.054752905 -17.85662 0 1460300 -17.85662 -17.85662 0.013247909 0.045909283 -0.015808796 0.0096432388 -17.85662 0 1460400 -17.85662 -17.85662 0.0080959742 0.012605663 0.01277075 -0.0010884906 -17.85662 0 1460500 -17.85662 -17.85662 -0.00068058867 0.0092090444 -0.00042457072 -0.01082624 -17.85662 0 1460600 -17.85662 -17.85662 -0.0032096388 -0.003871038 -0.00062083238 -0.0051370459 -17.85662 0 1460700 -17.85662 -17.85662 -0.0020146218 -0.0026482597 -0.0021848939 -0.0012107117 -17.85662 0 1460800 -17.85662 -17.85662 -0.00035230176 -0.00016082276 -0.00026228145 -0.00063380107 -17.85662 0 1460836 -17.85662 -17.85662 0.00028202489 0.00030769785 0.00029231875 0.00024605807 -17.85662 0 Loop time of 1.70568 on 1 procs for 812 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 = -17.8561037475 -17.8566204108 -17.8566204108 Force two-norm initial, final = 0.115164 2.11086e-06 Force max component initial, final = 0.107411 1.30637e-06 Final line search alpha, max atom move = 1 1.30637e-06 Iterations, force evaluations = 812 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6004 | 1.6004 | 1.6004 | 0.0 | 93.83 Neigh | 0.016948 | 0.016948 | 0.016948 | 0.0 | 0.99 Comm | 0.021745 | 0.021745 | 0.021745 | 0.0 | 1.27 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00081325 | 0.00081325 | 0.00081325 | 0.0 | 0.05 Other | | 0.06559 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 42 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460836 -17.863207 -17.863207 -8.0636218 5.2016569 -6.9713389 -22.421184 -17.863207 0 1460900 -17.8636 -17.8636 0.58565004 0.26120045 0.77227634 0.72347334 -17.8636 0 1461000 -17.863617 -17.863617 -0.0003042005 0.0039649311 -0.01541616 0.010538628 -17.863617 0 1461100 -17.863617 -17.863617 -0.0060829631 0.052868016 -0.0012490511 -0.069867854 -17.863617 0 1461200 -17.863617 -17.863617 -0.088351675 -0.070965968 -0.081007428 -0.11308163 -17.863617 0 1461300 -17.863617 -17.863617 0.00022876304 -0.01854504 -0.0047404954 0.023971825 -17.863617 0 1461400 -17.863617 -17.863617 0.0036039196 0.0056079955 0.011310505 -0.0061067418 -17.863617 0 1461500 -17.863617 -17.863617 0.00011205173 5.6087428e-05 -2.4309051e-06 0.00028249865 -17.863617 0 1461593 -17.863617 -17.863617 -2.7021382e-05 -0.00016121609 -0.00073959526 0.0008197472 -17.863617 0 Loop time of 1.6 on 1 procs for 757 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 = -17.8632068684 -17.863617378 -17.863617378 Force two-norm initial, final = 0.103718 4.74755e-06 Force max component initial, final = 0.0952067 3.48107e-06 Final line search alpha, max atom move = 1 3.48107e-06 Iterations, force evaluations = 757 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.499 | 1.499 | 1.499 | 0.0 | 93.69 Neigh | 0.018184 | 0.018184 | 0.018184 | 0.0 | 1.14 Comm | 0.01984 | 0.01984 | 0.01984 | 0.0 | 1.24 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00073934 | 0.00073934 | 0.00073934 | 0.0 | 0.05 Other | | 0.0621 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1461593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461593 -17.868022 -17.868022 -5.0496375 6.6798351 -6.9691178 -14.85963 -17.868022 0 1461600 -17.868142 -17.868142 4.3589921 6.5554362 -0.78394776 7.3054879 -17.868142 0 1461700 -17.868215 -17.868215 -0.11607621 -0.060922395 -0.13943105 -0.14787519 -17.868215 0 1461800 -17.868217 -17.868217 0.020113724 0.049792956 0.018818532 -0.0082703143 -17.868217 0 1461900 -17.868217 -17.868217 0.0096472944 0.014351656 0.021279801 -0.006689574 -17.868217 0 1462000 -17.868217 -17.868217 -1.3133061e-05 -0.0059502844 -0.0096824983 0.015593384 -17.868217 0 1462100 -17.868217 -17.868217 0.0033021889 0.0028012714 0.0025261822 0.0045791131 -17.868217 0 1462200 -17.868217 -17.868217 0.00066325114 0.0012121235 0.0015693297 -0.00079169982 -17.868217 0 1462300 -17.868217 -17.868217 8.7980871e-05 -0.0016558405 -0.0022373766 0.0041571597 -17.868217 0 1462400 -17.868217 -17.868217 0.00022476433 0.00024911879 4.6977096e-05 0.00037819711 -17.868217 0 1462419 -17.868217 -17.868217 -0.00018683863 -0.00014643519 -0.00011751091 -0.0002965698 -17.868217 0 Loop time of 1.72794 on 1 procs for 826 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 = -17.8680217156 -17.8682170323 -17.8682170323 Force two-norm initial, final = 0.076196 1.51466e-06 Force max component initial, final = 0.0630812 1.25903e-06 Final line search alpha, max atom move = 1 1.25903e-06 Iterations, force evaluations = 826 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6246 | 1.6246 | 1.6246 | 0.0 | 94.02 Neigh | 0.014737 | 0.014737 | 0.014737 | 0.0 | 0.85 Comm | 0.020723 | 0.020723 | 0.020723 | 0.0 | 1.20 Output | 0.00018311 | 0.00018311 | 0.00018311 | 0.0 | 0.01 Modify | 0.00086713 | 0.00086713 | 0.00086713 | 0.0 | 0.05 Other | | 0.06682 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1462419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462419 -17.868866 -17.868866 -0.63286447 6.8786054 -6.3516318 -2.4255671 -17.868866 0 1462500 -17.868875 -17.868875 0.0076735732 0.0068167347 -0.0018222059 0.018026191 -17.868875 0 1462600 -17.868875 -17.868875 0.012310028 0.030016601 -0.004446539 0.011360023 -17.868875 0 1462700 -17.868875 -17.868875 0.0082946945 0.0091932097 0.0018644814 0.013826392 -17.868875 0 1462800 -17.868875 -17.868875 -0.0023060669 0.0005976255 -6.6358364e-06 -0.0075091905 -17.868875 0 1462900 -17.868875 -17.868875 -0.00083876365 1.7094213e-05 -3.3620807e-05 -0.0024997644 -17.868875 0 1463000 -17.868875 -17.868875 -0.00017802344 -3.9277173e-05 8.1249604e-06 -0.00050291811 -17.868875 0 1463100 -17.868875 -17.868875 -7.7891637e-05 -1.3908866e-05 2.1396869e-05 -0.00024116291 -17.868875 0 1463125 -17.868875 -17.868875 -2.4838669e-07 -4.8889588e-06 4.8199597e-06 -6.76161e-07 -17.868875 0 Loop time of 1.44331 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8688664305 -17.8688754124 -17.8688754124 Force two-norm initial, final = 0.0410985 2.52601e-07 Force max component initial, final = 0.0291952 5.39475e-08 Final line search alpha, max atom move = 0.5 2.69738e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3705 | 1.3705 | 1.3705 | 0.0 | 94.96 Neigh | 0.00073695 | 0.00073695 | 0.00073695 | 0.0 | 0.05 Comm | 0.016635 | 0.016635 | 0.016635 | 0.0 | 1.15 Output | 0.00014186 | 0.00014186 | 0.00014186 | 0.0 | 0.01 Modify | 0.00070453 | 0.00070453 | 0.00070453 | 0.0 | 0.05 Other | | 0.05455 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1463125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463125 -17.864594 -17.864594 5.0854097 6.6850653 -5.2638264 13.83499 -17.864594 0 1463200 -17.864734 -17.864734 0.020219268 0.032805058 -0.015605092 0.043457838 -17.864734 0 1463300 -17.864738 -17.864738 0.00063558168 0.0003118704 -8.5293793e-05 0.0016801684 -17.864738 0 1463400 -17.864738 -17.864738 0.011321738 0.0068984522 0.049014929 -0.021948169 -17.864738 0 1463500 -17.864738 -17.864738 0.00079860497 0.0082813798 0.010103 -0.015988565 -17.864738 0 1463545 -17.864738 -17.864738 5.3482863e-05 1.8671157e-05 0.00012078888 2.0988554e-05 -17.864738 0 Loop time of 0.847368 on 1 procs for 420 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8645941917 -17.8647376677 -17.8647376677 Force two-norm initial, final = 0.0698658 6.37956e-07 Force max component initial, final = 0.0587194 5.12797e-07 Final line search alpha, max atom move = 0.5 2.56398e-07 Iterations, force evaluations = 420 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79637 | 0.79637 | 0.79637 | 0.0 | 93.98 Neigh | 0.0078194 | 0.0078194 | 0.0078194 | 0.0 | 0.92 Comm | 0.010378 | 0.010378 | 0.010378 | 0.0 | 1.22 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.05 Other | | 0.03233 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1463545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463545 -17.855674 -17.855674 10.328661 4.3017678 -3.4138064 30.098023 -17.855674 0 1463600 -17.856279 -17.856279 -1.6260525 -0.3520865 -2.6321614 -1.8939096 -17.856279 0 1463700 -17.8563 -17.8563 -1.4580458 -1.2428043 -1.6723792 -1.4589539 -17.8563 0 1463800 -17.856308 -17.856308 -0.017805328 -0.0076953752 -0.045987108 0.00026649749 -17.856308 0 1463900 -17.856308 -17.856308 0.0063284236 0.005294524 0.0052817073 0.0084090394 -17.856308 0 1464000 -17.856308 -17.856308 -0.0025167675 -0.0028769454 -0.0030217273 -0.0016516299 -17.856308 0 1464100 -17.856308 -17.856308 -0.00029457501 -0.0027862383 0.0021194592 -0.00021694597 -17.856308 0 1464200 -17.856308 -17.856308 0.0021326131 0.0023810516 0.0025335703 0.0014832174 -17.856308 0 1464300 -17.856308 -17.856308 -0.00068654847 0.00015278978 -0.00098984024 -0.001222595 -17.856308 0 1464400 -17.856308 -17.856308 -9.0358835e-05 -6.0754019e-06 0.00088693913 -0.0011519402 -17.856308 0 1464500 -17.856308 -17.856308 0.00012543468 -0.00026121957 0.00065283459 -1.5310987e-05 -17.856308 0 1464600 -17.856308 -17.856308 -8.2009118e-06 2.8687575e-05 -4.607786e-05 -7.2124506e-06 -17.856308 0 Loop time of 2.21949 on 1 procs for 1055 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8556740319 -17.8563080985 -17.8563080985 Force two-norm initial, final = 0.132193 4.45979e-07 Force max component initial, final = 0.127763 1.95669e-07 Final line search alpha, max atom move = 0.5 9.78343e-08 Iterations, force evaluations = 1055 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0882 | 2.0882 | 2.0882 | 0.0 | 94.08 Neigh | 0.018341 | 0.018341 | 0.018341 | 0.0 | 0.83 Comm | 0.027308 | 0.027308 | 0.027308 | 0.0 | 1.23 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010717 | 0.0010717 | 0.0010717 | 0.0 | 0.05 Other | | 0.08438 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1464600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464600 -17.843708 -17.843708 14.507456 2.500451 -1.7768462 42.798765 -17.843708 0 1464700 -17.844915 -17.844915 -0.079913815 0.0025760765 -0.23819109 -0.0041264334 -17.844915 0 1464800 -17.844918 -17.844918 0.098636111 0.012764954 0.2262957 0.056847677 -17.844918 0 1464900 -17.844919 -17.844919 0.011668402 0.0023679253 0.14675636 -0.11411908 -17.844919 0 1465000 -17.844919 -17.844919 0.017801084 0.0094900369 0.024167164 0.019746051 -17.844919 0 1465100 -17.844919 -17.844919 0.0063670325 0.0031815618 0.021011587 -0.0050920512 -17.844919 0 1465200 -17.844919 -17.844919 0.0019496236 0.0035742223 0.00097761864 0.0012970298 -17.844919 0 1465300 -17.844919 -17.844919 0.00033351631 0.00026143741 0.00059037754 0.00014873398 -17.844919 0 1465400 -17.844919 -17.844919 -2.488325e-06 -5.2116553e-06 1.3288926e-06 -3.5822124e-06 -17.844919 0 1465460 -17.844919 -17.844919 -9.7140584e-07 -6.828356e-06 3.288222e-07 3.5853163e-06 -17.844919 0 Loop time of 1.80412 on 1 procs for 860 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 = -17.8437084668 -17.8449192998 -17.8449192998 Force two-norm initial, final = 0.185471 3.30625e-08 Force max component initial, final = 0.181734 2.90104e-08 Final line search alpha, max atom move = 1 2.90104e-08 Iterations, force evaluations = 860 1719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6939 | 1.6939 | 1.6939 | 0.0 | 93.89 Neigh | 0.018596 | 0.018596 | 0.018596 | 0.0 | 1.03 Comm | 0.021809 | 0.021809 | 0.021809 | 0.0 | 1.21 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.05 Other | | 0.06878 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1465460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465460 -17.830621 -17.830621 17.361902 2.3818038 -0.33069668 50.034598 -17.830621 0 1465500 -17.832081 -17.832081 -1.3282164 -0.68710364 -1.3905879 -1.9069578 -17.832081 0 1465600 -17.832205 -17.832205 0.099217317 0.077834229 0.10532796 0.11448977 -17.832205 0 1465700 -17.832206 -17.832206 -0.0055350233 -1.6673145e-05 -0.016051549 -0.00053684768 -17.832206 0 1465800 -17.832207 -17.832207 0.0073926929 0.011412714 0.0022595476 0.0085058171 -17.832207 0 1465868 -17.832207 -17.832207 0.00017905126 0.00077203717 -0.00037970357 0.00014482019 -17.832207 0 Loop time of 0.844167 on 1 procs for 408 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 = -17.8306210098 -17.8322065272 -17.8322065272 Force two-norm initial, final = 0.216521 4.10393e-06 Force max component initial, final = 0.212551 3.28175e-06 Final line search alpha, max atom move = 1 3.28175e-06 Iterations, force evaluations = 408 813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76942 | 0.76942 | 0.76942 | 0.0 | 91.14 Neigh | 0.031015 | 0.031015 | 0.031015 | 0.0 | 3.67 Comm | 0.011853 | 0.011853 | 0.011853 | 0.0 | 1.40 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.08 Other | | 0.03116 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1465868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465868 -17.817904 -17.817904 17.577116 0.16003138 0.96518934 51.606127 -17.817904 0 1465900 -17.819382 -17.819382 1.0217104 -1.6900845 2.6548412 2.1003746 -17.819382 0 1466000 -17.819546 -17.819546 -0.56416767 -0.69714772 -0.20896878 -0.78638653 -17.819546 0 1466100 -17.819547 -17.819547 0.003715282 0.018979567 -0.02311049 0.015276769 -17.819547 0 1466200 -17.819548 -17.819548 0.021110179 0.028171805 0.075435454 -0.040276722 -17.819548 0 1466300 -17.819548 -17.819548 2.1682798e-05 -0.030610865 -0.0064411846 0.037117098 -17.819548 0 1466400 -17.819548 -17.819548 -0.0029236744 -0.00088065387 -0.0052222212 -0.0026681482 -17.819548 0 1466500 -17.819548 -17.819548 -3.2486649e-05 -2.7389354e-05 2.7852275e-06 -7.2855821e-05 -17.819548 0 1466541 -17.819548 -17.819548 1.3170266e-05 2.2359185e-05 -8.4570742e-05 0.00010172235 -17.819548 0 Loop time of 1.42744 on 1 procs for 673 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 = -17.8179040057 -17.8195478474 -17.8195478474 Force two-norm initial, final = 0.223112 5.72606e-07 Force max component initial, final = 0.219343 4.32333e-07 Final line search alpha, max atom move = 1 4.32333e-07 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3308 | 1.3308 | 1.3308 | 0.0 | 93.23 Neigh | 0.022445 | 0.022445 | 0.022445 | 0.0 | 1.57 Comm | 0.018564 | 0.018564 | 0.018564 | 0.0 | 1.30 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00070333 | 0.00070333 | 0.00070333 | 0.0 | 0.05 Other | | 0.05483 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 58 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466541 -17.806269 -17.806269 16.570448 -0.43234936 0.73624074 49.407453 -17.806269 0 1466600 -17.807703 -17.807703 -0.13069354 -0.059781867 0.020699747 -0.35299849 -17.807703 0 1466700 -17.807756 -17.807756 -0.057555872 -0.096965292 -0.040378595 -0.03532373 -17.807756 0 1466800 -17.807756 -17.807756 -0.033915543 -0.033389942 -0.032210042 -0.036146646 -17.807756 0 1466900 -17.807756 -17.807756 0.024827839 0.049627063 0.011186976 0.013669478 -17.807756 0 1467000 -17.807756 -17.807756 -0.040517158 -0.041655036 -0.02687805 -0.053018388 -17.807756 0 1467100 -17.807756 -17.807756 0.00014320996 8.7748641e-05 0.00020833444 0.0001335468 -17.807756 0 1467114 -17.807756 -17.807756 -7.4134048e-05 -0.00049966181 -0.00012843437 0.00040569404 -17.807756 0 Loop time of 1.17492 on 1 procs for 573 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 = -17.8062689114 -17.8077559316 -17.8077559316 Force two-norm initial, final = 0.213609 2.79616e-06 Force max component initial, final = 0.210115 2.12625e-06 Final line search alpha, max atom move = 1 2.12625e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0899 | 1.0899 | 1.0899 | 0.0 | 92.76 Neigh | 0.024009 | 0.024009 | 0.024009 | 0.0 | 2.04 Comm | 0.015453 | 0.015453 | 0.015453 | 0.0 | 1.32 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.05 Other | | 0.04487 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1467114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467114 -17.796084 -17.796084 14.866689 -2.3501085 1.2536776 45.696497 -17.796084 0 1467200 -17.797308 -17.797308 0.52170933 0.21975528 2.2914831 -0.94611037 -17.797308 0 1467300 -17.797324 -17.797324 0.15679311 0.25730036 0.14473195 0.068347017 -17.797324 0 1467400 -17.797324 -17.797324 0.076599186 0.024666669 0.13814183 0.066989055 -17.797324 0 1467500 -17.797326 -17.797326 0.35994884 0.41253344 0.35487352 0.31243955 -17.797326 0 1467600 -17.797326 -17.797326 0.0052668852 0.017212797 0.010682331 -0.012094472 -17.797326 0 1467700 -17.797326 -17.797326 -8.5820394e-05 0.0010751219 0.0023328249 -0.0036654079 -17.797326 0 1467727 -17.797326 -17.797326 0.00039514765 0.00055534671 -0.00075230698 0.0013824032 -17.797326 0 Loop time of 1.23846 on 1 procs for 613 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 = -17.7960838227 -17.7973260315 -17.7973260315 Force two-norm initial, final = 0.197774 7.13492e-06 Force max component initial, final = 0.194439 5.882e-06 Final line search alpha, max atom move = 1 5.882e-06 Iterations, force evaluations = 613 1225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1525 | 1.1525 | 1.1525 | 0.0 | 93.06 Neigh | 0.021449 | 0.021449 | 0.021449 | 0.0 | 1.73 Comm | 0.016129 | 0.016129 | 0.016129 | 0.0 | 1.30 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.05 Other | | 0.04774 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 56 Dangerous builds = 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 : 1467727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467727 -17.787397 -17.787397 12.509104 -2.4005338 0.81154938 39.116295 -17.787397 0 1467800 -17.78831 -17.78831 -0.95536819 -0.83977272 -0.59693221 -1.4293996 -17.78831 0 1467900 -17.788329 -17.788329 0.18432082 0.11706576 0.28724417 0.14865254 -17.788329 0 1468000 -17.78833 -17.78833 0.12303576 0.23851809 0.040155523 0.090433657 -17.78833 0 1468100 -17.788331 -17.788331 -0.047433516 -0.051695043 -0.05587717 -0.034728336 -17.788331 0 1468200 -17.788332 -17.788332 0.00046981314 -3.9279692e-06 -0.00024340193 0.0016567693 -17.788332 0 1468300 -17.788332 -17.788332 0.0015959958 0.0041097328 0.0033950584 -0.0027168037 -17.788332 0 1468348 -17.788332 -17.788332 2.4549629e-05 -0.00010195412 -1.5064589e-05 0.0001906676 -17.788332 0 Loop time of 1.29401 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 = -17.7873969646 -17.7883315721 -17.7883315721 Force two-norm initial, final = 0.169468 1.22109e-06 Force max component initial, final = 0.166525 8.11697e-07 Final line search alpha, max atom move = 1 8.11697e-07 Iterations, force evaluations = 621 1241 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2106 | 1.2106 | 1.2106 | 0.0 | 93.55 Neigh | 0.01596 | 0.01596 | 0.01596 | 0.0 | 1.23 Comm | 0.016961 | 0.016961 | 0.016961 | 0.0 | 1.31 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00062418 | 0.00062418 | 0.00062418 | 0.0 | 0.05 Other | | 0.04978 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1468348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468348 -17.780116 -17.780116 9.7278239 -3.0457314 0.26178035 31.967423 -17.780116 0 1468400 -17.78076 -17.78076 -1.1864352 -4.6087065 -0.11765 1.167051 -17.78076 0 1468500 -17.780787 -17.780787 -1.265606 -1.0806492 -1.8233332 -0.89283558 -17.780787 0 1468600 -17.780789 -17.780789 -0.0089461981 0.010980637 -0.044589223 0.0067699911 -17.780789 0 1468700 -17.780789 -17.780789 -0.00085491184 0.0084969821 -0.0071772599 -0.0038844576 -17.780789 0 1468800 -17.780789 -17.780789 0.0048630269 0.0071661196 0.0029436204 0.0044793406 -17.780789 0 1468900 -17.780789 -17.780789 0.0010259459 0.0031138577 -0.00089032007 0.00085430014 -17.780789 0 1468932 -17.780789 -17.780789 -0.00086747325 -0.0012291794 -0.00073458491 -0.00063865545 -17.780789 0 Loop time of 1.19868 on 1 procs for 584 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 = -17.7801158703 -17.7807887223 -17.7807887223 Force two-norm initial, final = 0.138947 6.85176e-06 Force max component initial, final = 0.136152 5.23746e-06 Final line search alpha, max atom move = 1 5.23746e-06 Iterations, force evaluations = 584 1167 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1184 | 1.1184 | 1.1184 | 0.0 | 93.30 Neigh | 0.019552 | 0.019552 | 0.019552 | 0.0 | 1.63 Comm | 0.015043 | 0.015043 | 0.015043 | 0.0 | 1.25 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.05 Other | | 0.04501 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1468932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468932 -17.77427 -17.77427 7.6922381 -2.8163976 0.12892847 25.764184 -17.77427 0 1469000 -17.774693 -17.774693 0.18080022 -0.10460864 0.60596656 0.041042763 -17.774693 0 1469100 -17.774699 -17.774699 0.0014473556 0.062938157 -0.11402436 0.055428274 -17.774699 0 1469200 -17.7747 -17.7747 0.095807885 -0.10331692 0.053750905 0.33698967 -17.7747 0 1469300 -17.7747 -17.7747 -0.029839866 -0.028331539 -0.04960302 -0.011585039 -17.7747 0 1469400 -17.7747 -17.7747 -0.017904899 -0.040650438 -0.034943311 0.021879053 -17.7747 0 1469500 -17.7747 -17.7747 -0.00076973637 -0.00072948281 -0.00068364754 -0.00089607875 -17.7747 0 1469600 -17.7747 -17.7747 -0.00055183947 -0.00098031756 -3.3528506e-05 -0.00064167236 -17.7747 0 1469700 -17.7747 -17.7747 2.2061278e-05 1.6278453e-05 1.8915722e-05 3.0989659e-05 -17.7747 0 1469800 -17.7747 -17.7747 5.9707195e-08 -7.5072531e-06 -9.3770449e-06 1.706342e-05 -17.7747 0 1469860 -17.7747 -17.7747 3.0658597e-08 5.1845916e-08 1.049206e-07 -6.4790722e-08 -17.7747 0 Loop time of 1.91744 on 1 procs for 928 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 = -17.7742699675 -17.7747002758 -17.7747002758 Force two-norm initial, final = 0.112171 7.35149e-10 Force max component initial, final = 0.109775 4.47162e-10 Final line search alpha, max atom move = 1 4.47162e-10 Iterations, force evaluations = 928 1855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8098 | 1.8098 | 1.8098 | 0.0 | 94.39 Neigh | 0.010592 | 0.010592 | 0.010592 | 0.0 | 0.55 Comm | 0.022834 | 0.022834 | 0.022834 | 0.0 | 1.19 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.05 Other | | 0.07309 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1469860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469860 -17.76974 -17.76974 6.5064512 -1.8162181 0.46784465 20.867727 -17.76974 0 1469900 -17.769995 -17.769995 -1.4913184 -1.8016132 -0.60117971 -2.0711621 -17.769995 0 1470000 -17.770014 -17.770014 0.053452244 0.051739853 0.15132559 -0.042708711 -17.770014 0 1470100 -17.770014 -17.770014 -0.01025871 -0.0079244433 -0.0049514799 -0.017900206 -17.770014 0 1470200 -17.770014 -17.770014 0.0023850135 0.026353019 -0.013110731 -0.0060872468 -17.770014 0 1470300 -17.770014 -17.770014 0.00010198371 0.0017859846 -0.00034467741 -0.001135356 -17.770014 0 1470400 -17.770014 -17.770014 3.2939147e-05 -0.00017731219 -0.00026945076 0.0005455804 -17.770014 0 1470500 -17.770014 -17.770014 3.1382034e-05 0.00041728883 0.00029575976 -0.00061890249 -17.770014 0 1470600 -17.770014 -17.770014 9.1158895e-05 1.737434e-05 4.6605746e-05 0.0002094966 -17.770014 0 1470674 -17.770014 -17.770014 7.0079246e-05 8.8306337e-05 8.1889301e-05 4.0042099e-05 -17.770014 0 Loop time of 1.68143 on 1 procs for 814 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 = -17.769739683 -17.7700141244 -17.7700141244 Force two-norm initial, final = 0.0906059 5.42097e-07 Force max component initial, final = 0.0889389 3.76469e-07 Final line search alpha, max atom move = 1 3.76469e-07 Iterations, force evaluations = 814 1625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5826 | 1.5826 | 1.5826 | 0.0 | 94.12 Neigh | 0.013517 | 0.013517 | 0.013517 | 0.0 | 0.80 Comm | 0.020051 | 0.020051 | 0.020051 | 0.0 | 1.19 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00083423 | 0.00083423 | 0.00083423 | 0.0 | 0.05 Other | | 0.06424 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1470674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470674 -17.766508 -17.766508 4.6411388 -1.3604368 0.33065138 14.953202 -17.766508 0 1470700 -17.766637 -17.766637 0.21145393 0.22120592 0.22861081 0.18454507 -17.766637 0 1470800 -17.766648 -17.766648 -0.017348326 -0.12609673 -0.076797989 0.15084974 -17.766648 0 1470900 -17.766651 -17.766651 0.0050482603 0.035537781 0.0023947158 -0.022787715 -17.766651 0 1471000 -17.766651 -17.766651 0.0030691372 0.0053545132 -0.00057689187 0.0044297903 -17.766651 0 1471100 -17.766651 -17.766651 7.9874556e-05 -7.0228644e-05 -0.00019426 0.00050411232 -17.766651 0 1471128 -17.766651 -17.766651 -0.00033305182 -0.00033050414 -0.00034911075 -0.00031954057 -17.766651 0 Loop time of 0.967798 on 1 procs for 454 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 = -17.7665080166 -17.7666510692 -17.7666510692 Force two-norm initial, final = 0.0649523 2.73298e-06 Force max component initial, final = 0.0637473 1.48855e-06 Final line search alpha, max atom move = 1 1.48855e-06 Iterations, force evaluations = 454 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90987 | 0.90987 | 0.90987 | 0.0 | 94.01 Neigh | 0.0088425 | 0.0088425 | 0.0088425 | 0.0 | 0.91 Comm | 0.011857 | 0.011857 | 0.011857 | 0.0 | 1.23 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.01 Modify | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.04 Other | | 0.03671 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1471128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471128 -17.764509 -17.764509 2.8562311 -0.85452355 0.19315092 9.230066 -17.764509 0 1471200 -17.764563 -17.764563 0.12098868 0.46346929 0.10518364 -0.20568689 -17.764563 0 1471300 -17.764564 -17.764564 -0.003297926 0.075597116 -0.056169489 -0.029321405 -17.764564 0 1471400 -17.764564 -17.764564 -0.093837324 0.027108194 -0.078081927 -0.23053824 -17.764564 0 1471500 -17.764564 -17.764564 -0.10647724 -0.056721067 -0.12356324 -0.13914742 -17.764564 0 1471600 -17.764564 -17.764564 -0.00044421525 -0.0019483423 0.00022540545 0.00039029106 -17.764564 0 1471700 -17.764564 -17.764564 -1.3486275e-05 -0.00023988471 -0.0001455418 0.00034496768 -17.764564 0 1471800 -17.764564 -17.764564 1.6005328e-05 7.5282258e-07 1.2486061e-05 3.4777099e-05 -17.764564 0 1471829 -17.764564 -17.764564 4.3379671e-06 1.0428797e-05 -2.3270998e-05 2.5856102e-05 -17.764564 0 Loop time of 1.45953 on 1 procs for 701 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 = -17.7645089873 -17.7645644061 -17.7645644061 Force two-norm initial, final = 0.0401 2.07078e-07 Force max component initial, final = 0.0393562 1.10249e-07 Final line search alpha, max atom move = 1 1.10249e-07 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3778 | 1.3778 | 1.3778 | 0.0 | 94.40 Neigh | 0.0061908 | 0.0061908 | 0.0061908 | 0.0 | 0.42 Comm | 0.017439 | 0.017439 | 0.017439 | 0.0 | 1.19 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.0007565 | 0.0007565 | 0.0007565 | 0.0 | 0.05 Other | | 0.05719 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1471829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471829 -17.763714 -17.763714 1.1416958 -0.32749874 0.059152791 3.6934332 -17.763714 0 1471900 -17.763722 -17.763722 -0.055069744 0.064812154 -0.16434868 -0.065672711 -17.763722 0 1472000 -17.763722 -17.763722 0.027121692 0.050991106 0.0047023765 0.025671595 -17.763722 0 1472100 -17.763723 -17.763723 -0.00042937179 -0.018662096 -0.02447623 0.041850211 -17.763723 0 1472200 -17.763723 -17.763723 0.039158032 0.09247838 0.012952567 0.012043149 -17.763723 0 1472300 -17.763723 -17.763723 -0.0010801959 -0.0012210753 0.001245975 -0.0032654873 -17.763723 0 1472400 -17.763723 -17.763723 -0.0016607758 0.00079244176 -0.003004145 -0.0027706243 -17.763723 0 1472500 -17.763723 -17.763723 -0.0072447528 -0.002379684 -0.0074133891 -0.011941185 -17.763723 0 1472600 -17.763723 -17.763723 -0.0012611928 -0.0040885509 0.00056604904 -0.00026107645 -17.763723 0 1472636 -17.763723 -17.763723 -0.00013494095 0.00036205443 -0.00031803952 -0.00044883777 -17.763723 0 Loop time of 1.64129 on 1 procs for 807 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 = -17.7637135695 -17.7637226008 -17.7637226008 Force two-norm initial, final = 0.0160401 2.9933e-06 Force max component initial, final = 0.0157503 1.91403e-06 Final line search alpha, max atom move = 1 1.91403e-06 Iterations, force evaluations = 807 1613 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5549 | 1.5549 | 1.5549 | 0.0 | 94.74 Neigh | 0.0021098 | 0.0021098 | 0.0021098 | 0.0 | 0.13 Comm | 0.019444 | 0.019444 | 0.019444 | 0.0 | 1.18 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.0008204 | 0.0008204 | 0.0008204 | 0.0 | 0.05 Other | | 0.06387 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472636 -17.76411 -17.76411 -0.51849483 0.19560525 -0.071903153 -1.6791866 -17.76411 0 1472700 -17.764112 -17.764112 -0.067690156 -0.15566491 -0.10204071 0.054635153 -17.764112 0 1472800 -17.764112 -17.764112 -0.042790027 -0.013652795 -0.036944872 -0.077772414 -17.764112 0 1472900 -17.764112 -17.764112 0.0057375831 0.0041830453 0.0044913796 0.0085383243 -17.764112 0 1473000 -17.764112 -17.764112 3.0160965e-05 -0.0032524667 -0.0021084028 0.0054513524 -17.764112 0 1473100 -17.764112 -17.764112 -1.1087733e-05 -9.3781083e-07 0.0002704096 -0.00030273499 -17.764112 0 1473192 -17.764112 -17.764112 -8.6651714e-05 1.2966778e-05 -0.00025051049 -2.241143e-05 -17.764112 0 Loop time of 1.15992 on 1 procs for 556 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7641103771 -17.7641122692 -17.7641122692 Force two-norm initial, final = 0.0073175 1.07905e-06 Force max component initial, final = 0.0071611 1.06831e-06 Final line search alpha, max atom move = 1 1.06831e-06 Iterations, force evaluations = 556 1111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1001 | 1.1001 | 1.1001 | 0.0 | 94.84 Neigh | 0.00084305 | 0.00084305 | 0.00084305 | 0.0 | 0.07 Comm | 0.01351 | 0.01351 | 0.01351 | 0.0 | 1.16 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00055623 | 0.00055623 | 0.00055623 | 0.0 | 0.05 Other | | 0.04482 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1473192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473192 -17.765706 -17.765706 -2.139239 0.69320332 -0.1988526 -6.9120678 -17.765706 0 1473200 -17.765728 -17.765728 0.20664802 0.20661703 0.21767656 0.19565045 -17.765728 0 1473300 -17.765739 -17.765739 0.045041585 0.068131246 0.047165224 0.019828284 -17.765739 0 1473400 -17.765739 -17.765739 0.023053291 0.035392793 0.027771173 0.0059959067 -17.765739 0 1473500 -17.765739 -17.765739 0.035214743 0.08932204 0.033607192 -0.017285003 -17.765739 0 1473600 -17.765739 -17.765739 0.014185521 0.040800341 0.0089103275 -0.0071541047 -17.765739 0 1473700 -17.765739 -17.765739 0.0058997239 0.013915288 -0.0024592348 0.0062431186 -17.765739 0 1473800 -17.765739 -17.765739 0.0027115983 0.0093292178 -0.0015082961 0.00031387322 -17.765739 0 1473900 -17.765739 -17.765739 -0.018637408 -0.017908386 -0.018542196 -0.01946164 -17.765739 0 1473979 -17.765739 -17.765739 -0.00079061794 -0.00082700629 -0.00090688751 -0.00063796001 -17.765739 0 Loop time of 1.61266 on 1 procs for 787 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 = -17.7657064196 -17.7657391828 -17.7657391828 Force two-norm initial, final = 0.0300574 5.91764e-06 Force max component initial, final = 0.0294767 3.86713e-06 Final line search alpha, max atom move = 1 3.86713e-06 Iterations, force evaluations = 787 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5263 | 1.5263 | 1.5263 | 0.0 | 94.64 Neigh | 0.0035748 | 0.0035748 | 0.0035748 | 0.0 | 0.22 Comm | 0.019856 | 0.019856 | 0.019856 | 0.0 | 1.23 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00073504 | 0.00073504 | 0.00073504 | 0.0 | 0.05 Other | | 0.06206 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 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 : 1473979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473979 -17.768527 -17.768527 -3.7357356 1.1457673 -0.3223883 -12.030586 -17.768527 0 1474000 -17.768614 -17.768614 -0.19845356 -0.059009143 -0.10087306 -0.43547848 -17.768614 0 1474100 -17.768625 -17.768625 0.072965223 0.68690725 -0.56187368 0.093862102 -17.768625 0 1474200 -17.768627 -17.768627 -0.012944791 -0.040887795 -0.10667841 0.10873183 -17.768627 0 1474300 -17.768627 -17.768627 0.012473217 0.1048375 -0.084719417 0.017301564 -17.768627 0 1474400 -17.768628 -17.768628 0.026932941 0.045200161 0.0096125146 0.025986148 -17.768628 0 1474500 -17.768628 -17.768628 -0.004965656 -0.0021292766 -0.0066532924 -0.0061143989 -17.768628 0 1474600 -17.768628 -17.768628 -9.8355911e-05 -8.7399728e-05 0.00012282411 -0.00033049211 -17.768628 0 1474700 -17.768628 -17.768628 4.8063679e-07 6.4062685e-06 -2.064606e-06 -2.8997521e-06 -17.768628 0 1474708 -17.768628 -17.768628 -3.3015169e-07 -8.6420443e-07 -3.5975014e-07 2.3349951e-07 -17.768628 0 Loop time of 1.50481 on 1 procs for 729 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 = -17.7685265647 -17.7686278027 -17.7686278027 Force two-norm initial, final = 0.0522866 9.71993e-09 Force max component initial, final = 0.0513001 3.68444e-09 Final line search alpha, max atom move = 1 3.68444e-09 Iterations, force evaluations = 729 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.424 | 1.424 | 1.424 | 0.0 | 94.63 Neigh | 0.0040987 | 0.0040987 | 0.0040987 | 0.0 | 0.27 Comm | 0.018641 | 0.018641 | 0.018641 | 0.0 | 1.24 Output | 0.00015688 | 0.00015688 | 0.00015688 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.05 Other | | 0.05716 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 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 : 1474708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474708 -17.772612 -17.772612 -5.316808 1.5348 -0.4387805 -17.046443 -17.772612 0 1474800 -17.772813 -17.772813 -0.17808455 -0.67451189 0.21212457 -0.071866325 -17.772813 0 1474900 -17.772819 -17.772819 -0.11243297 -0.46872525 -0.040828716 0.17225506 -17.772819 0 1475000 -17.772819 -17.772819 -0.030704206 -0.1154458 -0.046737632 0.070070817 -17.772819 0 1475100 -17.772819 -17.772819 0.0060269027 0.012762632 -0.0031216236 0.0084397003 -17.772819 0 1475200 -17.772819 -17.772819 0.00040708726 0.0018534182 -0.000193791 -0.00043836538 -17.772819 0 1475289 -17.772819 -17.772819 0.00027256964 0.00019192913 0.00023958152 0.00038619828 -17.772819 0 Loop time of 1.25032 on 1 procs for 581 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 = -17.7726116654 -17.7728191141 -17.7728191141 Force two-norm initial, final = 0.0740466 2.37034e-06 Force max component initial, final = 0.0726767 1.64653e-06 Final line search alpha, max atom move = 1 1.64653e-06 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1683 | 1.1683 | 1.1683 | 0.0 | 93.44 Neigh | 0.017652 | 0.017652 | 0.017652 | 0.0 | 1.41 Comm | 0.016231 | 0.016231 | 0.016231 | 0.0 | 1.30 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.05 Other | | 0.04741 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1475289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475289 -17.778014 -17.778014 -6.8895807 1.8343047 -0.54667791 -21.956369 -17.778014 0 1475300 -17.778292 -17.778292 0.88911231 0.2860548 -0.70483879 3.0861209 -17.778292 0 1475400 -17.778357 -17.778357 -0.068276335 0.38525343 -0.48790776 -0.10217468 -17.778357 0 1475500 -17.778365 -17.778365 -0.057916302 -0.13288737 -0.062328582 0.021467046 -17.778365 0 1475600 -17.778366 -17.778366 -0.010705883 0.021406905 -0.038362543 -0.015162011 -17.778366 0 1475700 -17.778366 -17.778366 0.031086819 0.018284164 0.041773429 0.033202864 -17.778366 0 1475800 -17.778366 -17.778366 -5.3072987e-06 2.8205363e-05 1.8797508e-05 -6.2924767e-05 -17.778366 0 1475900 -17.778366 -17.778366 -4.632972e-05 -6.5071632e-05 -4.4492037e-05 -2.9425492e-05 -17.778366 0 1475909 -17.778366 -17.778366 -1.9194948e-06 -6.4335372e-06 -3.0780426e-05 3.1455479e-05 -17.778366 0 Loop time of 1.27853 on 1 procs for 620 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 = -17.7780141786 -17.7783657314 -17.7783657314 Force two-norm initial, final = 0.0953143 1.89809e-07 Force max component initial, final = 0.0935883 1.34078e-07 Final line search alpha, max atom move = 1 1.34078e-07 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.187 | 1.187 | 1.187 | 0.0 | 92.84 Neigh | 0.025238 | 0.025238 | 0.025238 | 0.0 | 1.97 Comm | 0.017251 | 0.017251 | 0.017251 | 0.0 | 1.35 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.05 Other | | 0.04833 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 63 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 : 1475909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475909 -17.784848 -17.784848 -7.7279026 2.9617059 -0.49498144 -25.650432 -17.784848 0 1476000 -17.785353 -17.785353 0.59724811 0.76273809 0.68265218 0.34635406 -17.785353 0 1476100 -17.785359 -17.785359 -0.0029596053 -0.01540404 0.011366997 -0.0048417726 -17.785359 0 1476200 -17.785359 -17.785359 -0.0002578195 -2.4001291e-05 5.3000906e-05 -0.0008024581 -17.785359 0 1476300 -17.785359 -17.785359 -0.00057299422 -0.0016579025 -0.0010623395 0.0010012593 -17.785359 0 1476353 -17.785359 -17.785359 -0.00063160754 -0.0009872755 -0.0011937934 0.00028624628 -17.785359 0 Loop time of 0.904384 on 1 procs for 444 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 = -17.784848403 -17.7853585858 -17.7853585858 Force two-norm initial, final = 0.111769 7.04791e-06 Force max component initial, final = 0.109302 5.08546e-06 Final line search alpha, max atom move = 1 5.08546e-06 Iterations, force evaluations = 444 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84613 | 0.84613 | 0.84613 | 0.0 | 93.56 Neigh | 0.012058 | 0.012058 | 0.012058 | 0.0 | 1.33 Comm | 0.011806 | 0.011806 | 0.011806 | 0.0 | 1.31 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.01 Modify | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.05 Other | | 0.03391 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 32 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476353 -17.793078 -17.793078 -9.9845485 2.0036074 -0.70997508 -31.247278 -17.793078 0 1476400 -17.793784 -17.793784 0.21598587 0.65549525 -0.14888375 0.14134612 -17.793784 0 1476500 -17.793817 -17.793817 -0.10748049 -0.65831977 0.13735309 0.19852521 -17.793817 0 1476600 -17.79382 -17.79382 0.22290041 0.073857001 0.42364921 0.17119503 -17.79382 0 1476700 -17.793821 -17.793821 -0.16590325 -0.40222183 -0.29551451 0.20002658 -17.793821 0 1476800 -17.793823 -17.793823 -0.0070130129 -0.0047192908 -0.0054251693 -0.010894578 -17.793823 0 1476900 -17.793823 -17.793823 0.0015578376 -0.00026494543 0.001233088 0.0037053702 -17.793823 0 1477000 -17.793823 -17.793823 0.00058715302 0.00073824191 0.0019215041 -0.00089828699 -17.793823 0 1477100 -17.793823 -17.793823 -0.00022057539 -0.00021540131 -0.00041990884 -2.6416033e-05 -17.793823 0 1477194 -17.793823 -17.793823 -5.0827491e-05 -0.00012013618 -6.5353522e-05 3.3007225e-05 -17.793823 0 Loop time of 1.67946 on 1 procs for 841 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 = -17.7930784048 -17.7938230008 -17.7938230008 Force two-norm initial, final = 0.135424 6.09868e-07 Force max component initial, final = 0.133105 5.11502e-07 Final line search alpha, max atom move = 1 5.11502e-07 Iterations, force evaluations = 841 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5693 | 1.5693 | 1.5693 | 0.0 | 93.44 Neigh | 0.022991 | 0.022991 | 0.022991 | 0.0 | 1.37 Comm | 0.021321 | 0.021321 | 0.021321 | 0.0 | 1.27 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.01 Modify | 0.00079656 | 0.00079656 | 0.00079656 | 0.0 | 0.05 Other | | 0.0649 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1477194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477194 -17.802757 -17.802757 -11.048272 2.5501553 -0.4840115 -35.210959 -17.802757 0 1477200 -17.803395 -17.803395 1.8956741 4.8316788 4.1132427 -3.2578993 -17.803395 0 1477300 -17.803721 -17.803721 -0.16497096 -0.29029533 -0.11397772 -0.090639835 -17.803721 0 1477400 -17.803725 -17.803725 0.18910117 0.12803669 0.0080264591 0.43124037 -17.803725 0 1477500 -17.803726 -17.803726 -0.055275426 0.040671883 -0.1085739 -0.097924258 -17.803726 0 1477600 -17.803726 -17.803726 -0.003347645 0.0055258838 -0.0043970605 -0.011171758 -17.803726 0 1477700 -17.803726 -17.803726 -0.0011579768 -0.0012563192 -0.0013058366 -0.00091177456 -17.803726 0 1477800 -17.803726 -17.803726 1.293799e-07 -8.0519103e-05 9.3088677e-06 7.1598375e-05 -17.803726 0 1477884 -17.803726 -17.803726 -5.2916528e-06 -4.5984445e-06 -6.3997435e-06 -4.8767704e-06 -17.803726 0 Loop time of 1.43619 on 1 procs for 690 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 = -17.8027573899 -17.8037256775 -17.8037256775 Force two-norm initial, final = 0.152648 4.55464e-08 Force max component initial, final = 0.149926 2.72383e-08 Final line search alpha, max atom move = 1 2.72383e-08 Iterations, force evaluations = 690 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3395 | 1.3395 | 1.3395 | 0.0 | 93.27 Neigh | 0.021716 | 0.021716 | 0.021716 | 0.0 | 1.51 Comm | 0.019046 | 0.019046 | 0.019046 | 0.0 | 1.33 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00069952 | 0.00069952 | 0.00069952 | 0.0 | 0.05 Other | | 0.05513 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1477884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477884 -17.813898 -17.813898 -12.730933 1.3080732 -0.65496351 -38.84591 -17.813898 0 1477900 -17.814915 -17.814915 2.4337979 -2.1558775 10.82664 -1.3693692 -17.814915 0 1478000 -17.815098 -17.815098 -0.082014658 -0.18892482 -0.091932644 0.034813487 -17.815098 0 1478100 -17.8151 -17.8151 -0.024684165 -0.040229493 -0.10155524 0.067732238 -17.8151 0 1478200 -17.815101 -17.815101 -0.064772274 -0.20387873 -0.00020050926 0.0097624151 -17.815101 0 1478300 -17.815101 -17.815101 -0.0050573576 -0.001837901 0.0029915063 -0.016325678 -17.815101 0 1478400 -17.815101 -17.815101 -0.0029997838 -0.0066285953 -0.0066010502 0.0042302942 -17.815101 0 1478500 -17.815101 -17.815101 0.00033028801 0.00044379544 0.00021753534 0.00032953325 -17.815101 0 1478566 -17.815101 -17.815101 -0.0007761474 4.6543406e-07 -0.00074107773 -0.0015878299 -17.815101 0 Loop time of 1.38759 on 1 procs for 682 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 = -17.8138981397 -17.8151012402 -17.8151012402 Force two-norm initial, final = 0.168057 7.47565e-06 Force max component initial, final = 0.165325 6.75791e-06 Final line search alpha, max atom move = 1 6.75791e-06 Iterations, force evaluations = 682 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.291 | 1.291 | 1.291 | 0.0 | 93.04 Neigh | 0.024452 | 0.024452 | 0.024452 | 0.0 | 1.76 Comm | 0.018004 | 0.018004 | 0.018004 | 0.0 | 1.30 Output | 0.00011683 | 0.00011683 | 0.00011683 | 0.0 | 0.01 Modify | 0.00066972 | 0.00066972 | 0.00066972 | 0.0 | 0.05 Other | | 0.05335 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 1478566 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478566 -17.82622 -17.82622 -14.041476 -0.48118478 -0.43905576 -41.204189 -17.82622 0 1478600 -17.827508 -17.827508 -0.13611879 -0.13193169 -0.51073001 0.23430533 -17.827508 0 1478700 -17.827627 -17.827627 -0.2695828 -0.31835733 -0.11747101 -0.37292005 -17.827627 0 1478800 -17.827628 -17.827628 0.034232242 0.018925956 0.032792775 0.050977995 -17.827628 0 1478900 -17.827628 -17.827628 0.021194778 0.10727031 -0.099241395 0.055555419 -17.827628 0 1479000 -17.827629 -17.827629 0.0013904657 0.00065151855 0.00048686364 0.0030330148 -17.827629 0 1479100 -17.827629 -17.827629 0.0042433656 0.0031307009 0.00086207632 0.0087373197 -17.827629 0 1479200 -17.827629 -17.827629 0.00010466839 4.0441346e-07 0.00020621121 0.00010738953 -17.827629 0 1479279 -17.827629 -17.827629 -1.237566e-07 5.5650835e-06 -6.7446412e-06 8.0828786e-07 -17.827629 0 Loop time of 1.51916 on 1 procs for 713 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8262198951 -17.8276285192 -17.8276285192 Force two-norm initial, final = 0.17814 2.35269e-07 Force max component initial, final = 0.17527 4.55181e-08 Final line search alpha, max atom move = 0.5 2.27591e-08 Iterations, force evaluations = 713 1423 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4176 | 1.4176 | 1.4176 | 0.0 | 93.31 Neigh | 0.023119 | 0.023119 | 0.023119 | 0.0 | 1.52 Comm | 0.020082 | 0.020082 | 0.020082 | 0.0 | 1.32 Output | 0.00015378 | 0.00015378 | 0.00015378 | 0.0 | 0.01 Modify | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.05 Other | | 0.05754 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 56 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479279 -17.839246 -17.839246 -14.755092 -1.9549261 -0.67962321 -41.630725 -17.839246 0 1479300 -17.840504 -17.840504 -0.099158568 0.90354337 0.63841059 -1.8394297 -17.840504 0 1479400 -17.840655 -17.840655 -1.7534508 -0.05824661 -2.6897418 -2.5123641 -17.840655 0 1479500 -17.840672 -17.840672 -0.043605222 -0.10036772 0.097073782 -0.12752173 -17.840672 0 1479600 -17.840673 -17.840673 0.020662772 0.046452243 -0.0077543764 0.023290449 -17.840673 0 1479700 -17.840673 -17.840673 -0.0092105699 -0.016020494 -0.010181748 -0.001429468 -17.840673 0 1479800 -17.840673 -17.840673 -0.010780761 -0.013229715 -0.0097418426 -0.009370724 -17.840673 0 1479900 -17.840673 -17.840673 -0.00067760465 -0.00028609465 -0.00074906384 -0.00099765545 -17.840673 0 1479937 -17.840673 -17.840673 -1.8126624e-05 -0.0001366407 -4.0566849e-05 0.00012282768 -17.840673 0 Loop time of 1.34938 on 1 procs for 658 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 = -17.8392459085 -17.8406727852 -17.8406727852 Force two-norm initial, final = 0.180157 9.35627e-07 Force max component initial, final = 0.176982 5.80508e-07 Final line search alpha, max atom move = 1 5.80508e-07 Iterations, force evaluations = 658 1313 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2513 | 1.2513 | 1.2513 | 0.0 | 92.73 Neigh | 0.028491 | 0.028491 | 0.028491 | 0.0 | 2.11 Comm | 0.017859 | 0.017859 | 0.017859 | 0.0 | 1.32 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.05 Other | | 0.05098 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1479937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479937 -17.851758 -17.851758 -13.192245 -2.2089089 0.88794636 -38.255772 -17.851758 0 1480000 -17.852945 -17.852945 -0.040999411 1.1599394 -1.5351088 0.25217112 -17.852945 0 1480100 -17.852969 -17.852969 0.43803431 0.31606367 1.5174474 -0.51940811 -17.852969 0 1480200 -17.852972 -17.852972 -0.01181766 0.17270854 -0.18962268 -0.018538844 -17.852972 0 1480300 -17.852972 -17.852972 0.00092566397 0.0016430861 0.0013502938 -0.00021638803 -17.852972 0 1480400 -17.852973 -17.852973 0.005745675 0.043553573 0.075719743 -0.10203629 -17.852973 0 1480500 -17.852973 -17.852973 0.0015285002 0.0025605609 -0.00092347248 0.0029484121 -17.852973 0 1480600 -17.852973 -17.852973 -0.0011010885 -0.0012987636 -0.0016438118 -0.0003606899 -17.852973 0 1480644 -17.852973 -17.852973 -0.00013620998 5.7359772e-05 -0.0004595664 -6.423307e-06 -17.852973 0 Loop time of 1.50515 on 1 procs for 707 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 = -17.8517575933 -17.8529728382 -17.8529728382 Force two-norm initial, final = 0.165658 2.19256e-06 Force max component initial, final = 0.162543 1.95172e-06 Final line search alpha, max atom move = 1 1.95172e-06 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3954 | 1.3954 | 1.3954 | 0.0 | 92.71 Neigh | 0.032591 | 0.032591 | 0.032591 | 0.0 | 2.17 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 1.30 Output | 0.00014424 | 0.00014424 | 0.00014424 | 0.0 | 0.01 Modify | 0.0007441 | 0.0007441 | 0.0007441 | 0.0 | 0.05 Other | | 0.0568 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1480644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1480644 -17.862157 -17.862157 -10.445629 -3.074069 2.3497221 -30.61254 -17.862157 0 1480700 -17.862896 -17.862896 0.89528423 2.6396989 -0.10911615 0.15526995 -17.862896 0 1480800 -17.862931 -17.862931 -0.0012638044 -0.0012717124 0.021748828 -0.024268529 -17.862931 0 1480900 -17.862931 -17.862931 0.00077294537 0.0002105627 0.00068675829 0.0014215151 -17.862931 0 1481000 -17.862931 -17.862931 -0.00012743918 0.0011070583 0.0015129032 -0.0030022791 -17.862931 0 1481039 -17.862931 -17.862931 0.00015773015 6.3200727e-05 0.00012892319 0.00028106655 -17.862931 0 Loop time of 0.801109 on 1 procs for 395 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 = -17.8621565232 -17.8629309748 -17.8629309748 Force two-norm initial, final = 0.133333 1.35007e-06 Force max component initial, final = 0.130006 1.19375e-06 Final line search alpha, max atom move = 1 1.19375e-06 Iterations, force evaluations = 395 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73916 | 0.73916 | 0.73916 | 0.0 | 92.27 Neigh | 0.019944 | 0.019944 | 0.019944 | 0.0 | 2.49 Comm | 0.010852 | 0.010852 | 0.010852 | 0.0 | 1.35 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.05 Other | | 0.03068 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1481039 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481039 -17.868639 -17.868639 -6.7079152 -5.5633483 3.9711969 -18.531594 -17.868639 0 1481100 -17.86891 -17.86891 -0.27531745 -0.45732451 -0.2695245 -0.099103346 -17.86891 0 1481200 -17.868917 -17.868917 0.009849805 0.054020518 -0.0099205716 -0.014550532 -17.868917 0 1481300 -17.868917 -17.868917 0.011583882 0.0330856 -0.027659495 0.029325541 -17.868917 0 1481400 -17.868917 -17.868917 9.3062048e-05 0.00054710449 0.0004417262 -0.00070964455 -17.868917 0 1481500 -17.868917 -17.868917 -2.6649144e-07 -9.5644624e-06 -1.3545957e-05 2.2310945e-05 -17.868917 0 1481600 -17.868917 -17.868917 4.9513117e-06 1.0048383e-05 3.45591e-06 1.349642e-06 -17.868917 0 1481700 -17.868917 -17.868917 -2.6204153e-09 -2.4211233e-09 -7.7339556e-09 2.2938331e-09 -17.868917 0 1481787 -17.868917 -17.868917 6.577922e-10 5.8591343e-10 7.8617899e-10 6.0128417e-10 -17.868917 0 Loop time of 1.57719 on 1 procs for 748 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8686389844 -17.8689169707 -17.8689169707 Force two-norm initial, final = 0.0851962 4.90704e-12 Force max component initial, final = 0.0786718 3.33652e-12 Final line search alpha, max atom move = 1 3.33652e-12 Iterations, force evaluations = 748 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4858 | 1.4858 | 1.4858 | 0.0 | 94.20 Neigh | 0.011433 | 0.011433 | 0.011433 | 0.0 | 0.72 Comm | 0.018793 | 0.018793 | 0.018793 | 0.0 | 1.19 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00075126 | 0.00075126 | 0.00075126 | 0.0 | 0.05 Other | | 0.06031 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481787 -17.87004 -17.87004 -1.3914218 -6.7499476 5.839765 -3.2640827 -17.87004 0 1481800 -17.870051 -17.870051 2.1253958 4.2036547 1.4526289 0.71990386 -17.870051 0 1481900 -17.870056 -17.870056 0.0067191719 0.046733248 0.21643498 -0.24301072 -17.870056 0 1482000 -17.870057 -17.870057 -0.0702912 -0.082784395 -0.19014117 0.06205197 -17.870057 0 1482100 -17.870057 -17.870057 0.0091097404 0.039673688 0.00983307 -0.022177536 -17.870057 0 1482200 -17.870057 -17.870057 0.0010443446 0.015925335 -0.011727203 -0.0010650976 -17.870057 0 1482300 -17.870057 -17.870057 0.00060321997 -0.0070832813 0.00046555394 0.0084273872 -17.870057 0 1482400 -17.870057 -17.870057 0.00039885002 0.00070031363 0.0019139159 -0.0014176795 -17.870057 0 1482426 -17.870057 -17.870057 2.7013047e-05 -7.552874e-05 3.0890893e-05 0.00012567699 -17.870057 0 Loop time of 1.34226 on 1 procs for 639 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 = -17.8700404564 -17.8700569568 -17.8700569568 Force two-norm initial, final = 0.0404245 9.40788e-07 Force max component initial, final = 0.0286492 5.33427e-07 Final line search alpha, max atom move = 1 5.33427e-07 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2685 | 1.2685 | 1.2685 | 0.0 | 94.51 Neigh | 0.004041 | 0.004041 | 0.004041 | 0.0 | 0.30 Comm | 0.015892 | 0.015892 | 0.015892 | 0.0 | 1.18 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00063086 | 0.00063086 | 0.00063086 | 0.0 | 0.05 Other | | 0.05304 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 11 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1482426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1482426 -17.866639 -17.866639 3.8620828 -7.317894 7.3370105 11.567132 -17.866639 0 1482500 -17.866747 -17.866747 0.21771319 0.27512208 0.53340337 -0.15538587 -17.866747 0 1482600 -17.866752 -17.866752 -0.036800001 0.44737076 -0.39484048 -0.16293028 -17.866752 0 1482700 -17.866755 -17.866755 -0.069319117 -0.16472136 0.063860327 -0.10709632 -17.866755 0 1482800 -17.866756 -17.866756 0.068252007 0.02864994 0.12431409 0.051791988 -17.866756 0 1482900 -17.866756 -17.866756 0.034276257 0.024455612 0.050727441 0.027645716 -17.866756 0 1483000 -17.866756 -17.866756 0.014807085 0.0196006 0.011365973 0.01345468 -17.866756 0 1483100 -17.866756 -17.866756 0.0080052277 0.00056779908 0.015738161 0.0077097229 -17.866756 0 1483200 -17.866756 -17.866756 0.0033605054 0.0015203975 0.0057882891 0.0027728297 -17.866756 0 1483300 -17.866756 -17.866756 0.0032260337 0.00087776473 0.0017175458 0.0070827906 -17.866756 0 1483400 -17.866756 -17.866756 0.00088088659 0.0035326777 -0.0013744921 0.00048447414 -17.866756 0 1483489 -17.866756 -17.866756 0.0001429338 -0.0014799583 0.0024699754 -0.00056121571 -17.866756 0 Loop time of 2.13837 on 1 procs for 1063 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 = -17.8666390637 -17.8667559385 -17.8667559385 Force two-norm initial, final = 0.0665927 1.24914e-05 Force max component initial, final = 0.0490914 1.04828e-05 Final line search alpha, max atom move = 1 1.04828e-05 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0209 | 2.0209 | 2.0209 | 0.0 | 94.51 Neigh | 0.0070052 | 0.0070052 | 0.0070052 | 0.0 | 0.33 Comm | 0.025599 | 0.025599 | 0.025599 | 0.0 | 1.20 Output | 0.00020576 | 0.00020576 | 0.00020576 | 0.0 | 0.01 Modify | 0.0010121 | 0.0010121 | 0.0010121 | 0.0 | 0.05 Other | | 0.08366 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1483489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483489 -17.860055 -17.860055 8.0793593 -6.1812303 7.9500527 22.469256 -17.860055 0 1483500 -17.860314 -17.860314 -2.4670191 -10.156451 0.69250179 2.0628919 -17.860314 0 1483600 -17.860417 -17.860417 0.23400921 0.35667427 -0.052459679 0.39781305 -17.860417 0 1483700 -17.860417 -17.860417 0.017281526 0.017807321 0.022580445 0.011456811 -17.860417 0 1483800 -17.860417 -17.860417 0.00059649178 0.00083385006 0.0023631538 -0.0014075285 -17.860417 0 1483900 -17.860417 -17.860417 0.0011454652 0.0051121817 -0.00021753922 -0.0014582468 -17.860417 0 1484000 -17.860417 -17.860417 -0.00033070722 -0.00022373872 -0.00046679983 -0.00030158311 -17.860417 0 1484100 -17.860417 -17.860417 9.8223858e-06 -3.8129271e-05 3.8254615e-05 2.9341813e-05 -17.860417 0 1484200 -17.860417 -17.860417 7.1445943e-07 8.0568105e-07 8.4128035e-07 4.9641689e-07 -17.860417 0 1484300 -17.860417 -17.860417 1.2572068e-08 3.7722461e-09 2.0703567e-08 1.324039e-08 -17.860417 0 1484344 -17.860417 -17.860417 3.9871396e-08 5.8787275e-08 2.1437043e-08 3.9389869e-08 -17.860417 0 Loop time of 1.79535 on 1 procs for 855 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 = -17.8600547415 -17.8604173991 -17.8604173991 Force two-norm initial, final = 0.106118 3.14606e-10 Force max component initial, final = 0.0953746 2.49637e-10 Final line search alpha, max atom move = 1 2.49637e-10 Iterations, force evaluations = 855 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6894 | 1.6894 | 1.6894 | 0.0 | 94.10 Neigh | 0.012645 | 0.012645 | 0.012645 | 0.0 | 0.70 Comm | 0.02271 | 0.02271 | 0.02271 | 0.0 | 1.26 Output | 0.00016975 | 0.00016975 | 0.00016975 | 0.0 | 0.01 Modify | 0.00087762 | 0.00087762 | 0.00087762 | 0.0 | 0.05 Other | | 0.06954 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1484344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484344 -17.86693 -17.86693 -7.6890911 -1.469272 -0.11647795 -21.481523 -17.86693 0 1484400 -17.867295 -17.867295 -0.28067836 -0.40243837 -0.48079336 0.041196664 -17.867295 0 1484500 -17.867304 -17.867304 0.0088995823 0.010611962 0.0037979323 0.012288853 -17.867304 0 1484600 -17.867304 -17.867304 0.055716695 0.051397444 0.012439815 0.10331282 -17.867304 0 1484700 -17.867304 -17.867304 -0.0031868632 -0.0032761026 -0.0032198326 -0.0030646542 -17.867304 0 1484800 -17.867304 -17.867304 0.0001618593 -6.2107749e-05 -4.2704227e-05 0.00059038987 -17.867304 0 1484900 -17.867304 -17.867304 -0.00073011687 -0.00044060094 -0.00050466321 -0.0012450865 -17.867304 0 1485000 -17.867304 -17.867304 0.0001296827 0.00020326838 0.00020173415 -1.5954434e-05 -17.867304 0 1485041 -17.867304 -17.867304 -3.8167677e-06 3.2691753e-05 3.5840117e-05 -7.9982173e-05 -17.867304 0 Loop time of 1.44381 on 1 procs for 697 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 = -17.8669302668 -17.8673042662 -17.8673042662 Force two-norm initial, final = 0.0930632 3.98165e-07 Force max component initial, final = 0.0912039 3.39595e-07 Final line search alpha, max atom move = 1 3.39595e-07 Iterations, force evaluations = 697 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3528 | 1.3528 | 1.3528 | 0.0 | 93.70 Neigh | 0.015905 | 0.015905 | 0.015905 | 0.0 | 1.10 Comm | 0.017932 | 0.017932 | 0.017932 | 0.0 | 1.24 Output | 0.00013041 | 0.00013041 | 0.00013041 | 0.0 | 0.01 Modify | 0.00072312 | 0.00072312 | 0.00072312 | 0.0 | 0.05 Other | | 0.05627 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 36 Dangerous builds = 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 : 1485041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485041 -17.859781 -17.859781 9.1172721 -6.5409359 8.8134095 25.079343 -17.859781 0 1485100 -17.860213 -17.860213 0.557585 0.16944678 0.97152049 0.53178773 -17.860213 0 1485200 -17.860226 -17.860226 -0.076544006 0.11074437 -0.2153026 -0.12507379 -17.860226 0 1485300 -17.860227 -17.860227 -0.015461094 0.018093944 -0.056519141 -0.0079580842 -17.860227 0 1485400 -17.860227 -17.860227 0.0050850704 -0.024510602 -0.051149656 0.090915469 -17.860227 0 1485500 -17.860228 -17.860228 -0.0047233943 -0.038080445 0.01710675 0.0068035122 -17.860228 0 1485600 -17.860228 -17.860228 -0.0018555572 -0.0040218589 -0.0020865649 0.0005417523 -17.860228 0 1485672 -17.860228 -17.860228 -0.00014258289 -0.00064938085 0.00033700155 -0.00011536936 -17.860228 0 Loop time of 1.30152 on 1 procs for 631 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 = -17.8597813155 -17.8602275442 -17.8602275442 Force two-norm initial, final = 0.117995 3.22643e-06 Force max component initial, final = 0.106451 2.75755e-06 Final line search alpha, max atom move = 1 2.75755e-06 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2235 | 1.2235 | 1.2235 | 0.0 | 94.01 Neigh | 0.011416 | 0.011416 | 0.011416 | 0.0 | 0.88 Comm | 0.016305 | 0.016305 | 0.016305 | 0.0 | 1.25 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.05 Other | | 0.04953 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1485672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485672 -17.852084 -17.852084 9.5480218 -6.563138 8.0515031 27.1557 -17.852084 0 1485700 -17.85255 -17.85255 -0.99650618 -0.12763519 -2.8430344 -0.018848977 -17.85255 0 1485800 -17.852593 -17.852593 0.020135465 0.058791429 -0.0086257822 0.010240748 -17.852593 0 1485900 -17.852594 -17.852594 -0.0041364413 -0.012230503 -0.028524234 0.028345413 -17.852594 0 1486000 -17.852595 -17.852595 -0.034135842 0.066991554 -0.0066273188 -0.16277176 -17.852595 0 1486100 -17.852595 -17.852595 0.0013463443 0.00076535443 0.0021818667 0.0010918117 -17.852595 0 1486200 -17.852595 -17.852595 -0.0016723762 -0.0020140742 -0.002338394 -0.00066466036 -17.852595 0 1486300 -17.852595 -17.852595 0.00052191974 0.0017836724 -0.00023534455 1.7431361e-05 -17.852595 0 1486336 -17.852595 -17.852595 3.5365266e-05 7.4243862e-05 2.1676494e-05 1.0175443e-05 -17.852595 0 Loop time of 1.40883 on 1 procs for 664 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 = -17.852084157 -17.8525946446 -17.8525946446 Force two-norm initial, final = 0.125391 3.32088e-07 Force max component initial, final = 0.115295 3.15355e-07 Final line search alpha, max atom move = 1 3.15355e-07 Iterations, force evaluations = 664 1327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3164 | 1.3164 | 1.3164 | 0.0 | 93.44 Neigh | 0.01802 | 0.01802 | 0.01802 | 0.0 | 1.28 Comm | 0.018553 | 0.018553 | 0.018553 | 0.0 | 1.32 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.05 Other | | 0.05502 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1486336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486336 -17.844903 -17.844903 9.0903185 -5.4676237 6.8978714 25.840708 -17.844903 0 1486400 -17.845346 -17.845346 -0.16978821 -0.36686096 0.11415432 -0.256658 -17.845346 0 1486500 -17.845359 -17.845359 0.021544772 0.075369076 -0.0094857139 -0.0012490473 -17.845359 0 1486600 -17.845359 -17.845359 0.013581053 0.022328974 -0.0076746531 0.026088839 -17.845359 0 1486700 -17.845359 -17.845359 -0.0048944763 -0.004100965 -0.0042444906 -0.0063379734 -17.845359 0 1486800 -17.845359 -17.845359 -0.0013404223 -0.0038241872 0.031300143 -0.031497222 -17.845359 0 1486900 -17.845359 -17.845359 0.0042787684 0.0051333519 -0.00050809471 0.0082110479 -17.845359 0 1487000 -17.845359 -17.845359 -0.0026372443 -0.0011088688 -0.0024978474 -0.0043050168 -17.845359 0 1487090 -17.845359 -17.845359 -0.00028448409 -0.00013162236 -0.00042539413 -0.00029643578 -17.845359 0 Loop time of 1.54461 on 1 procs for 754 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 = -17.8449029893 -17.8453594876 -17.8453594876 Force two-norm initial, final = 0.117781 2.38836e-06 Force max component initial, final = 0.109744 1.80703e-06 Final line search alpha, max atom move = 1 1.80703e-06 Iterations, force evaluations = 754 1505 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4517 | 1.4517 | 1.4517 | 0.0 | 93.98 Neigh | 0.013924 | 0.013924 | 0.013924 | 0.0 | 0.90 Comm | 0.018688 | 0.018688 | 0.018688 | 0.0 | 1.21 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00074267 | 0.00074267 | 0.00074267 | 0.0 | 0.05 Other | | 0.05947 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1487090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487090 -17.838763 -17.838763 7.4722358 -4.989942 5.2210017 22.185648 -17.838763 0 1487100 -17.839001 -17.839001 1.1111896 -0.63331827 -4.590118 8.5570051 -17.839001 0 1487200 -17.839097 -17.839097 -0.30455431 0.47186114 -0.68156005 -0.70396401 -17.839097 0 1487300 -17.839099 -17.839099 -0.0023778368 1.4266054e-05 0.18047933 -0.18762711 -17.839099 0 1487400 -17.839099 -17.839099 0.021177825 0.034113614 0.053150476 -0.023730615 -17.839099 0 1487500 -17.839099 -17.839099 0.02327807 0.030526285 -0.021384456 0.060692382 -17.839099 0 1487600 -17.839099 -17.839099 0.00056063566 0.0076739602 0.0086445034 -0.014636557 -17.839099 0 1487700 -17.839099 -17.839099 -0.00028531226 -0.00073429657 -8.5663956e-05 -3.5976263e-05 -17.839099 0 1487784 -17.839099 -17.839099 -0.0001298234 -7.044607e-05 6.3544052e-05 -0.00038256818 -17.839099 0 Loop time of 1.43462 on 1 procs for 694 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 = -17.8387634633 -17.8390990393 -17.8390990393 Force two-norm initial, final = 0.100678 1.93685e-06 Force max component initial, final = 0.0942478 1.62514e-06 Final line search alpha, max atom move = 1 1.62514e-06 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3495 | 1.3495 | 1.3495 | 0.0 | 94.07 Neigh | 0.012119 | 0.012119 | 0.012119 | 0.0 | 0.84 Comm | 0.017683 | 0.017683 | 0.017683 | 0.0 | 1.23 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00066733 | 0.00066733 | 0.00066733 | 0.0 | 0.05 Other | | 0.05449 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1487784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487784 -17.833942 -17.833942 6.1740693 -3.2631365 4.1944711 17.590873 -17.833942 0 1487800 -17.83412 -17.83412 -2.1642537 -3.7484791 -4.9870273 2.2427453 -17.83412 0 1487900 -17.834152 -17.834152 -0.057311342 0.049349312 -0.065854386 -0.15542895 -17.834152 0 1488000 -17.834152 -17.834152 -0.1105969 -0.048678817 -0.044294439 -0.23881745 -17.834152 0 1488100 -17.834153 -17.834153 -0.018167759 0.007319161 -0.089276486 0.02745405 -17.834153 0 1488200 -17.834154 -17.834154 0.038013278 0.20249746 -0.045563363 -0.04289426 -17.834154 0 1488300 -17.834154 -17.834154 0.016013111 0.001294015 0.027588189 0.019157128 -17.834154 0 1488400 -17.834154 -17.834154 -0.00085679195 -0.0017714865 -0.00020734806 -0.00059154126 -17.834154 0 1488500 -17.834154 -17.834154 -7.6859105e-05 -0.00025921355 1.6970908e-06 2.693914e-05 -17.834154 0 1488526 -17.834154 -17.834154 9.5061461e-06 2.9374441e-05 4.0203221e-07 -1.2580348e-06 -17.834154 0 Loop time of 1.53342 on 1 procs for 742 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8339423228 -17.8341538071 -17.8341538071 Force two-norm initial, final = 0.07931 3.51157e-07 Force max component initial, final = 0.0747465 1.24848e-07 Final line search alpha, max atom move = 0.5 6.24239e-08 Iterations, force evaluations = 742 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4462 | 1.4462 | 1.4462 | 0.0 | 94.31 Neigh | 0.0089686 | 0.0089686 | 0.0089686 | 0.0 | 0.58 Comm | 0.018471 | 0.018471 | 0.018471 | 0.0 | 1.20 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.00076103 | 0.00076103 | 0.00076103 | 0.0 | 0.05 Other | | 0.05888 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1488526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488526 -17.830557 -17.830557 4.303216 -1.8461079 2.5009211 12.254835 -17.830557 0 1488600 -17.830658 -17.830658 -0.076611529 -0.22357031 0.064312563 -0.070576845 -17.830658 0 1488700 -17.830659 -17.830659 0.046749974 -0.030632336 0.33928455 -0.16840229 -17.830659 0 1488800 -17.83066 -17.83066 -0.086303855 0.010832451 -0.28352144 0.013777427 -17.83066 0 1488900 -17.83066 -17.83066 -0.017421447 -0.010286612 -0.023994109 -0.017983619 -17.83066 0 1489000 -17.830661 -17.830661 -0.02275589 -0.021453302 -0.021044237 -0.02577013 -17.830661 0 1489100 -17.830661 -17.830661 0.012277756 0.019581717 0.01782011 -0.00056855905 -17.830661 0 1489200 -17.830661 -17.830661 -0.0016516909 -0.0078511093 -0.0064194753 0.0093155119 -17.830661 0 1489300 -17.830661 -17.830661 -0.0030229284 -0.0048742102 -0.0020573386 -0.0021372363 -17.830661 0 1489336 -17.830661 -17.830661 0.001782488 0.0013411921 0.0020415327 0.0019647391 -17.830661 0 Loop time of 1.71704 on 1 procs for 810 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 = -17.8305572682 -17.8306605271 -17.8306605271 Force two-norm initial, final = 0.0545846 1.34473e-05 Force max component initial, final = 0.0520833 8.67773e-06 Final line search alpha, max atom move = 1 8.67773e-06 Iterations, force evaluations = 810 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6217 | 1.6217 | 1.6217 | 0.0 | 94.45 Neigh | 0.0077639 | 0.0077639 | 0.0077639 | 0.0 | 0.45 Comm | 0.020367 | 0.020367 | 0.020367 | 0.0 | 1.19 Output | 0.00015712 | 0.00015712 | 0.00015712 | 0.0 | 0.01 Modify | 0.0007844 | 0.0007844 | 0.0007844 | 0.0 | 0.05 Other | | 0.06627 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 1489336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489336 -17.828681 -17.828681 3.1010921 -0.41767524 1.9828606 7.7380909 -17.828681 0 1489400 -17.828717 -17.828717 0.020635544 0.024825208 0.035974998 0.0011064257 -17.828717 0 1489500 -17.828717 -17.828717 -0.0080471768 -0.061977417 0.024305247 0.01353064 -17.828717 0 1489600 -17.828717 -17.828717 0.0080970397 0.013720212 0.03303106 -0.022460153 -17.828717 0 1489700 -17.828717 -17.828717 0.0039100272 0.038850624 -0.035094027 0.0079734845 -17.828717 0 1489800 -17.828717 -17.828717 -0.00054149908 -0.0041906213 0.007444374 -0.0048782499 -17.828717 0 1489893 -17.828717 -17.828717 -0.00061774518 -0.00074295166 -0.0010275101 -8.277384e-05 -17.828717 0 Loop time of 1.12512 on 1 procs for 557 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 = -17.8286807588 -17.8287171459 -17.8287171459 Force two-norm initial, final = 0.0344281 5.88411e-06 Force max component initial, final = 0.0328918 4.36798e-06 Final line search alpha, max atom move = 1 4.36798e-06 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0645 | 1.0645 | 1.0645 | 0.0 | 94.61 Neigh | 0.002372 | 0.002372 | 0.002372 | 0.0 | 0.21 Comm | 0.013377 | 0.013377 | 0.013377 | 0.0 | 1.19 Output | 8.7261e-05 | 8.7261e-05 | 8.7261e-05 | 0.0 | 0.01 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.05 Other | | 0.04423 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 1489893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489893 -17.828391 -17.828391 -0.38260197 -0.65240077 -0.45255577 -0.042849376 -17.828391 0 1489900 -17.828391 -17.828391 0.0030502699 0.012218566 0.0025851903 -0.0056529468 -17.828391 0 1490000 -17.828391 -17.828391 -4.2468099e-05 -7.6994549e-05 -0.00030176634 0.00025135659 -17.828391 0 1490100 -17.828391 -17.828391 -4.3833211e-05 -7.5166917e-05 -5.9671574e-05 3.3388594e-06 -17.828391 0 1490114 -17.828391 -17.828391 -1.5242886e-05 -1.0145801e-05 -2.908792e-05 -6.4949385e-06 -17.828391 0 Loop time of 0.41451 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 = -17.8283906885 -17.8283909442 -17.8283909442 Force two-norm initial, final = 0.00343392 1.40044e-07 Force max component initial, final = 0.0027734 1.23654e-07 Final line search alpha, max atom move = 1 1.23654e-07 Iterations, force evaluations = 221 442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39319 | 0.39319 | 0.39319 | 0.0 | 94.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0049019 | 0.0049019 | 0.0049019 | 0.0 | 1.18 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.0002048 | 0.0002048 | 0.0002048 | 0.0 | 0.05 Other | | 0.01616 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490114 -17.829591 -17.829591 -1.5281612 0.82080213 -0.95403047 -4.4512552 -17.829591 0 1490200 -17.829605 -17.829605 -0.0078871069 0.0031858901 -0.0048540856 -0.021993125 -17.829605 0 1490300 -17.829605 -17.829605 -0.00028244904 0.0032048421 -0.00056545626 -0.003486733 -17.829605 0 1490400 -17.829605 -17.829605 -0.0043077805 -0.0024870047 -0.0055898661 -0.0048464708 -17.829605 0 1490475 -17.829605 -17.829605 4.5993075e-05 1.7184913e-05 -3.273238e-05 0.00015352669 -17.829605 0 Loop time of 0.769801 on 1 procs for 361 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 = -17.8295907688 -17.8296051933 -17.8296051933 Force two-norm initial, final = 0.0199728 1.05185e-06 Force max component initial, final = 0.0189224 6.52649e-07 Final line search alpha, max atom move = 1 6.52649e-07 Iterations, force evaluations = 361 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72889 | 0.72889 | 0.72889 | 0.0 | 94.69 Neigh | 0.0014651 | 0.0014651 | 0.0014651 | 0.0 | 0.19 Comm | 0.0097768 | 0.0097768 | 0.0097768 | 0.0 | 1.27 Output | 6.4611e-05 | 6.4611e-05 | 6.4611e-05 | 0.0 | 0.01 Modify | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.05 Other | | 0.02921 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1490475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490475 -17.832269 -17.832269 -3.3452257 1.4291723 -1.795249 -9.6696004 -17.832269 0 1490500 -17.832331 -17.832331 -0.30700131 1.7425073 -0.1615042 -2.502007 -17.832331 0 1490600 -17.832337 -17.832337 -0.021118269 0.095062618 -0.052685751 -0.10573167 -17.832337 0 1490700 -17.832337 -17.832337 0.012084043 -0.024488693 -0.03953644 0.10027726 -17.832337 0 1490800 -17.832338 -17.832338 0.029067844 0.036056276 0.14924224 -0.098094985 -17.832338 0 1490900 -17.832338 -17.832338 -0.0011355595 -0.00045145331 -0.00050933059 -0.0024458945 -17.832338 0 1490958 -17.832338 -17.832338 0.00025020623 0.00052506942 0.00058641294 -0.00036086365 -17.832338 0 Loop time of 1.02688 on 1 procs for 483 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 = -17.8322689653 -17.8323382774 -17.8323382774 Force two-norm initial, final = 0.0429246 3.84543e-06 Force max component initial, final = 0.0411035 2.49244e-06 Final line search alpha, max atom move = 1 2.49244e-06 Iterations, force evaluations = 483 965 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96957 | 0.96957 | 0.96957 | 0.0 | 94.42 Neigh | 0.0047693 | 0.0047693 | 0.0047693 | 0.0 | 0.46 Comm | 0.012727 | 0.012727 | 0.012727 | 0.0 | 1.24 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.05 Other | | 0.03918 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 12 Dangerous builds = 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 : 1490958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490958 -17.836413 -17.836413 -5.0529314 2.6962441 -3.3316624 -14.523376 -17.836413 0 1491000 -17.836563 -17.836563 0.95387891 1.7334352 0.41215667 0.71604488 -17.836563 0 1491100 -17.836572 -17.836572 -0.073205091 0.079152429 -0.16797511 -0.13079259 -17.836572 0 1491200 -17.836572 -17.836572 -0.014959803 -0.0017781664 0.014717313 -0.057818555 -17.836572 0 1491300 -17.836572 -17.836572 -0.036945347 -0.037544488 0.030089195 -0.10338075 -17.836572 0 1491400 -17.836572 -17.836572 -0.00015741218 -0.00037295829 -9.1174371e-05 -8.1038878e-06 -17.836572 0 1491500 -17.836572 -17.836572 -7.9873196e-05 -0.00013009039 -2.1623675e-05 -8.7905525e-05 -17.836572 0 1491528 -17.836572 -17.836572 -4.8112048e-06 -2.0810396e-05 -1.485752e-06 7.8625335e-06 -17.836572 0 Loop time of 1.13262 on 1 procs for 570 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 = -17.8364128256 -17.8365724421 -17.8365724421 Force two-norm initial, final = 0.0653736 9.57274e-08 Force max component initial, final = 0.0617286 8.8431e-08 Final line search alpha, max atom move = 1 8.8431e-08 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0651 | 1.0651 | 1.0651 | 0.0 | 94.04 Neigh | 0.0076423 | 0.0076423 | 0.0076423 | 0.0 | 0.67 Comm | 0.014757 | 0.014757 | 0.014757 | 0.0 | 1.30 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.05 Other | | 0.04447 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 17 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491528 -17.84192 -17.84192 -5.4361338 5.1624536 -3.8550448 -17.61581 -17.84192 0 1491600 -17.842169 -17.842169 -0.3978504 -0.076012721 1.7550596 -2.8725981 -17.842169 0 1491700 -17.842174 -17.842174 -0.0060501416 0.00020888411 -0.063797245 0.045437936 -17.842174 0 1491800 -17.842174 -17.842174 -0.0028740716 -0.0046417938 -0.0010082016 -0.0029722194 -17.842174 0 1491900 -17.842174 -17.842174 -0.00076383972 0.00044914857 -0.003116732 0.00037606432 -17.842174 0 1491968 -17.842174 -17.842174 -3.039003e-05 -0.00061425319 -6.6891136e-05 0.00058997424 -17.842174 0 Loop time of 0.972901 on 1 procs for 440 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 = -17.8419196198 -17.8421737731 -17.8421737731 Force two-norm initial, final = 0.0810322 3.74221e-06 Force max component initial, final = 0.074859 2.60955e-06 Final line search alpha, max atom move = 1 2.60955e-06 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90945 | 0.90945 | 0.90945 | 0.0 | 93.48 Neigh | 0.013391 | 0.013391 | 0.013391 | 0.0 | 1.38 Comm | 0.012822 | 0.012822 | 0.012822 | 0.0 | 1.32 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.05 Other | | 0.03669 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1491968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491968 -17.848564 -17.848564 -7.7344915 4.4840886 -5.5951402 -22.092423 -17.848564 0 1492000 -17.848914 -17.848914 2.075339 0.48367459 4.7782112 0.96413119 -17.848914 0 1492100 -17.848948 -17.848948 0.88725063 1.7521289 0.50310467 0.40651834 -17.848948 0 1492200 -17.848949 -17.848949 0.03726938 0.055485871 0.016494068 0.039828202 -17.848949 0 1492300 -17.848949 -17.848949 -0.0085825379 -0.0066121711 -0.0046239805 -0.014511462 -17.848949 0 1492358 -17.848949 -17.848949 -0.00025441878 -0.00046121965 -0.00091514392 0.00061310724 -17.848949 0 Loop time of 0.828081 on 1 procs for 390 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 = -17.8485636362 -17.8489489563 -17.8489489563 Force two-norm initial, final = 0.100241 6.14682e-06 Force max component initial, final = 0.0938638 3.88731e-06 Final line search alpha, max atom move = 1 3.88731e-06 Iterations, force evaluations = 390 777 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76909 | 0.76909 | 0.76909 | 0.0 | 92.88 Neigh | 0.016334 | 0.016334 | 0.016334 | 0.0 | 1.97 Comm | 0.011148 | 0.011148 | 0.011148 | 0.0 | 1.35 Output | 0.00010896 | 0.00010896 | 0.00010896 | 0.0 | 0.01 Modify | 0.00040627 | 0.00040627 | 0.00040627 | 0.0 | 0.05 Other | | 0.031 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1492358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492358 -17.855959 -17.855959 -9.129976 4.1693976 -6.6183562 -24.940969 -17.855959 0 1492400 -17.856405 -17.856405 0.14289799 0.3354723 0.081882185 0.011339488 -17.856405 0 1492500 -17.856438 -17.856438 0.15021662 0.24725615 0.045883926 0.15750977 -17.856438 0 1492600 -17.856439 -17.856439 0.020505818 0.038204562 -0.0028703856 0.026183278 -17.856439 0 1492700 -17.856439 -17.856439 0.0038995827 0.005811769 0.0011178821 0.0047690969 -17.856439 0 1492800 -17.856439 -17.856439 0.0005682701 0.00044656538 0.00097006595 0.00028817897 -17.856439 0 1492900 -17.856439 -17.856439 -0.00062153866 -0.0010257173 -0.00053767023 -0.00030122848 -17.856439 0 1493000 -17.856439 -17.856439 0.00021837022 0.00022221349 0.00035883341 7.4063744e-05 -17.856439 0 1493042 -17.856439 -17.856439 2.7121791e-05 1.4550753e-05 3.4914995e-05 3.1899626e-05 -17.856439 0 Loop time of 1.37554 on 1 procs for 684 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 = -17.8559590393 -17.8564387789 -17.8564387789 Force two-norm initial, final = 0.112707 2.23658e-07 Force max component initial, final = 0.105938 1.48266e-07 Final line search alpha, max atom move = 1 1.48266e-07 Iterations, force evaluations = 684 1367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2867 | 1.2867 | 1.2867 | 0.0 | 93.54 Neigh | 0.017787 | 0.017787 | 0.017787 | 0.0 | 1.29 Comm | 0.018194 | 0.018194 | 0.018194 | 0.0 | 1.32 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00066519 | 0.00066519 | 0.00066519 | 0.0 | 0.05 Other | | 0.05207 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1493042 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493042 -17.863349 -17.863349 -8.1635249 6.3162912 -7.470539 -23.336327 -17.863349 0 1493100 -17.863781 -17.863781 -0.18265787 0.044788866 -0.2590755 -0.33368696 -17.863781 0 1493200 -17.863793 -17.863793 -0.12927145 0.0053703868 -0.18980115 -0.20338359 -17.863793 0 1493300 -17.863793 -17.863793 -0.042081058 -0.081710638 -0.0051306621 -0.039401873 -17.863793 0 1493400 -17.863794 -17.863794 0.011961878 0.14408809 -0.075417022 -0.032785438 -17.863794 0 1493500 -17.863794 -17.863794 -0.013010791 -0.095456997 -0.0077397488 0.064164372 -17.863794 0 1493600 -17.863794 -17.863794 0.002902357 0.023179738 0.021762525 -0.036235191 -17.863794 0 1493700 -17.863794 -17.863794 -9.2044638e-05 -6.4085217e-05 -0.0033252048 0.0031131561 -17.863794 0 1493800 -17.863794 -17.863794 0.0029033222 0.00092515132 0.00047265334 0.0073121618 -17.863794 0 1493900 -17.863794 -17.863794 -0.00020693427 -0.00020292031 -0.00029570038 -0.00012218212 -17.863794 0 1494000 -17.863794 -17.863794 4.2468513e-07 6.1207057e-06 1.2850405e-06 -6.1316908e-06 -17.863794 0 1494022 -17.863794 -17.863794 -1.3237403e-05 -1.7453114e-05 -1.5825807e-05 -6.4332888e-06 -17.863794 0 Loop time of 1.98319 on 1 procs for 980 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 = -17.8633494999 -17.8637937092 -17.8637937092 Force two-norm initial, final = 0.109093 1.03759e-07 Force max component initial, final = 0.0990911 7.40767e-08 Final line search alpha, max atom move = 1 7.40767e-08 Iterations, force evaluations = 980 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8619 | 1.8619 | 1.8619 | 0.0 | 93.88 Neigh | 0.017565 | 0.017565 | 0.017565 | 0.0 | 0.89 Comm | 0.025293 | 0.025293 | 0.025293 | 0.0 | 1.28 Output | 0.00018764 | 0.00018764 | 0.00018764 | 0.0 | 0.01 Modify | 0.00098419 | 0.00098419 | 0.00098419 | 0.0 | 0.05 Other | | 0.07729 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 45 Dangerous builds = 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 : 1494022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494022 -17.869498 -17.869498 -7.0099348 6.15207 -7.9735229 -19.208352 -17.869498 0 1494100 -17.869804 -17.869804 0.23164381 0.42441557 -0.38161907 0.65213494 -17.869804 0 1494200 -17.86981 -17.86981 0.0068630112 -0.0086179318 0.024272259 0.0049347067 -17.86981 0 1494300 -17.86981 -17.86981 -0.021328739 -0.0074493027 0.021740266 -0.078277181 -17.86981 0 1494400 -17.86981 -17.86981 0.0048320582 0.0061823557 0.0084784764 -0.00016465743 -17.86981 0 1494500 -17.86981 -17.86981 1.4684989e-05 3.2340737e-05 2.3092381e-05 -1.137815e-05 -17.86981 0 1494600 -17.86981 -17.86981 7.033073e-06 1.9926437e-05 1.2293265e-05 -1.1120484e-05 -17.86981 0 1494659 -17.86981 -17.86981 -6.3176998e-08 -1.8123481e-08 -1.8694533e-09 -1.6953806e-07 -17.86981 0 Loop time of 1.23693 on 1 procs for 637 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 = -17.8694984833 -17.8698098544 -17.8698098544 Force two-norm initial, final = 0.0933946 1.15561e-09 Force max component initial, final = 0.0815404 7.19726e-10 Final line search alpha, max atom move = 1 7.19726e-10 Iterations, force evaluations = 637 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1593 | 1.1593 | 1.1593 | 0.0 | 93.73 Neigh | 0.013856 | 0.013856 | 0.013856 | 0.0 | 1.12 Comm | 0.015486 | 0.015486 | 0.015486 | 0.0 | 1.25 Output | 0.00012636 | 0.00012636 | 0.00012636 | 0.0 | 0.01 Modify | 0.00063562 | 0.00063562 | 0.00063562 | 0.0 | 0.05 Other | | 0.0475 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1494659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494659 -17.872856 -17.872856 -2.6652331 8.1193453 -6.9986015 -9.1164431 -17.872856 0 1494700 -17.872932 -17.872932 -0.15421985 -0.010865377 0.0025091404 -0.45430331 -17.872932 0 1494800 -17.872934 -17.872934 0.055092194 -0.020516054 -0.025095776 0.21088841 -17.872934 0 1494900 -17.872934 -17.872934 0.060102887 0.12262593 0.17572889 -0.11804616 -17.872934 0 1495000 -17.872935 -17.872935 -0.0062877379 -0.018600904 0.012912619 -0.013174928 -17.872935 0 1495100 -17.872935 -17.872935 0.07085755 -0.001941994 0.096209484 0.11830516 -17.872935 0 1495200 -17.872935 -17.872935 -0.0083370238 -0.018159348 -0.015535469 0.0086837462 -17.872935 0 1495300 -17.872935 -17.872935 -0.0082461414 -0.00084227484 -0.010021286 -0.013874863 -17.872935 0 1495400 -17.872935 -17.872935 0.00020127029 0.0013926167 -6.6731993e-05 -0.00072207381 -17.872935 0 1495500 -17.872935 -17.872935 -0.0032437713 -0.0017094248 -0.0031258883 -0.0048960007 -17.872935 0 1495600 -17.872935 -17.872935 -0.00011027694 -0.0002321109 -0.00050859443 0.00040987451 -17.872935 0 1495606 -17.872935 -17.872935 0.00030134881 0.00019794113 0.00056101726 0.00014508803 -17.872935 0 Loop time of 1.91794 on 1 procs for 947 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 = -17.8728555471 -17.8729352758 -17.8729352758 Force two-norm initial, final = 0.0602675 2.6188e-06 Force max component initial, final = 0.0386901 2.38112e-06 Final line search alpha, max atom move = 1 2.38112e-06 Iterations, force evaluations = 947 1892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8183 | 1.8183 | 1.8183 | 0.0 | 94.81 Neigh | 0.0027256 | 0.0027256 | 0.0027256 | 0.0 | 0.14 Comm | 0.022185 | 0.022185 | 0.022185 | 0.0 | 1.16 Output | 0.00019622 | 0.00019622 | 0.00019622 | 0.0 | 0.01 Modify | 0.00093269 | 0.00093269 | 0.00093269 | 0.0 | 0.05 Other | | 0.0736 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1495606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495606 -17.87165 -17.87165 1.6139571 8.033048 -7.0950915 3.9039149 -17.87165 0 1495700 -17.871667 -17.871667 0.0055512794 0.018857336 0.0050879469 -0.0072914447 -17.871667 0 1495800 -17.871667 -17.871667 -0.00024128495 -0.0064664432 0.0021917004 0.0035508879 -17.871667 0 1495900 -17.871667 -17.871667 0.00063061855 0.0030116062 -0.00042248861 -0.00069726197 -17.871667 0 1496000 -17.871667 -17.871667 -0.00042722627 -0.0010361649 -8.5817434e-06 -0.00023693213 -17.871667 0 1496061 -17.871667 -17.871667 5.9825729e-05 8.8848977e-05 7.6540795e-05 1.4087415e-05 -17.871667 0 Loop time of 0.905914 on 1 procs for 455 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.871650072 -17.8716666389 -17.8716666389 Force two-norm initial, final = 0.0485122 5.11882e-07 Force max component initial, final = 0.0340893 3.77001e-07 Final line search alpha, max atom move = 1 3.77001e-07 Iterations, force evaluations = 455 909 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85559 | 0.85559 | 0.85559 | 0.0 | 94.45 Neigh | 0.0048022 | 0.0048022 | 0.0048022 | 0.0 | 0.53 Comm | 0.010686 | 0.010686 | 0.010686 | 0.0 | 1.18 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.05 Other | | 0.03431 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 11 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496061 -17.8652 -17.8652 7.5898736 7.7425089 -5.8154016 20.842514 -17.8652 0 1496100 -17.865506 -17.865506 0.22449648 0.19484968 0.27827015 0.20036961 -17.865506 0 1496200 -17.865527 -17.865527 -0.082004614 -0.083542778 -0.073303314 -0.089167749 -17.865527 0 1496300 -17.865527 -17.865527 -0.035298378 0.034907725 -0.023999933 -0.11680293 -17.865527 0 1496400 -17.865527 -17.865527 -0.039966168 -0.011980446 -0.045548855 -0.062369201 -17.865527 0 1496500 -17.865527 -17.865527 0.0072609695 -0.0037196298 0.028186889 -0.0026843508 -17.865527 0 1496600 -17.865527 -17.865527 0.00023289664 0.00042703341 -0.00019994058 0.0004715971 -17.865527 0 1496700 -17.865527 -17.865527 3.4506648e-05 0.00020775872 3.4185182e-05 -0.00013842396 -17.865527 0 1496704 -17.865527 -17.865527 9.0230212e-05 -0.00071034802 0.00023863919 0.00074239947 -17.865527 0 Loop time of 1.32526 on 1 procs for 643 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 = -17.8652003911 -17.8655274372 -17.8655274372 Force two-norm initial, final = 0.0990292 4.93935e-06 Force max component initial, final = 0.0884522 3.15048e-06 Final line search alpha, max atom move = 1 3.15048e-06 Iterations, force evaluations = 643 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2499 | 1.2499 | 1.2499 | 0.0 | 94.31 Neigh | 0.00843 | 0.00843 | 0.00843 | 0.0 | 0.64 Comm | 0.015778 | 0.015778 | 0.015778 | 0.0 | 1.19 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00061703 | 0.00061703 | 0.00061703 | 0.0 | 0.05 Other | | 0.05041 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1496704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496704 -17.854554 -17.854554 12.16672 4.9729375 -3.9549137 35.482135 -17.854554 0 1496800 -17.85544 -17.85544 -0.38235089 -0.25985073 -0.8462952 -0.040906726 -17.85544 0 1496900 -17.855443 -17.855443 0.08251349 0.13592948 0.14997313 -0.038362148 -17.855443 0 1497000 -17.855443 -17.855443 0.02132568 0.010443167 0.0077934441 0.04574043 -17.855443 0 1497100 -17.855443 -17.855443 -0.0012613728 -0.0057152604 -0.00049007267 0.0024212148 -17.855443 0 1497200 -17.855443 -17.855443 -0.0004928716 -0.00069457426 -0.0020193592 0.0012353187 -17.855443 0 1497300 -17.855443 -17.855443 -0.00019602047 -0.00033670232 -0.00010400444 -0.00014735463 -17.855443 0 1497400 -17.855443 -17.855443 -2.7025282e-06 -1.5492483e-05 2.0941464e-05 -1.3556565e-05 -17.855443 0 1497500 -17.855443 -17.855443 5.5928403e-08 1.4599589e-08 -6.2358719e-08 2.1554434e-07 -17.855443 0 1497519 -17.855443 -17.855443 -6.9141706e-08 -1.3219397e-07 -9.8018128e-08 2.2786977e-08 -17.855443 0 Loop time of 1.66714 on 1 procs for 815 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 = -17.8545535502 -17.8554429356 -17.8554429356 Force two-norm initial, final = 0.155867 1.15019e-09 Force max component initial, final = 0.150617 5.6137e-10 Final line search alpha, max atom move = 1 5.6137e-10 Iterations, force evaluations = 815 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5585 | 1.5585 | 1.5585 | 0.0 | 93.49 Neigh | 0.023333 | 0.023333 | 0.023333 | 0.0 | 1.40 Comm | 0.020607 | 0.020607 | 0.020607 | 0.0 | 1.24 Output | 0.00014925 | 0.00014925 | 0.00014925 | 0.0 | 0.01 Modify | 0.00086236 | 0.00086236 | 0.00086236 | 0.0 | 0.05 Other | | 0.06366 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 59 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 : 1497519 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1497519 -17.841437 -17.841437 16.167613 3.0436862 -2.1395656 47.598718 -17.841437 0 1497600 -17.842892 -17.842892 0.19049801 0.38199817 0.19645737 -0.0069615044 -17.842892 0 1497700 -17.842909 -17.842909 -0.28242075 -0.41205327 -0.4046376 -0.030571371 -17.842909 0 1497800 -17.84291 -17.84291 0.0030261459 -0.042128767 0.013834863 0.037372342 -17.84291 0 1497900 -17.84291 -17.84291 0.00032633313 -0.0050744496 -0.0016490699 0.0077025189 -17.84291 0 1498000 -17.84291 -17.84291 3.0781352e-05 -0.00045919858 -5.9536756e-05 0.0006110794 -17.84291 0 1498100 -17.84291 -17.84291 -0.0005637333 -0.00075927897 -0.00039875585 -0.00053316508 -17.84291 0 1498152 -17.84291 -17.84291 0.00026143975 0.00015125737 0.0001321338 0.00050092808 -17.84291 0 Loop time of 1.37186 on 1 procs for 633 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8414367446 -17.8429098069 -17.8429098069 Force two-norm initial, final = 0.206366 2.3334e-06 Force max component initial, final = 0.202122 2.12691e-06 Final line search alpha, max atom move = 1 2.12691e-06 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2753 | 1.2753 | 1.2753 | 0.0 | 92.96 Neigh | 0.027067 | 0.027067 | 0.027067 | 0.0 | 1.97 Comm | 0.017344 | 0.017344 | 0.017344 | 0.0 | 1.26 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.05 Other | | 0.05138 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1498152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498152 -17.82777 -17.82777 18.776402 3.0777588 -0.047659863 53.299108 -17.82777 0 1498200 -17.829458 -17.829458 0.63399007 0.68466032 0.83898687 0.37832301 -17.829458 0 1498300 -17.829531 -17.829531 -0.28047354 -0.52824678 0.15969074 -0.47286457 -17.829531 0 1498400 -17.829536 -17.829536 0.037334522 0.27374231 -0.15627635 -0.0054623899 -17.829536 0 1498500 -17.829542 -17.829542 0.33023288 0.26185314 0.24077012 0.48807537 -17.829542 0 1498600 -17.829547 -17.829547 -0.0090039856 0.013686876 -0.019948653 -0.020750179 -17.829547 0 1498700 -17.829547 -17.829547 -0.0060382822 -0.035502762 0.015615736 0.001772179 -17.829547 0 1498800 -17.829547 -17.829547 -0.0022103385 -0.016187293 0.013508448 -0.0039521703 -17.829547 0 1498900 -17.829547 -17.829547 0.015204688 0.0079070035 0.022543854 0.015163207 -17.829547 0 1499000 -17.829547 -17.829547 0.002030039 0.0022134406 0.0018448384 0.0020318381 -17.829547 0 1499100 -17.829547 -17.829547 0.00010915214 0.00029620927 -4.2029191e-05 7.3276332e-05 -17.829547 0 1499157 -17.829547 -17.829547 7.9794659e-05 0.0004398445 1.1109399e-05 -0.00021156992 -17.829547 0 Loop time of 2.11186 on 1 procs for 1005 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 = -17.8277700803 -17.8295465452 -17.8295465452 Force two-norm initial, final = 0.23076 2.10581e-06 Force max component initial, final = 0.226437 1.8699e-06 Final line search alpha, max atom move = 1 1.8699e-06 Iterations, force evaluations = 1005 2009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9789 | 1.9789 | 1.9789 | 0.0 | 93.70 Neigh | 0.024601 | 0.024601 | 0.024601 | 0.0 | 1.16 Comm | 0.026778 | 0.026778 | 0.026778 | 0.0 | 1.27 Output | 0.00021696 | 0.00021696 | 0.00021696 | 0.0 | 0.01 Modify | 0.001039 | 0.001039 | 0.001039 | 0.0 | 0.05 Other | | 0.08033 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1499157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499157 -17.814846 -17.814846 17.748417 0.039476339 -0.026023428 53.231798 -17.814846 0 1499200 -17.816496 -17.816496 0.16564032 1.3379573 1.3781213 -2.2191577 -17.816496 0 1499300 -17.816578 -17.816578 -0.089746848 -0.089443885 -0.14348455 -0.036312105 -17.816578 0 1499400 -17.816579 -17.816579 -0.032606719 0.029898399 -0.15753582 0.029817259 -17.816579 0 1499500 -17.816579 -17.816579 -0.020340685 -0.046784527 -0.010686431 -0.0035510965 -17.816579 0 1499600 -17.81658 -17.81658 -0.0034012135 -0.00060096786 -0.0050601645 -0.0045425082 -17.81658 0 1499700 -17.81658 -17.81658 0.011458996 0.023948599 0.0079043953 0.0025239939 -17.81658 0 1499800 -17.81658 -17.81658 0.0014504831 -0.0011942489 0.0033009102 0.0022447881 -17.81658 0 1499900 -17.81658 -17.81658 0.00056700583 -0.00072276542 0.0029983378 -0.00057455485 -17.81658 0 1500000 -17.81658 -17.81658 7.3463349e-05 -4.8786956e-05 -1.7007375e-05 0.00028618438 -17.81658 0 1500058 -17.81658 -17.81658 6.586532e-06 -7.8084447e-05 3.4368558e-05 6.3475485e-05 -17.81658 0 Loop time of 1.89036 on 1 procs for 901 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8148462684 -17.8165795469 -17.8165795469 Force two-norm initial, final = 0.230103 4.56906e-07 Force max component initial, final = 0.22628 3.3215e-07 Final line search alpha, max atom move = 1 3.3215e-07 Iterations, force evaluations = 901 1799 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7647 | 1.7647 | 1.7647 | 0.0 | 93.35 Neigh | 0.027931 | 0.027931 | 0.027931 | 0.0 | 1.48 Comm | 0.024045 | 0.024045 | 0.024045 | 0.0 | 1.27 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00095201 | 0.00095201 | 0.00095201 | 0.0 | 0.05 Other | | 0.07253 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1500058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500058 -17.803157 -17.803157 17.573107 0.21319074 1.1061133 51.400017 -17.803157 0 1500100 -17.804598 -17.804598 -0.62500893 -1.0019972 -1.1425714 0.26954178 -17.804598 0 1500200 -17.804724 -17.804724 -0.17263007 0.19241724 -0.48454769 -0.22575975 -17.804724 0 1500300 -17.804726 -17.804726 0.0049268683 0.0054258123 0.0050237745 0.0043310182 -17.804726 0 1500400 -17.804726 -17.804726 0.0025897645 0.0083832848 -0.0017489752 0.0011349839 -17.804726 0 1500500 -17.804726 -17.804726 0.0023925703 0.00088161442 0.00054401913 0.0057520773 -17.804726 0 1500600 -17.804726 -17.804726 -0.0014706225 -0.0025453162 -0.002685169 0.00081861765 -17.804726 0 1500700 -17.804726 -17.804726 -0.0016887309 -0.00041352109 -0.00034348236 -0.0043091891 -17.804726 0 1500800 -17.804726 -17.804726 9.1118146e-05 0.00035595963 -5.5167529e-05 -2.743766e-05 -17.804726 0 1500900 -17.804726 -17.804726 2.2152186e-05 0.00011312564 -5.108387e-05 4.4147913e-06 -17.804726 0 1501000 -17.804726 -17.804726 1.1419293e-05 9.3089732e-05 -6.2612385e-05 3.7805335e-06 -17.804726 0 1501013 -17.804726 -17.804726 -2.5023949e-05 1.2295693e-05 -8.5830986e-05 -1.5365543e-06 -17.804726 0 Loop time of 1.9694 on 1 procs for 955 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 = -17.8031571711 -17.8047259215 -17.8047259215 Force two-norm initial, final = 0.222139 3.77273e-07 Force max component initial, final = 0.218617 3.65249e-07 Final line search alpha, max atom move = 1 3.65249e-07 Iterations, force evaluations = 955 1907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8436 | 1.8436 | 1.8436 | 0.0 | 93.61 Neigh | 0.02301 | 0.02301 | 0.02301 | 0.0 | 1.17 Comm | 0.025071 | 0.025071 | 0.025071 | 0.0 | 1.27 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.05 Other | | 0.07665 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1501013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501013 -17.79308 -17.79308 14.159791 -2.710637 0.2959016 44.894108 -17.79308 0 1501100 -17.79429 -17.79429 -0.14437195 -0.24308551 -0.20622776 0.016197415 -17.79429 0 1501200 -17.794301 -17.794301 0.0082103119 -0.059491684 -0.29454209 0.37866471 -17.794301 0 1501300 -17.794302 -17.794302 0.084182322 -0.011477541 0.072041728 0.19198278 -17.794302 0 1501400 -17.794302 -17.794302 -0.023826583 -0.033168412 -0.039657145 0.0013458069 -17.794302 0 1501500 -17.794302 -17.794302 -0.00038990828 -0.0022954855 -0.011655156 0.012780917 -17.794302 0 1501600 -17.794302 -17.794302 -0.00045448522 0.00018838579 -0.0021300111 0.00057816961 -17.794302 0 1501637 -17.794302 -17.794302 4.2436822e-05 0.0008493181 -0.00021387181 -0.00050813582 -17.794302 0 Loop time of 1.31726 on 1 procs for 624 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 = -17.7930798433 -17.7943019148 -17.7943019148 Force two-norm initial, final = 0.194442 4.32545e-06 Force max component initial, final = 0.191057 3.61656e-06 Final line search alpha, max atom move = 1 3.61656e-06 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2321 | 1.2321 | 1.2321 | 0.0 | 93.54 Neigh | 0.01749 | 0.01749 | 0.01749 | 0.0 | 1.33 Comm | 0.016464 | 0.016464 | 0.016464 | 0.0 | 1.25 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.00060821 | 0.00060821 | 0.00060821 | 0.0 | 0.05 Other | | 0.05046 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 1501637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501637 -17.784414 -17.784414 12.508412 -2.2860935 0.57045283 39.240877 -17.784414 0 1501700 -17.785329 -17.785329 -0.48691602 1.0268062 -1.5771132 -0.91044104 -17.785329 0 1501800 -17.785351 -17.785351 0.074266157 0.071152887 0.11959137 0.032054211 -17.785351 0 1501900 -17.785351 -17.785351 -0.019280817 0.010090679 -0.006992641 -0.060940488 -17.785351 0 1502000 -17.785351 -17.785351 -0.038487153 -0.15694989 -0.034886059 0.076374489 -17.785351 0 1502100 -17.785351 -17.785351 -0.002769533 0.023569811 -0.010646991 -0.021231418 -17.785351 0 1502200 -17.785351 -17.785351 0.0008148801 0.0029563663 0.00052099532 -0.0010327213 -17.785351 0 1502300 -17.785351 -17.785351 3.5139523e-05 6.380792e-05 1.1700741e-05 2.9909909e-05 -17.785351 0 1502343 -17.785351 -17.785351 4.0724807e-07 2.1027033e-07 6.7500981e-07 3.3646406e-07 -17.785351 0 Loop time of 1.50704 on 1 procs for 706 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7844138552 -17.7853508543 -17.7853508543 Force two-norm initial, final = 0.169965 7.61199e-08 Force max component initial, final = 0.167081 2.1076e-08 Final line search alpha, max atom move = 0.5 1.0538e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4152 | 1.4152 | 1.4152 | 0.0 | 93.90 Neigh | 0.015615 | 0.015615 | 0.015615 | 0.0 | 1.04 Comm | 0.01826 | 0.01826 | 0.01826 | 0.0 | 1.21 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.00068521 | 0.00068521 | 0.00068521 | 0.0 | 0.05 Other | | 0.05715 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1502343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502343 -17.777231 -17.777231 9.6716458 -2.9669072 0.068310282 31.913534 -17.777231 0 1502400 -17.777851 -17.777851 -3.9289521 1.2598647 -5.5352701 -7.5114511 -17.777851 0 1502500 -17.777875 -17.777875 -0.18345845 0.032738858 -0.19783243 -0.38528179 -17.777875 0 1502600 -17.777876 -17.777876 -0.10793072 -0.15149786 0.048260513 -0.22055481 -17.777876 0 1502700 -17.777876 -17.777876 0.24705573 0.19389398 0.3780589 0.16921432 -17.777876 0 1502800 -17.777876 -17.777876 -0.00023036603 0.00038300966 -0.00045991427 -0.00061419346 -17.777876 0 1502840 -17.777876 -17.777876 9.6283792e-05 0.0002001835 0.00026808112 -0.00017941324 -17.777876 0 Loop time of 1.06018 on 1 procs for 497 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7772308337 -17.7778763327 -17.7778763327 Force two-norm initial, final = 0.138687 2.68287e-06 Force max component initial, final = 0.135943 1.14233e-06 Final line search alpha, max atom move = 1 1.14233e-06 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98307 | 0.98307 | 0.98307 | 0.0 | 92.73 Neigh | 0.022656 | 0.022656 | 0.022656 | 0.0 | 2.14 Comm | 0.013795 | 0.013795 | 0.013795 | 0.0 | 1.30 Output | 8.6308e-05 | 8.6308e-05 | 8.6308e-05 | 0.0 | 0.01 Modify | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.05 Other | | 0.04006 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502840 -17.771434 -17.771434 8.3961592 -2.1071995 0.43969665 26.85598 -17.771434 0 1502900 -17.771866 -17.771866 0.13487618 0.33509391 -0.15932737 0.228862 -17.771866 0 1503000 -17.771881 -17.771881 0.048048835 -0.12221319 0.23539436 0.030965331 -17.771881 0 1503100 -17.771881 -17.771881 -0.018971949 -0.024094927 -0.0079653019 -0.024855619 -17.771881 0 1503200 -17.771882 -17.771882 -0.00079525038 0.0015674385 0.0016944253 -0.005647615 -17.771882 0 1503294 -17.771882 -17.771882 -0.00082451205 -1.4688438e-05 -0.00055858476 -0.001900263 -17.771882 0 Loop time of 0.92009 on 1 procs for 454 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7714341216 -17.7718815269 -17.7718815269 Force two-norm initial, final = 0.116507 8.59089e-06 Force max component initial, final = 0.114442 8.09761e-06 Final line search alpha, max atom move = 1 8.09761e-06 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85714 | 0.85714 | 0.85714 | 0.0 | 93.16 Neigh | 0.015312 | 0.015312 | 0.015312 | 0.0 | 1.66 Comm | 0.011811 | 0.011811 | 0.011811 | 0.0 | 1.28 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.05 Other | | 0.03531 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1503294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503294 -17.766988 -17.766988 6.4459231 -1.7585914 0.34539524 20.750965 -17.766988 0 1503300 -17.767167 -17.767167 -3.7012067 -6.9094753 -7.661967 3.4678222 -17.767167 0 1503400 -17.767245 -17.767245 0.20696454 0.5687242 -0.32950894 0.38167836 -17.767245 0 1503500 -17.767258 -17.767258 -0.06035489 -0.067056815 -0.010378992 -0.10362886 -17.767258 0 1503600 -17.767258 -17.767258 -0.077524701 -0.077181099 -0.1042516 -0.051141409 -17.767258 0 1503700 -17.767259 -17.767259 -0.062762459 -0.090349854 -0.14200815 0.044070622 -17.767259 0 1503800 -17.767259 -17.767259 -0.032514607 -0.035024249 -0.033691305 -0.028828267 -17.767259 0 1503900 -17.767259 -17.767259 -0.010980855 -0.0054182842 -0.0021244217 -0.02539986 -17.767259 0 1504000 -17.767259 -17.767259 0.0041681778 0.0040940755 0.0042802017 0.0041302562 -17.767259 0 1504100 -17.767259 -17.767259 -0.00021507598 -0.00068995717 -0.00065291597 0.0006976452 -17.767259 0 1504200 -17.767259 -17.767259 -7.3314138e-05 -0.00012607749 -0.00014030063 4.6435703e-05 -17.767259 0 1504300 -17.767259 -17.767259 -4.2513113e-05 -4.8188239e-05 -4.1549524e-05 -3.7801576e-05 -17.767259 0 1504359 -17.767259 -17.767259 2.4862529e-06 -9.2347055e-07 3.8679164e-06 4.5143127e-06 -17.767259 0 Loop time of 2.21191 on 1 procs for 1065 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 = -17.7669882369 -17.7672590473 -17.7672590473 Force two-norm initial, final = 0.0900763 3.90163e-08 Force max component initial, final = 0.0884548 1.92431e-08 Final line search alpha, max atom move = 1 1.92431e-08 Iterations, force evaluations = 1065 2127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0901 | 2.0901 | 2.0901 | 0.0 | 94.49 Neigh | 0.0099559 | 0.0099559 | 0.0099559 | 0.0 | 0.45 Comm | 0.025844 | 0.025844 | 0.025844 | 0.0 | 1.17 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.01 Modify | 0.0011013 | 0.0011013 | 0.0011013 | 0.0 | 0.05 Other | | 0.08471 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1504359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504359 -17.763808 -17.763808 4.5889175 -1.3182621 0.24419979 14.840815 -17.763808 0 1504400 -17.76394 -17.76394 0.13779231 0.14853141 0.14446163 0.12038388 -17.76394 0 1504500 -17.763948 -17.763948 -0.022280357 -0.0056217389 -0.010100186 -0.051119146 -17.763948 0 1504600 -17.763948 -17.763948 -0.05368895 -0.045483291 -0.060303735 -0.055279823 -17.763948 0 1504700 -17.763948 -17.763948 -0.023793511 -0.041445338 -0.029859268 -7.5925262e-05 -17.763948 0 1504800 -17.763948 -17.763948 0.017562629 0.017164018 0.0065530298 0.02897084 -17.763948 0 1504891 -17.763948 -17.763948 -4.3728186e-06 1.1455093e-05 -3.6509485e-05 1.1935937e-05 -17.763948 0 Loop time of 1.02766 on 1 procs for 532 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 = -17.7638076291 -17.7639482632 -17.7639482632 Force two-norm initial, final = 0.0644483 1.87538e-07 Force max component initial, final = 0.0632779 1.55695e-07 Final line search alpha, max atom move = 1 1.55695e-07 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96743 | 0.96743 | 0.96743 | 0.0 | 94.14 Neigh | 0.0081041 | 0.0081041 | 0.0081041 | 0.0 | 0.79 Comm | 0.012558 | 0.012558 | 0.012558 | 0.0 | 1.22 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.01 Modify | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.05 Other | | 0.03895 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 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 : 1504891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504891 -17.761846 -17.761846 2.8158746 -0.82621231 0.14029362 9.1335425 -17.761846 0 1504900 -17.761887 -17.761887 -1.7871097 -4.2833694 1.4661602 -2.54412 -17.761887 0 1505000 -17.7619 -17.7619 0.056247561 0.1473974 -0.00022470563 0.021569992 -17.7619 0 1505100 -17.7619 -17.7619 -0.028586964 0.0010997738 -0.055724217 -0.031136449 -17.7619 0 1505200 -17.7619 -17.7619 0.045731593 0.076418902 0.0063769583 0.05439892 -17.7619 0 1505300 -17.7619 -17.7619 -0.00016293548 -0.00076802645 0.0012268182 -0.00094759823 -17.7619 0 1505400 -17.7619 -17.7619 0.0011986553 0.00087470703 0.0014822135 0.0012390454 -17.7619 0 1505468 -17.7619 -17.7619 0.00050200165 0.0010678593 0.00080067077 -0.00036252511 -17.7619 0 Loop time of 1.09843 on 1 procs for 577 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 = -17.7618458535 -17.7619000043 -17.7619000043 Force two-norm initial, final = 0.0396712 6.00273e-06 Force max component initial, final = 0.0389506 4.55452e-06 Final line search alpha, max atom move = 1 4.55452e-06 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0351 | 1.0351 | 1.0351 | 0.0 | 94.24 Neigh | 0.0062685 | 0.0062685 | 0.0062685 | 0.0 | 0.57 Comm | 0.01381 | 0.01381 | 0.01381 | 0.0 | 1.26 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.05 Other | | 0.04256 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1505468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505468 -17.761073 -17.761073 1.1146432 -0.31202961 0.038136592 3.6178228 -17.761073 0 1505500 -17.761081 -17.761081 0.13568791 0.099877482 0.1626724 0.14451384 -17.761081 0 1505600 -17.761082 -17.761082 -0.0013701709 -0.0050647329 -0.0010664183 0.0020206385 -17.761082 0 1505700 -17.761082 -17.761082 2.9818343e-05 7.8164558e-05 -0.00012073071 0.00013202118 -17.761082 0 1505800 -17.761082 -17.761082 3.0341547e-07 2.9692863e-07 3.9503619e-07 2.1828159e-07 -17.761082 0 1505810 -17.761082 -17.761082 -2.9289304e-06 -4.7850367e-06 -2.1165663e-06 -1.8851881e-06 -17.761082 0 Loop time of 0.70368 on 1 procs for 342 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 = -17.7610730569 -17.7610817098 -17.7610817098 Force two-norm initial, final = 0.0157082 2.38851e-08 Force max component initial, final = 0.0154302 2.04095e-08 Final line search alpha, max atom move = 1 2.04095e-08 Iterations, force evaluations = 342 684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66501 | 0.66501 | 0.66501 | 0.0 | 94.50 Neigh | 0.0026577 | 0.0026577 | 0.0026577 | 0.0 | 0.38 Comm | 0.00841 | 0.00841 | 0.00841 | 0.0 | 1.20 Output | 8.1778e-05 | 8.1778e-05 | 8.1778e-05 | 0.0 | 0.01 Modify | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.05 Other | | 0.02718 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1505810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505810 -17.761478 -17.761478 -0.53258164 0.19649286 -0.063468932 -1.7307688 -17.761478 0 1505900 -17.76148 -17.76148 0.0051115181 0.096213651 0.0095342345 -0.090413331 -17.76148 0 1506000 -17.76148 -17.76148 -0.039741763 -0.073817027 -0.0012481479 -0.044160113 -17.76148 0 1506100 -17.76148 -17.76148 0.0078924013 0.025460083 -0.021941315 0.020158436 -17.76148 0 1506200 -17.76148 -17.76148 -0.00984324 -0.012207714 -0.016384435 -0.00093757055 -17.76148 0 1506300 -17.76148 -17.76148 -0.0022846564 0.0051379242 0.00013999921 -0.012131893 -17.76148 0 1506400 -17.76148 -17.76148 0.00798021 0.0081944675 0.0080653132 0.0076808495 -17.76148 0 1506500 -17.76148 -17.76148 -0.00068903728 -0.0032693607 -0.0015717968 0.0027740456 -17.76148 0 1506600 -17.76148 -17.76148 0.00095410218 -0.00071993259 -0.00019381352 0.0037760526 -17.76148 0 1506700 -17.76148 -17.76148 -0.00016947201 -0.00082165146 -0.0010789138 0.0013921493 -17.76148 0 1506800 -17.76148 -17.76148 -0.00017291291 -0.00026660711 -0.00024432166 -7.8099527e-06 -17.76148 0 1506867 -17.76148 -17.76148 -1.7054344e-07 -2.0734281e-06 1.7709464e-06 -2.0914863e-07 -17.76148 0 Loop time of 2.14895 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.761477786 -17.7614797966 -17.7614797966 Force two-norm initial, final = 0.00753863 1.83903e-07 Force max component initial, final = 0.00738219 3.63612e-08 Final line search alpha, max atom move = 0.5 1.81806e-08 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0369 | 2.0369 | 2.0369 | 0.0 | 94.79 Neigh | 0.00069308 | 0.00069308 | 0.00069308 | 0.0 | 0.03 Comm | 0.025053 | 0.025053 | 0.025053 | 0.0 | 1.17 Output | 0.00018001 | 0.00018001 | 0.00018001 | 0.0 | 0.01 Modify | 0.0010276 | 0.0010276 | 0.0010276 | 0.0 | 0.05 Other | | 0.08511 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1506867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506867 -17.763067 -17.763067 -2.1408684 0.6812872 -0.16137825 -6.9425143 -17.763067 0 1506900 -17.763098 -17.763098 0.40719917 0.72510394 -0.5982822 1.0947758 -17.763098 0 1507000 -17.7631 -17.7631 0.0056157509 0.013227402 -0.001146329 0.0047661797 -17.7631 0 1507100 -17.7631 -17.7631 -0.00022650699 0.0029683809 -0.00027145035 -0.0033764515 -17.7631 0 1507200 -17.7631 -17.7631 -0.00012698324 -0.0059350903 -1.0816265e-05 0.0055649569 -17.7631 0 1507212 -17.7631 -17.7631 0.00011232199 -0.00034108198 0.00055003716 0.0001280108 -17.7631 0 Loop time of 0.677546 on 1 procs for 345 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7630674326 -17.7631004384 -17.7631004384 Force two-norm initial, final = 0.030181 4.70343e-06 Force max component initial, final = 0.029611 2.34581e-06 Final line search alpha, max atom move = 1 2.34581e-06 Iterations, force evaluations = 345 689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6366 | 0.6366 | 0.6366 | 0.0 | 93.96 Neigh | 0.0059006 | 0.0059006 | 0.0059006 | 0.0 | 0.87 Comm | 0.0087147 | 0.0087147 | 0.0087147 | 0.0 | 1.29 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.01 Modify | 0.00032735 | 0.00032735 | 0.00032735 | 0.0 | 0.05 Other | | 0.02593 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 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 : 1507212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507212 -17.765868 -17.765868 -3.7259242 1.1207772 -0.2549698 -12.04358 -17.765868 0 1507300 -17.765966 -17.765966 -0.06817512 -0.047303626 -0.052573949 -0.10464778 -17.765966 0 1507400 -17.765969 -17.765969 0.0046977992 0.00087578773 0.0036633655 0.0095542443 -17.765969 0 1507500 -17.765969 -17.765969 -0.0027056621 0.010113189 -0.00040615812 -0.017824018 -17.765969 0 1507600 -17.765969 -17.765969 0.0053479387 0.0025790008 0.0081577818 0.0053070334 -17.765969 0 1507700 -17.765969 -17.765969 -0.00089208768 -0.00026967944 -0.0017880554 -0.00061852815 -17.765969 0 1507746 -17.765969 -17.765969 -0.00061179997 -0.0012704357 0.00040003093 -0.00096499512 -17.765969 0 Loop time of 1.14977 on 1 procs for 534 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 = -17.7658678784 -17.7659691816 -17.7659691816 Force two-norm initial, final = 0.0523289 7.05936e-06 Force max component initial, final = 0.0513631 5.41717e-06 Final line search alpha, max atom move = 1 5.41717e-06 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 93.84 Neigh | 0.011573 | 0.011573 | 0.011573 | 0.0 | 1.01 Comm | 0.014674 | 0.014674 | 0.014674 | 0.0 | 1.28 Output | 0.00011158 | 0.00011158 | 0.00011158 | 0.0 | 0.01 Modify | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.04 Other | | 0.0439 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15536 ave 15536 max 15536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15536 Ave neighs/atom = 133.931 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507746 -17.769922 -17.769922 -5.3010693 1.4935627 -0.34360074 -17.05317 -17.769922 0 1507800 -17.770122 -17.770122 -0.4309702 -0.35853851 -0.49410413 -0.44026795 -17.770122 0 1507900 -17.770128 -17.770128 0.0096584171 -0.14130046 0.00086424843 0.16941146 -17.770128 0 1508000 -17.770129 -17.770129 -0.015584262 0.047351551 -0.16409562 0.069991278 -17.770129 0 1508100 -17.770129 -17.770129 0.025571835 0.021438495 0.030278761 0.024998248 -17.770129 0 1508200 -17.770129 -17.770129 0.0045338996 -0.011408588 0.01039898 0.014611307 -17.770129 0 1508300 -17.770129 -17.770129 0.0018019586 0.00057318246 0.0013641116 0.0034685817 -17.770129 0 1508400 -17.770129 -17.770129 0.00016744313 0.00079330023 -0.0022037822 0.0019128114 -17.770129 0 1508500 -17.770129 -17.770129 0.00034833284 0.00075010481 0.00022582371 6.9069997e-05 -17.770129 0 1508591 -17.770129 -17.770129 -9.3277355e-06 0.00013590118 -0.00025081628 8.6931899e-05 -17.770129 0 Loop time of 1.74977 on 1 procs for 845 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 = -17.7699219021 -17.770129194 -17.770129194 Force two-norm initial, final = 0.0740545 1.34044e-06 Force max component initial, final = 0.0727161 1.06928e-06 Final line search alpha, max atom move = 1 1.06928e-06 Iterations, force evaluations = 845 1687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.649 | 1.649 | 1.649 | 0.0 | 94.24 Neigh | 0.011313 | 0.011313 | 0.011313 | 0.0 | 0.65 Comm | 0.022167 | 0.022167 | 0.022167 | 0.0 | 1.27 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00085616 | 0.00085616 | 0.00085616 | 0.0 | 0.05 Other | | 0.0663 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1508591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508591 -17.775286 -17.775286 -6.8715265 1.7783933 -0.42316485 -21.969808 -17.775286 0 1508600 -17.775535 -17.775535 -0.93813147 -0.065300816 7.3571967 -10.10629 -17.775535 0 1508700 -17.775632 -17.775632 -0.13990759 -0.073882162 -0.046699859 -0.29914075 -17.775632 0 1508800 -17.775633 -17.775633 0.08422315 0.063478705 0.0098946245 0.17929612 -17.775633 0 1508900 -17.775634 -17.775634 -0.34963763 -0.18719553 -0.41460123 -0.44711613 -17.775634 0 1509000 -17.775637 -17.775637 0.017508878 0.059116892 0.0022460748 -0.0088363323 -17.775637 0 1509100 -17.775637 -17.775637 0.012732647 0.0024294809 0.023393594 0.012374865 -17.775637 0 1509200 -17.775637 -17.775637 0.012740051 0.039386428 0.0088786444 -0.01004492 -17.775637 0 1509300 -17.775637 -17.775637 0.0023419296 0.00029487265 -0.0093423311 0.016073247 -17.775637 0 1509321 -17.775637 -17.775637 0.00011007553 -0.00022076848 -0.00010958727 0.00066058232 -17.775637 0 Loop time of 1.50793 on 1 procs for 730 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 = -17.7752858403 -17.7756372511 -17.7756372511 Force two-norm initial, final = 0.0953459 5.04032e-06 Force max component initial, final = 0.0936594 2.81612e-06 Final line search alpha, max atom move = 1 2.81612e-06 Iterations, force evaluations = 730 1459 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4138 | 1.4138 | 1.4138 | 0.0 | 93.76 Neigh | 0.015783 | 0.015783 | 0.015783 | 0.0 | 1.05 Comm | 0.019622 | 0.019622 | 0.019622 | 0.0 | 1.30 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.00073171 | 0.00073171 | 0.00073171 | 0.0 | 0.05 Other | | 0.05781 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 39 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1509321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509321 -17.782072 -17.782072 -7.712248 2.8955894 -0.34920311 -25.68313 -17.782072 0 1509400 -17.782572 -17.782572 0.82856497 1.4471373 1.5648075 -0.52624989 -17.782572 0 1509500 -17.782582 -17.782582 -0.0097170999 -0.006402191 -0.022679379 -6.9729788e-05 -17.782582 0 1509600 -17.782583 -17.782583 -0.040059845 -0.038877287 -0.00067629495 -0.080625955 -17.782583 0 1509700 -17.782583 -17.782583 -0.014987127 -0.021700746 -0.0088456683 -0.014414965 -17.782583 0 1509747 -17.782583 -17.782583 -0.00042821021 -0.00056565062 0.00020375442 -0.00092273443 -17.782583 0 Loop time of 0.871708 on 1 procs for 426 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 = -17.7820717663 -17.7825825556 -17.7825825556 Force two-norm initial, final = 0.111873 7.14252e-06 Force max component initial, final = 0.109457 3.93257e-06 Final line search alpha, max atom move = 1 3.93257e-06 Iterations, force evaluations = 426 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80942 | 0.80942 | 0.80942 | 0.0 | 92.85 Neigh | 0.016779 | 0.016779 | 0.016779 | 0.0 | 1.92 Comm | 0.011776 | 0.011776 | 0.011776 | 0.0 | 1.35 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.05 Other | | 0.03319 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1509747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509747 -17.790275 -17.790275 -9.9942164 1.9090246 -0.5247013 -31.366973 -17.790275 0 1509800 -17.790996 -17.790996 0.37019113 0.33943947 0.34417286 0.42696106 -17.790996 0 1509900 -17.791024 -17.791024 0.075447539 -0.043347441 0.043653007 0.22603705 -17.791024 0 1510000 -17.791024 -17.791024 0.068662855 0.17992927 0.020164123 0.0058951703 -17.791024 0 1510100 -17.791024 -17.791024 0.0090974203 0.02367071 0.066778146 -0.063156595 -17.791024 0 1510200 -17.791024 -17.791024 -0.02303225 0.0043289041 -0.054320828 -0.019104827 -17.791024 0 1510300 -17.791024 -17.791024 -0.00054769744 -0.0046871937 0.0053293153 -0.002285214 -17.791024 0 1510400 -17.791024 -17.791024 -0.0001885141 -0.00059153483 -0.00071260013 0.00073859265 -17.791024 0 1510500 -17.791024 -17.791024 -0.00019575893 -0.00034900207 -0.00064359939 0.00040532466 -17.791024 0 1510521 -17.791024 -17.791024 1.5706807e-05 -6.2767729e-05 1.7176819e-05 9.2711332e-05 -17.791024 0 Loop time of 1.61164 on 1 procs for 774 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 = -17.7902745376 -17.7910239659 -17.7910239659 Force two-norm initial, final = 0.135905 6.99458e-07 Force max component initial, final = 0.133634 3.94986e-07 Final line search alpha, max atom move = 1 3.94986e-07 Iterations, force evaluations = 774 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5133 | 1.5133 | 1.5133 | 0.0 | 93.90 Neigh | 0.015442 | 0.015442 | 0.015442 | 0.0 | 0.96 Comm | 0.019739 | 0.019739 | 0.019739 | 0.0 | 1.22 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.05 Other | | 0.06219 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1510521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510521 -17.799947 -17.799947 -11.097995 2.4486539 -0.2730583 -35.46958 -17.799947 0 1510600 -17.800921 -17.800921 -0.099748796 -0.044367797 0.15268109 -0.40755968 -17.800921 0 1510700 -17.800931 -17.800931 -0.26663473 -0.16851987 -0.28991385 -0.34147047 -17.800931 0 1510800 -17.800932 -17.800932 0.17660413 0.18193656 0.285135 0.062740815 -17.800932 0 1510900 -17.800935 -17.800935 -0.12886711 -0.065736757 -0.17111644 -0.14974813 -17.800935 0 1511000 -17.800935 -17.800935 0.0018185462 0.00030392696 0.0096748348 -0.0045231231 -17.800935 0 1511100 -17.800935 -17.800935 -0.0072551744 -0.012901655 -0.0055068782 -0.00335699 -17.800935 0 1511200 -17.800935 -17.800935 0.00041230283 0.00017234657 0.00045647871 0.00060808322 -17.800935 0 1511300 -17.800935 -17.800935 -0.00021652183 0.00050117275 0.00052893717 -0.0016796754 -17.800935 0 1511400 -17.800935 -17.800935 0.00054222582 0.00015798614 0.00017864013 0.0012900512 -17.800935 0 1511500 -17.800935 -17.800935 -0.00077922193 -0.00060135167 -0.00064799008 -0.001088324 -17.800935 0 1511600 -17.800935 -17.800935 7.8904752e-05 0.00020732674 -3.3934314e-05 6.3321829e-05 -17.800935 0 1511659 -17.800935 -17.800935 -1.0636622e-05 -1.6087491e-06 -1.5692444e-05 -1.4608672e-05 -17.800935 0 Loop time of 2.36962 on 1 procs for 1138 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 = -17.799947493 -17.8009349157 -17.8009349157 Force two-norm initial, final = 0.153729 1.47237e-07 Force max component initial, final = 0.151048 6.67976e-08 Final line search alpha, max atom move = 1 6.67976e-08 Iterations, force evaluations = 1138 2273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2228 | 2.2228 | 2.2228 | 0.0 | 93.80 Neigh | 0.024701 | 0.024701 | 0.024701 | 0.0 | 1.04 Comm | 0.029705 | 0.029705 | 0.029705 | 0.0 | 1.25 Output | 0.00018525 | 0.00018525 | 0.00018525 | 0.0 | 0.01 Modify | 0.0011179 | 0.0011179 | 0.0011179 | 0.0 | 0.05 Other | | 0.09116 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1511659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511659 -17.81118 -17.81118 -12.506557 1.9039561 -0.18213274 -39.241495 -17.81118 0 1511700 -17.812327 -17.812327 -1.1857774 -3.6002869 -3.548729 3.5916837 -17.812327 0 1511800 -17.812405 -17.812405 0.067482648 0.042690413 0.0045499258 0.15520761 -17.812405 0 1511900 -17.812407 -17.812407 -0.025291134 -0.024447025 -0.0061631228 -0.045263255 -17.812407 0 1512000 -17.812407 -17.812407 0.011182942 0.028350346 0.0041852002 0.0010132816 -17.812407 0 1512100 -17.812407 -17.812407 0.016975482 0.011411687 0.019333009 0.020181751 -17.812407 0 1512200 -17.812407 -17.812407 0.0027695826 0.0033322538 -0.00057421389 0.0055507078 -17.812407 0 1512300 -17.812407 -17.812407 0.0001989192 -0.00047253876 0.00021614266 0.0008531537 -17.812407 0 1512390 -17.812407 -17.812407 -7.6821501e-05 1.000671e-05 8.3844169e-05 -0.00032431538 -17.812407 0 Loop time of 1.55754 on 1 procs for 731 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 = -17.8111804975 -17.8124066497 -17.8124066497 Force two-norm initial, final = 0.169849 1.44103e-06 Force max component initial, final = 0.167029 1.38049e-06 Final line search alpha, max atom move = 1 1.38049e-06 Iterations, force evaluations = 731 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4518 | 1.4518 | 1.4518 | 0.0 | 93.21 Neigh | 0.025326 | 0.025326 | 0.025326 | 0.0 | 1.63 Comm | 0.019523 | 0.019523 | 0.019523 | 0.0 | 1.25 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.0007596 | 0.0007596 | 0.0007596 | 0.0 | 0.05 Other | | 0.06003 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 58 Dangerous builds = 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 : 1512390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512390 -17.823713 -17.823713 -15.083184 -1.6899976 -0.32074736 -43.238808 -17.823713 0 1512400 -17.82476 -17.82476 -22.142176 -10.187211 -8.373988 -47.865328 -17.82476 0 1512500 -17.825195 -17.825195 -0.21212396 -0.20405404 -0.051442213 -0.38087563 -17.825195 0 1512600 -17.825196 -17.825196 -0.21276662 -0.26420906 -0.10217187 -0.27191893 -17.825196 0 1512700 -17.825196 -17.825196 -0.10249064 -0.19353348 -0.046131185 -0.067807268 -17.825196 0 1512800 -17.825196 -17.825196 0.01741896 -0.034188532 0.019211449 0.067233963 -17.825196 0 1512900 -17.825196 -17.825196 0.021724234 0.037915163 0.0038314808 0.023426058 -17.825196 0 1513000 -17.825196 -17.825196 0.0041639291 0.0079995221 0.0024239703 0.002068295 -17.825196 0 1513100 -17.825196 -17.825196 0.00014291816 0.00066152689 0.0010875847 -0.0013203571 -17.825196 0 1513115 -17.825196 -17.825196 0.00068232873 0.00018650717 0.00023231587 0.0016281632 -17.825196 0 Loop time of 1.4597 on 1 procs for 725 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 = -17.8237128782 -17.8251962523 -17.8251962523 Force two-norm initial, final = 0.186953 7.22846e-06 Force max component initial, final = 0.183947 6.92672e-06 Final line search alpha, max atom move = 1 6.92672e-06 Iterations, force evaluations = 725 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3602 | 1.3602 | 1.3602 | 0.0 | 93.18 Neigh | 0.024591 | 0.024591 | 0.024591 | 0.0 | 1.68 Comm | 0.018698 | 0.018698 | 0.018698 | 0.0 | 1.28 Output | 0.00013185 | 0.00013185 | 0.00013185 | 0.0 | 0.01 Modify | 0.00069022 | 0.00069022 | 0.00069022 | 0.0 | 0.05 Other | | 0.05543 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 63 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 : 1513115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513115 -17.837196 -17.837196 -15.289724 -2.202981 -0.37816976 -43.288022 -17.837196 0 1513200 -17.838722 -17.838722 0.15290167 0.28541061 0.27846021 -0.10516582 -17.838722 0 1513300 -17.83874 -17.83874 -0.074276045 0.011896826 0.044770006 -0.27949497 -17.83874 0 1513400 -17.838741 -17.838741 0.055648743 -0.046332398 0.039030107 0.17424852 -17.838741 0 1513500 -17.838742 -17.838742 0.061935209 0.0098028856 0.095986647 0.080016094 -17.838742 0 1513600 -17.838742 -17.838742 0.016681866 0.0048830655 0.0024251906 0.042737343 -17.838742 0 1513700 -17.838742 -17.838742 0.00314654 -0.005347174 0.002576221 0.012210573 -17.838742 0 1513800 -17.838742 -17.838742 0.00010655836 -0.00045686772 0.00045081591 0.00032572689 -17.838742 0 1513887 -17.838742 -17.838742 0.00011404149 4.590369e-05 0.00020239067 9.3830105e-05 -17.838742 0 Loop time of 1.59821 on 1 procs for 772 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 = -17.8371959336 -17.83874166 -17.83874166 Force two-norm initial, final = 0.187349 9.72643e-07 Force max component initial, final = 0.184046 8.6004e-07 Final line search alpha, max atom move = 1 8.6004e-07 Iterations, force evaluations = 772 1543 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4929 | 1.4929 | 1.4929 | 0.0 | 93.41 Neigh | 0.022988 | 0.022988 | 0.022988 | 0.0 | 1.44 Comm | 0.020182 | 0.020182 | 0.020182 | 0.0 | 1.26 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00079107 | 0.00079107 | 0.00079107 | 0.0 | 0.05 Other | | 0.06126 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1513887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513887 -17.850566 -17.850566 -13.741889 -1.7159423 1.312643 -40.822368 -17.850566 0 1513900 -17.851689 -17.851689 -0.36405814 -1.6918908 -1.8906664 2.4903827 -17.851689 0 1514000 -17.851955 -17.851955 -0.62006054 -0.75688668 -0.55020615 -0.5530888 -17.851955 0 1514100 -17.851962 -17.851962 -0.00024176695 -0.0067332321 0.017503023 -0.011495092 -17.851962 0 1514200 -17.851962 -17.851962 -0.0043142016 -0.002361656 -0.0058544709 -0.004726478 -17.851962 0 1514300 -17.851962 -17.851962 -0.00059638385 -0.002258452 -0.0024253173 0.0028946178 -17.851962 0 1514354 -17.851962 -17.851962 -0.00017261502 -0.00016320208 -0.00012971604 -0.00022492695 -17.851962 0 Loop time of 0.978448 on 1 procs for 467 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 = -17.8505663086 -17.8519622472 -17.8519622472 Force two-norm initial, final = 0.176681 1.60827e-06 Force max component initial, final = 0.173462 9.55839e-07 Final line search alpha, max atom move = 1 9.55839e-07 Iterations, force evaluations = 467 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90105 | 0.90105 | 0.90105 | 0.0 | 92.09 Neigh | 0.027218 | 0.027218 | 0.027218 | 0.0 | 2.78 Comm | 0.013119 | 0.013119 | 0.013119 | 0.0 | 1.34 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.01 Modify | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.05 Other | | 0.03645 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 64 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514354 -17.862334 -17.862334 -11.864522 -3.5870979 2.6459482 -34.652415 -17.862334 0 1514400 -17.863298 -17.863298 -0.15597794 -0.007903574 0.022583274 -0.48261352 -17.863298 0 1514500 -17.863333 -17.863333 0.53007804 0.42671051 1.0509507 0.11257295 -17.863333 0 1514600 -17.863336 -17.863336 0.079452566 0.26261021 0.16824247 -0.19249499 -17.863336 0 1514700 -17.863337 -17.863337 -0.10988126 0.015698265 -0.16057235 -0.18476969 -17.863337 0 1514800 -17.863338 -17.863338 0.040955118 0.076023529 -0.012863486 0.059705311 -17.863338 0 1514900 -17.863338 -17.863338 0.0074736989 0.01207115 0.0072380964 0.0031118506 -17.863338 0 1515000 -17.863338 -17.863338 0.0040898285 -0.010298527 0.019347413 0.0032205996 -17.863338 0 1515100 -17.863338 -17.863338 -0.00043075404 -0.00019003563 1.7173397e-05 -0.0011193999 -17.863338 0 1515200 -17.863338 -17.863338 -0.00033852174 -0.00023840931 -0.0001067902 -0.0006703657 -17.863338 0 1515300 -17.863338 -17.863338 -0.0001356932 -1.537455e-05 -0.00022618931 -0.00016551573 -17.863338 0 1515400 -17.863338 -17.863338 -8.8624795e-05 -6.3282198e-05 -0.00013181846 -7.0773724e-05 -17.863338 0 1515432 -17.863338 -17.863338 -0.0005034366 -0.0004474546 -0.00051644495 -0.00054641025 -17.863338 0 Loop time of 2.2507 on 1 procs for 1078 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 = -17.8623342007 -17.8633377329 -17.8633377329 Force two-norm initial, final = 0.150969 3.71904e-06 Force max component initial, final = 0.147168 2.32083e-06 Final line search alpha, max atom move = 1 2.32083e-06 Iterations, force evaluations = 1078 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1125 | 2.1125 | 2.1125 | 0.0 | 93.86 Neigh | 0.023003 | 0.023003 | 0.023003 | 0.0 | 1.02 Comm | 0.027365 | 0.027365 | 0.027365 | 0.0 | 1.22 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.05 Other | | 0.08651 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1515432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515432 -17.870657 -17.870657 -8.5993035 -6.2477749 4.3152464 -23.865382 -17.870657 0 1515500 -17.871109 -17.871109 -0.60985179 -1.0500185 -0.11434961 -0.66518729 -17.871109 0 1515600 -17.871137 -17.871137 0.047657159 0.063359069 0.008579972 0.071032434 -17.871137 0 1515700 -17.871137 -17.871137 0.0012011643 0.011859461 -0.0046084998 -0.0036474683 -17.871137 0 1515800 -17.871137 -17.871137 -0.019190729 0.00085783435 0.0040110413 -0.062441064 -17.871137 0 1515900 -17.871137 -17.871137 0.0073958606 -0.00048656911 -0.0016426552 0.024316806 -17.871137 0 1516000 -17.871137 -17.871137 -0.00059453386 -3.844849e-05 2.2895797e-05 -0.0017680489 -17.871137 0 1516100 -17.871137 -17.871137 0.00013432268 2.584735e-05 5.8550871e-06 0.0003712656 -17.871137 0 1516136 -17.871137 -17.871137 -1.7378384e-06 8.4252399e-07 1.2358354e-06 -7.2918746e-06 -17.871137 0 Loop time of 1.44983 on 1 procs for 704 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8706566299 -17.8711373872 -17.8711373872 Force two-norm initial, final = 0.108077 9.53536e-08 Force max component initial, final = 0.101314 3.09582e-08 Final line search alpha, max atom move = 0.5 1.54791e-08 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3546 | 1.3546 | 1.3546 | 0.0 | 93.43 Neigh | 0.021364 | 0.021364 | 0.021364 | 0.0 | 1.47 Comm | 0.018355 | 0.018355 | 0.018355 | 0.0 | 1.27 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.05 Other | | 0.05465 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 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 : 1516136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516136 -17.874114 -17.874114 -3.5369831 -7.6701084 6.3665189 -9.3073596 -17.874114 0 1516200 -17.874185 -17.874185 -0.090553067 -0.11054887 -0.061476823 -0.099633503 -17.874185 0 1516300 -17.874185 -17.874185 0.12156371 0.096162433 0.16957602 0.098952682 -17.874185 0 1516400 -17.874186 -17.874186 -0.014971272 -0.13197561 -0.086205985 0.17326778 -17.874186 0 1516500 -17.874186 -17.874186 -0.15881501 -0.27704971 -0.041056932 -0.15833839 -17.874186 0 1516600 -17.874186 -17.874186 -0.00053330545 -0.00049933347 -0.00018426624 -0.00091631663 -17.874186 0 1516700 -17.874186 -17.874186 -0.0011541971 0.0029709986 -0.0018822154 -0.0045513746 -17.874186 0 1516800 -17.874186 -17.874186 -2.266815e-05 -1.581112e-05 -2.7982314e-05 -2.4211017e-05 -17.874186 0 1516830 -17.874186 -17.874186 -2.1821576e-05 -9.8154416e-05 1.2878911e-05 1.9810778e-05 -17.874186 0 Loop time of 1.46607 on 1 procs for 694 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 = -17.874113874 -17.8741859961 -17.8741859961 Force two-norm initial, final = 0.0583781 5.38083e-07 Force max component initial, final = 0.0394993 4.16564e-07 Final line search alpha, max atom move = 1 4.16564e-07 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.383 | 1.383 | 1.383 | 0.0 | 94.34 Neigh | 0.0062439 | 0.0062439 | 0.0062439 | 0.0 | 0.43 Comm | 0.017871 | 0.017871 | 0.017871 | 0.0 | 1.22 Output | 0.00013971 | 0.00013971 | 0.00013971 | 0.0 | 0.01 Modify | 0.00070429 | 0.00070429 | 0.00070429 | 0.0 | 0.05 Other | | 0.05809 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1516830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516830 -17.872451 -17.872451 1.9075854 -8.3069196 8.0550021 5.9746736 -17.872451 0 1516900 -17.872484 -17.872484 0.30191643 0.44829094 0.065861957 0.3915964 -17.872484 0 1517000 -17.872484 -17.872484 -0.033613489 0.043434009 -0.061665226 -0.082609251 -17.872484 0 1517100 -17.872485 -17.872485 -0.0095623334 0.041529707 -0.020120595 -0.050096112 -17.872485 0 1517200 -17.872485 -17.872485 -0.0018963071 0.0054732711 0.013674867 -0.024837059 -17.872485 0 1517300 -17.872485 -17.872485 -0.00028036524 -0.00031200938 5.5591334e-05 -0.00058467768 -17.872485 0 1517400 -17.872485 -17.872485 3.8441712e-05 2.2203822e-05 5.6758436e-05 3.6362879e-05 -17.872485 0 1517417 -17.872485 -17.872485 -1.1511192e-05 -0.0004610772 0.00044638728 -1.9843656e-05 -17.872485 0 Loop time of 1.24635 on 1 procs for 587 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 = -17.8724511827 -17.8724848539 -17.8724848539 Force two-norm initial, final = 0.0554802 2.73906e-06 Force max component initial, final = 0.0352497 1.95704e-06 Final line search alpha, max atom move = 1 1.95704e-06 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1783 | 1.1783 | 1.1783 | 0.0 | 94.54 Neigh | 0.0041192 | 0.0041192 | 0.0041192 | 0.0 | 0.33 Comm | 0.014691 | 0.014691 | 0.014691 | 0.0 | 1.18 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00059843 | 0.00059843 | 0.00059843 | 0.0 | 0.05 Other | | 0.04856 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1517417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517417 -17.866984 -17.866984 6.2867865 -8.1768243 8.9218271 18.115357 -17.866984 0 1517500 -17.867229 -17.867229 0.23345055 1.3951756 -0.78408168 0.089257763 -17.867229 0 1517600 -17.867232 -17.867232 -0.00030604995 -0.10760832 0.29782595 -0.19113578 -17.867232 0 1517700 -17.867232 -17.867232 0.0031778019 0.012739028 0.0041570233 -0.0073626457 -17.867232 0 1517800 -17.867232 -17.867232 0.0018996428 -0.0055091032 0.0027784346 0.0084295972 -17.867232 0 1517900 -17.867232 -17.867232 0.0044786195 0.0056098893 -0.00032827049 0.0081542397 -17.867232 0 1518000 -17.867232 -17.867232 0.0020679279 0.001735646 0.0022810787 0.0021870588 -17.867232 0 1518100 -17.867232 -17.867232 0.0014208744 0.0013052441 0.0023463302 0.00061104906 -17.867232 0 1518200 -17.867232 -17.867232 0.00014919988 0.00026276287 0.00038495103 -0.00020011427 -17.867232 0 1518300 -17.867232 -17.867232 0.00066712234 0.00033452241 0.00057393006 0.0010929145 -17.867232 0 1518346 -17.867232 -17.867232 1.3001241e-06 1.659354e-05 2.6666406e-05 -3.9359574e-05 -17.867232 0 Loop time of 1.93259 on 1 procs for 929 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 = -17.8669837416 -17.8672322144 -17.8672322144 Force two-norm initial, final = 0.0936472 2.39114e-07 Force max component initial, final = 0.0768754 1.67016e-07 Final line search alpha, max atom move = 1 1.67016e-07 Iterations, force evaluations = 929 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8237 | 1.8237 | 1.8237 | 0.0 | 94.36 Neigh | 0.0096998 | 0.0096998 | 0.0096998 | 0.0 | 0.50 Comm | 0.023478 | 0.023478 | 0.023478 | 0.0 | 1.21 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.01 Modify | 0.00093889 | 0.00093889 | 0.00093889 | 0.0 | 0.05 Other | | 0.07463 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 26 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1518346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518346 -17.87346 -17.87346 -8.0734652 -1.3762721 -0.3333293 -22.510794 -17.87346 0 1518400 -17.873811 -17.873811 0.17436211 -0.33817732 0.77010002 0.091163619 -17.873811 0 1518500 -17.87382 -17.87382 -0.17352775 0.40340519 -0.49395414 -0.43003429 -17.87382 0 1518600 -17.873826 -17.873826 -0.0070195925 -0.23513454 -0.236033 0.45010877 -17.873826 0 1518700 -17.873831 -17.873831 -0.69433236 -0.874392 -0.40892201 -0.79968306 -17.873831 0 1518800 -17.873833 -17.873833 0.0065635914 0.017135527 0.005932529 -0.0033772815 -17.873833 0 1518900 -17.873833 -17.873833 0.0033758157 0.0029073048 0.009980753 -0.0027606106 -17.873833 0 1519000 -17.873833 -17.873833 0.0022715367 -0.0018754467 0.0066500128 0.0020400442 -17.873833 0 1519100 -17.873833 -17.873833 0.0012803953 8.3554075e-05 0.0010489356 0.0027086961 -17.873833 0 1519200 -17.873833 -17.873833 9.1470793e-05 8.4997814e-05 0.00014742233 4.1992237e-05 -17.873833 0 1519261 -17.873833 -17.873833 -3.1019558e-06 -6.8462049e-06 -3.4451878e-06 9.8552534e-07 -17.873833 0 Loop time of 1.8828 on 1 procs for 915 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 = -17.8734595289 -17.8738331751 -17.8738331751 Force two-norm initial, final = 0.0972136 3.91181e-08 Force max component initial, final = 0.0955489 2.9051e-08 Final line search alpha, max atom move = 1 2.9051e-08 Iterations, force evaluations = 915 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7738 | 1.7738 | 1.7738 | 0.0 | 94.21 Neigh | 0.011877 | 0.011877 | 0.011877 | 0.0 | 0.63 Comm | 0.023119 | 0.023119 | 0.023119 | 0.0 | 1.23 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.01 Modify | 0.00092483 | 0.00092483 | 0.00092483 | 0.0 | 0.05 Other | | 0.0729 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 32 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519261 -17.867085 -17.867085 8.1893142 -7.4599922 9.8992494 22.128685 -17.867085 0 1519300 -17.867416 -17.867416 0.19865828 0.23010891 0.15182536 0.21404056 -17.867416 0 1519400 -17.867441 -17.867441 -0.0045765086 0.11032667 0.2930798 -0.41713599 -17.867441 0 1519500 -17.867442 -17.867442 -0.079401778 -0.078583968 -0.16754123 0.0079198692 -17.867442 0 1519600 -17.867442 -17.867442 -0.01683204 0.011977759 0.0037587655 -0.066232646 -17.867442 0 1519700 -17.867442 -17.867442 -0.0069635789 -0.021875564 -0.019258772 0.020243599 -17.867442 0 1519800 -17.867442 -17.867442 0.0056661806 0.0011950618 0.0012088166 0.014594664 -17.867442 0 1519900 -17.867442 -17.867442 -0.0033929282 -0.0071300952 -0.00076155386 -0.0022871357 -17.867442 0 1520000 -17.867442 -17.867442 0.0012553289 -0.00043485547 0.0011003624 0.0031004798 -17.867442 0 1520022 -17.867442 -17.867442 -1.6597983e-05 -4.963668e-05 2.1025989e-05 -2.1183259e-05 -17.867442 0 Loop time of 1.54912 on 1 procs for 761 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 = -17.8670849018 -17.8674420408 -17.8674420408 Force two-norm initial, final = 0.109163 6.05175e-07 Force max component initial, final = 0.0939018 2.10729e-07 Final line search alpha, max atom move = 1 2.10729e-07 Iterations, force evaluations = 761 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4566 | 1.4566 | 1.4566 | 0.0 | 94.03 Neigh | 0.013975 | 0.013975 | 0.013975 | 0.0 | 0.90 Comm | 0.018875 | 0.018875 | 0.018875 | 0.0 | 1.22 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00075507 | 0.00075507 | 0.00075507 | 0.0 | 0.05 Other | | 0.05876 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1520022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520022 -17.859741 -17.859741 9.0051355 -7.27984 9.0815108 25.213736 -17.859741 0 1520100 -17.860184 -17.860184 -0.039794485 0.11883478 0.089149933 -0.32736817 -17.860184 0 1520200 -17.860191 -17.860191 0.050438371 0.14861467 0.0043931714 -0.0016927313 -17.860191 0 1520300 -17.860191 -17.860191 -0.0067840191 -0.0097396316 -0.022163137 0.011550711 -17.860191 0 1520400 -17.860191 -17.860191 -0.0010074096 -0.0010024477 -0.0010124118 -0.0010073693 -17.860191 0 1520500 -17.860191 -17.860191 0.00039507995 0.00042955442 -6.9821739e-05 0.00082550718 -17.860191 0 1520600 -17.860191 -17.860191 -0.00011694167 -0.00015307843 -5.6376422e-05 -0.00014137015 -17.860191 0 1520700 -17.860191 -17.860191 3.8654465e-07 6.0474124e-07 2.8820808e-07 2.6668464e-07 -17.860191 0 1520728 -17.860191 -17.860191 -3.6978859e-10 -8.5085923e-10 -1.680947e-09 1.4224404e-09 -17.860191 0 Loop time of 1.38719 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8597409155 -17.8601911132 -17.8601911132 Force two-norm initial, final = 0.119663 1.92736e-09 Force max component initial, final = 0.107022 4.11101e-10 Final line search alpha, max atom move = 0.5 2.05551e-10 Iterations, force evaluations = 706 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.303 | 1.303 | 1.303 | 0.0 | 93.93 Neigh | 0.013447 | 0.013447 | 0.013447 | 0.0 | 0.97 Comm | 0.016946 | 0.016946 | 0.016946 | 0.0 | 1.22 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.05 Other | | 0.05301 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1520728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520728 -17.852693 -17.852693 8.8352379 -6.0184509 7.8283597 24.695805 -17.852693 0 1520800 -17.853105 -17.853105 -0.25212858 -0.27600827 -0.044217601 -0.43615987 -17.853105 0 1520900 -17.853118 -17.853118 0.15072486 -0.11775285 0.34887453 0.22105289 -17.853118 0 1521000 -17.853118 -17.853118 -0.054064952 -0.050697105 -0.08071 -0.030787751 -17.853118 0 1521100 -17.853118 -17.853118 0.00056601733 0.0023555927 0.0016519713 -0.0023095119 -17.853118 0 1521200 -17.853118 -17.853118 0.0018656186 0.0075025362 -0.0047000014 0.0027943211 -17.853118 0 1521300 -17.853118 -17.853118 0.00020451001 5.3998354e-05 0.00017892344 0.00038060824 -17.853118 0 1521365 -17.853118 -17.853118 -1.2731725e-05 -3.482005e-05 -1.7810396e-05 1.4435272e-05 -17.853118 0 Loop time of 1.34576 on 1 procs for 637 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 = -17.8526930368 -17.8531180379 -17.8531180379 Force two-norm initial, final = 0.114683 2.84737e-07 Force max component initial, final = 0.104852 1.47893e-07 Final line search alpha, max atom move = 1 1.47893e-07 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2608 | 1.2608 | 1.2608 | 0.0 | 93.69 Neigh | 0.015882 | 0.015882 | 0.015882 | 0.0 | 1.18 Comm | 0.016587 | 0.016587 | 0.016587 | 0.0 | 1.23 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.0006423 | 0.0006423 | 0.0006423 | 0.0 | 0.05 Other | | 0.05167 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 36 Dangerous builds = 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 : 1521365 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521365 -17.846568 -17.846568 7.7608511 -4.7436625 6.3480894 21.678126 -17.846568 0 1521400 -17.846864 -17.846864 -0.88387723 -0.10063027 -0.19291076 -2.3580907 -17.846864 0 1521500 -17.846893 -17.846893 -0.080035595 -0.022004303 -0.057504634 -0.16059785 -17.846893 0 1521600 -17.846893 -17.846893 0.0026059389 0.0043800018 0.026673382 -0.023235567 -17.846893 0 1521700 -17.846893 -17.846893 0.0022266995 -0.00066503663 0.00140333 0.0059418051 -17.846893 0 1521800 -17.846893 -17.846893 0.00039161976 0.00013116157 -0.00047759867 0.0015212964 -17.846893 0 1521820 -17.846893 -17.846893 0.00040480851 -0.00046872815 -0.00030989627 0.00199305 -17.846893 0 Loop time of 0.902202 on 1 procs for 455 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 = -17.8465677076 -17.8468934764 -17.8468934764 Force two-norm initial, final = 0.0995584 9.49901e-06 Force max component initial, final = 0.092064 8.46392e-06 Final line search alpha, max atom move = 1 8.46392e-06 Iterations, force evaluations = 455 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84435 | 0.84435 | 0.84435 | 0.0 | 93.59 Neigh | 0.011876 | 0.011876 | 0.011876 | 0.0 | 1.32 Comm | 0.01136 | 0.01136 | 0.01136 | 0.0 | 1.26 Output | 7.7724e-05 | 7.7724e-05 | 7.7724e-05 | 0.0 | 0.01 Modify | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.05 Other | | 0.03409 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1521820 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521820 -17.841749 -17.841749 5.3975289 -4.3376641 3.5831177 16.947133 -17.841749 0 1521900 -17.841944 -17.841944 0.12765158 0.31026711 0.14738795 -0.074700324 -17.841944 0 1522000 -17.841947 -17.841947 -0.0098622866 0.16373514 -0.035520778 -0.15780122 -17.841947 0 1522100 -17.841948 -17.841948 -0.021206141 0.016740962 -0.15754591 0.077186525 -17.841948 0 1522200 -17.841949 -17.841949 -0.015503662 -0.0013018396 -0.10221012 0.057000975 -17.841949 0 1522300 -17.841949 -17.841949 0.026908921 0.038482131 0.043263645 -0.0010190136 -17.841949 0 1522400 -17.841949 -17.841949 -0.0116687 -0.010692892 -0.01230415 -0.012009059 -17.841949 0 1522500 -17.841949 -17.841949 0.0019532802 0.00094861338 0.0012409144 0.0036703129 -17.841949 0 1522600 -17.841949 -17.841949 0.00063332498 0.00023887043 0.0035811818 -0.0019200773 -17.841949 0 1522603 -17.841949 -17.841949 8.2358829e-05 -0.0001082168 -2.984064e-05 0.00038513393 -17.841949 0 Loop time of 1.59806 on 1 procs for 783 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 = -17.8417494485 -17.841948806 -17.841948806 Force two-norm initial, final = 0.0770461 2.67797e-06 Force max component initial, final = 0.0719895 1.63593e-06 Final line search alpha, max atom move = 1 1.63593e-06 Iterations, force evaluations = 783 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5074 | 1.5074 | 1.5074 | 0.0 | 94.33 Neigh | 0.0086467 | 0.0086467 | 0.0086467 | 0.0 | 0.54 Comm | 0.020325 | 0.020325 | 0.020325 | 0.0 | 1.27 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.05 Other | | 0.06076 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1522603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522603 -17.838333 -17.838333 4.3125904 -2.3502101 3.2281103 12.059871 -17.838333 0 1522700 -17.838434 -17.838434 -0.0092451947 -0.030517062 -0.069124514 0.071905993 -17.838434 0 1522800 -17.838434 -17.838434 0.021294271 0.051735525 0.014516664 -0.0023693768 -17.838434 0 1522900 -17.838434 -17.838434 0.00012546252 -0.00019320163 -0.00044193221 0.0010115214 -17.838434 0 1523000 -17.838434 -17.838434 0.00050522304 0.00040757131 0.00052500254 0.00058309527 -17.838434 0 1523092 -17.838434 -17.838434 0.00032674302 0.00021815584 0.00032533371 0.00043673951 -17.838434 0 Loop time of 0.994954 on 1 procs for 489 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 = -17.8383325823 -17.8384340221 -17.8384340221 Force two-norm initial, final = 0.0548099 2.51254e-06 Force max component initial, final = 0.0512379 1.85552e-06 Final line search alpha, max atom move = 1 1.85552e-06 Iterations, force evaluations = 489 977 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93688 | 0.93688 | 0.93688 | 0.0 | 94.16 Neigh | 0.0069866 | 0.0069866 | 0.0069866 | 0.0 | 0.70 Comm | 0.012378 | 0.012378 | 0.012378 | 0.0 | 1.24 Output | 8.1539e-05 | 8.1539e-05 | 8.1539e-05 | 0.0 | 0.01 Modify | 0.00047612 | 0.00047612 | 0.00047612 | 0.0 | 0.05 Other | | 0.03815 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1523092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523092 -17.836431 -17.836431 2.7336719 -0.71530896 2.2035969 6.7127277 -17.836431 0 1523100 -17.836453 -17.836453 -0.14193635 -0.005190563 -0.34542886 -0.075189629 -17.836453 0 1523200 -17.836462 -17.836462 0.11671294 -0.046391104 0.22534313 0.17118678 -17.836462 0 1523300 -17.836462 -17.836462 0.13059197 0.1956972 0.061365685 0.13471304 -17.836462 0 1523400 -17.836462 -17.836462 0.032606492 0.028813973 0.041144967 0.027860536 -17.836462 0 1523500 -17.836462 -17.836462 -0.027110742 -0.0044427582 -0.019459626 -0.057429841 -17.836462 0 1523600 -17.836462 -17.836462 0.0074185654 0.0093055675 0.0076019348 0.0053481938 -17.836462 0 1523700 -17.836462 -17.836462 -0.00012014963 -0.00024894499 -0.00033889517 0.00022739127 -17.836462 0 1523798 -17.836462 -17.836462 -1.8842837e-08 -6.247236e-06 6.3794161e-06 -1.8870869e-07 -17.836462 0 Loop time of 1.4696 on 1 procs for 706 steps with 116 atoms 98.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8364308607 -17.8364624152 -17.8364624152 Force two-norm initial, final = 0.0306294 1.14967e-07 Force max component initial, final = 0.0285239 2.71097e-08 Final line search alpha, max atom move = 0.5 1.35548e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3915 | 1.3915 | 1.3915 | 0.0 | 94.69 Neigh | 0.0020559 | 0.0020559 | 0.0020559 | 0.0 | 0.14 Comm | 0.017062 | 0.017062 | 0.017062 | 0.0 | 1.16 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.00070548 | 0.00070548 | 0.00070548 | 0.0 | 0.05 Other | | 0.05817 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1523798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523798 -17.836085 -17.836085 0.38106889 0.12101778 0.021322409 1.0008665 -17.836085 0 1523800 -17.836085 -17.836085 0.0087209173 0.055718481 0.049364946 -0.078920675 -17.836085 0 1523900 -17.836086 -17.836086 0.0019483785 0.0045444976 -0.0032831602 0.0045837981 -17.836086 0 1524000 -17.836086 -17.836086 6.097168e-05 0.0002080549 0.00031830822 -0.00034344808 -17.836086 0 1524057 -17.836086 -17.836086 4.4190027e-07 3.8864905e-05 -5.8268786e-05 2.0729582e-05 -17.836086 0 Loop time of 0.540233 on 1 procs for 259 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.836084922 -17.8360855977 -17.8360855977 Force two-norm initial, final = 0.00434986 4.50788e-07 Force max component initial, final = 0.00425329 2.47624e-07 Final line search alpha, max atom move = 1 2.47624e-07 Iterations, force evaluations = 259 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51253 | 0.51253 | 0.51253 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063565 | 0.0063565 | 0.0063565 | 0.0 | 1.18 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.05 Other | | 0.02104 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1524057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524057 -17.83732 -17.83732 -1.5659564 0.89797694 -1.1143902 -4.4814559 -17.83732 0 1524100 -17.837334 -17.837334 0.062152209 0.078758835 0.034594143 0.073103648 -17.837334 0 1524200 -17.837335 -17.837335 0.0023163831 0.0058276484 -0.0011871516 0.0023086526 -17.837335 0 1524300 -17.837335 -17.837335 0.007946795 0.016838183 -0.008051236 0.015053438 -17.837335 0 1524400 -17.837335 -17.837335 0.00032421744 0.0009624607 -2.34284e-05 3.3620007e-05 -17.837335 0 1524500 -17.837335 -17.837335 0.0025614399 0.0011222931 0.00088354881 0.0056784779 -17.837335 0 1524600 -17.837335 -17.837335 -0.00046762699 -0.00038364162 -0.00055958803 -0.00045965133 -17.837335 0 1524639 -17.837335 -17.837335 0.00023173102 0.00032877161 -0.00018226727 0.00054868871 -17.837335 0 Loop time of 1.14705 on 1 procs for 582 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 = -17.8373201265 -17.8373349318 -17.8373349318 Force two-norm initial, final = 0.0203053 2.8813e-06 Force max component initial, final = 0.0190447 2.33176e-06 Final line search alpha, max atom move = 1 2.33176e-06 Iterations, force evaluations = 582 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0867 | 1.0867 | 1.0867 | 0.0 | 94.74 Neigh | 0.0021594 | 0.0021594 | 0.0021594 | 0.0 | 0.19 Comm | 0.01407 | 0.01407 | 0.01407 | 0.0 | 1.23 Output | 0.00011182 | 0.00011182 | 0.00011182 | 0.0 | 0.01 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.05 Other | | 0.04348 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1524639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524639 -17.840065 -17.840065 -3.7771221 1.4006529 -2.9513008 -9.7807186 -17.840065 0 1524700 -17.840133 -17.840133 -0.045167997 -0.089261947 0.10302511 -0.14926716 -17.840133 0 1524800 -17.840136 -17.840136 0.040330831 -0.14335957 0.26268924 0.0016628166 -17.840136 0 1524900 -17.840137 -17.840137 0.028854146 -0.040928277 0.043146491 0.084344224 -17.840137 0 1525000 -17.840137 -17.840137 0.0057353006 0.0016823992 0.0091142381 0.0064092647 -17.840137 0 1525100 -17.840137 -17.840137 0.0025595859 -0.0050960736 0.0086692701 0.0041055613 -17.840137 0 1525200 -17.840137 -17.840137 -0.0065484997 -0.015395619 0.0001574585 -0.0044073386 -17.840137 0 1525300 -17.840137 -17.840137 -0.0055014336 -0.0026197063 -0.0080924443 -0.0057921503 -17.840137 0 1525400 -17.840137 -17.840137 0.00257779 0.0039520359 0.0036244821 0.00015685189 -17.840137 0 1525500 -17.840137 -17.840137 -0.00017715242 -0.00029219276 -0.00025421298 1.4948481e-05 -17.840137 0 1525600 -17.840137 -17.840137 3.0370827e-05 0.00017045481 0.00017837127 -0.0002577136 -17.840137 0 1525696 -17.840137 -17.840137 -5.6937937e-08 1.3077549e-06 -1.5835731e-06 1.0500435e-07 -17.840137 0 Loop time of 2.2054 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8400646991 -17.8401365252 -17.8401365252 Force two-norm initial, final = 0.0445021 1.31139e-07 Force max component initial, final = 0.0415625 3.00952e-08 Final line search alpha, max atom move = 0.5 1.50476e-08 Iterations, force evaluations = 1057 2111 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0858 | 2.0858 | 2.0858 | 0.0 | 94.58 Neigh | 0.0074408 | 0.0074408 | 0.0074408 | 0.0 | 0.34 Comm | 0.027288 | 0.027288 | 0.027288 | 0.0 | 1.24 Output | 0.00020766 | 0.00020766 | 0.00020766 | 0.0 | 0.01 Modify | 0.0010433 | 0.0010433 | 0.0010433 | 0.0 | 0.05 Other | | 0.08362 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525696 -17.844236 -17.844236 -4.7086409 3.1199702 -2.999225 -14.246668 -17.844236 0 1525700 -17.844278 -17.844278 -2.5365863 0.88408149 9.9698338 -18.463674 -17.844278 0 1525800 -17.844389 -17.844389 0.29895485 -0.09769877 0.13784312 0.85672019 -17.844389 0 1525900 -17.844392 -17.844392 -0.072784069 0.027007263 -0.2601949 0.01483543 -17.844392 0 1526000 -17.844392 -17.844392 0.085680059 0.16614152 0.0099809125 0.08091774 -17.844392 0 1526100 -17.844393 -17.844393 0.011896623 0.019360626 -0.003357746 0.019686988 -17.844393 0 1526200 -17.844394 -17.844394 0.031322509 0.080518555 0.0023755468 0.011073424 -17.844394 0 1526300 -17.844394 -17.844394 0.013140574 0.020881917 -0.0008274924 0.019367298 -17.844394 0 1526400 -17.844394 -17.844394 0.0014656076 -0.0037123609 -0.02669232 0.034801504 -17.844394 0 1526500 -17.844394 -17.844394 4.8307699e-05 0.00011466226 0.00013825039 -0.00010798955 -17.844394 0 1526579 -17.844394 -17.844394 -2.9367344e-05 -3.1927842e-05 -2.9202731e-05 -2.697146e-05 -17.844394 0 Loop time of 1.788 on 1 procs for 883 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 = -17.8442357115 -17.8443935493 -17.8443935493 Force two-norm initial, final = 0.0642738 3.55685e-07 Force max component initial, final = 0.0605325 1.35628e-07 Final line search alpha, max atom move = 1 1.35628e-07 Iterations, force evaluations = 883 1765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6872 | 1.6872 | 1.6872 | 0.0 | 94.36 Neigh | 0.0091619 | 0.0091619 | 0.0091619 | 0.0 | 0.51 Comm | 0.022404 | 0.022404 | 0.022404 | 0.0 | 1.25 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.05 Other | | 0.06819 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1526579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526579 -17.849779 -17.849779 -5.066527 5.6803904 -3.7099823 -17.169989 -17.849779 0 1526600 -17.849988 -17.849988 -0.26799184 -0.97323553 1.1538136 -0.98455364 -17.849988 0 1526700 -17.850021 -17.850021 0.39707956 0.20352435 -0.57027462 1.5579889 -17.850021 0 1526800 -17.850023 -17.850023 -0.10982912 -0.17543712 -0.0061749494 -0.14787529 -17.850023 0 1526900 -17.850023 -17.850023 -0.036787131 -0.032836657 0.011587325 -0.089112061 -17.850023 0 1527000 -17.850023 -17.850023 -0.033892725 -0.020007146 -0.061983834 -0.019687196 -17.850023 0 1527100 -17.850023 -17.850023 -0.0036218612 0.0024497492 -0.0064495507 -0.0068657821 -17.850023 0 1527200 -17.850023 -17.850023 0.00034806938 0.001876643 -0.00027200768 -0.00056042715 -17.850023 0 1527300 -17.850023 -17.850023 -0.0006389477 -0.00066407938 0.00011304489 -0.0013658086 -17.850023 0 1527384 -17.850023 -17.850023 -3.8693193e-05 -0.00038248101 0.00035317764 -8.6776208e-05 -17.850023 0 Loop time of 1.66312 on 1 procs for 805 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 = -17.8497786876 -17.8500233878 -17.8500233878 Force two-norm initial, final = 0.0797311 3.55325e-06 Force max component initial, final = 0.0729406 1.62439e-06 Final line search alpha, max atom move = 1 1.62439e-06 Iterations, force evaluations = 805 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.568 | 1.568 | 1.568 | 0.0 | 94.28 Neigh | 0.0093367 | 0.0093367 | 0.0093367 | 0.0 | 0.56 Comm | 0.021099 | 0.021099 | 0.021099 | 0.0 | 1.27 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00079441 | 0.00079441 | 0.00079441 | 0.0 | 0.05 Other | | 0.06375 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1527384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527384 -17.856338 -17.856338 -7.6172974 4.976045 -6.4252395 -21.402698 -17.856338 0 1527400 -17.856655 -17.856655 -2.695054 -6.3995849 1.8397724 -3.5253496 -17.856655 0 1527500 -17.856702 -17.856702 -0.0060312061 -0.11000185 0.097652785 -0.0057445585 -17.856702 0 1527600 -17.856704 -17.856704 0.07758543 0.075887417 0.08706092 0.069807954 -17.856704 0 1527700 -17.856704 -17.856704 0.040078324 0.078574695 0.031083767 0.010576511 -17.856704 0 1527800 -17.856704 -17.856704 0.0013810413 -0.0013094386 0.0026858228 0.0027667397 -17.856704 0 1527900 -17.856704 -17.856704 -0.0092336947 -0.010538172 -0.010269991 -0.0068929213 -17.856704 0 1528000 -17.856704 -17.856704 0.00071657278 0.00098097981 0.0023592435 -0.001190505 -17.856704 0 1528014 -17.856704 -17.856704 -0.00044122726 -0.0010837632 -0.00031854887 7.8630303e-05 -17.856704 0 Loop time of 1.35581 on 1 procs for 630 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 = -17.8563379202 -17.8567040437 -17.8567040437 Force two-norm initial, final = 0.0987491 6.04897e-06 Force max component initial, final = 0.0909052 4.60147e-06 Final line search alpha, max atom move = 1 4.60147e-06 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2735 | 1.2735 | 1.2735 | 0.0 | 93.93 Neigh | 0.013217 | 0.013217 | 0.013217 | 0.0 | 0.97 Comm | 0.017181 | 0.017181 | 0.017181 | 0.0 | 1.27 Output | 0.00012445 | 0.00012445 | 0.00012445 | 0.0 | 0.01 Modify | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.05 Other | | 0.05113 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 28 Dangerous builds = 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 : 1528014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528014 -17.863495 -17.863495 -8.8207318 4.7940043 -7.5744942 -23.681706 -17.863495 0 1528100 -17.863928 -17.863928 0.52486456 0.21419577 0.15409309 1.2063048 -17.863928 0 1528200 -17.86393 -17.86393 -0.031743944 -0.10597849 -0.036483052 0.047229711 -17.86393 0 1528300 -17.863931 -17.863931 -0.081373903 -0.072542378 -0.11661909 -0.054960235 -17.863931 0 1528400 -17.863931 -17.863931 -0.011766646 -0.024118453 -0.041480237 0.030298751 -17.863931 0 1528500 -17.863931 -17.863931 0.01619221 0.018463678 0.022501846 0.0076111069 -17.863931 0 1528600 -17.863931 -17.863931 -0.00068965408 0.0008321974 0.00013753711 -0.0030386967 -17.863931 0 1528636 -17.863931 -17.863931 0.00016962525 0.0003255611 0.00086080008 -0.00067748541 -17.863931 0 Loop time of 1.2653 on 1 procs for 622 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 = -17.8634945575 -17.8639307225 -17.8639307225 Force two-norm initial, final = 0.109109 5.48301e-06 Force max component initial, final = 0.100559 3.65441e-06 Final line search alpha, max atom move = 1 3.65441e-06 Iterations, force evaluations = 622 1243 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1814 | 1.1814 | 1.1814 | 0.0 | 93.37 Neigh | 0.019008 | 0.019008 | 0.019008 | 0.0 | 1.50 Comm | 0.016651 | 0.016651 | 0.016651 | 0.0 | 1.32 Output | 0.00011134 | 0.00011134 | 0.00011134 | 0.0 | 0.01 Modify | 0.0006001 | 0.0006001 | 0.0006001 | 0.0 | 0.05 Other | | 0.04756 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1528636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528636 -17.870309 -17.870309 -8.2541971 6.8596661 -9.4563573 -22.1659 -17.870309 0 1528700 -17.870689 -17.870689 -0.98098053 -1.3598524 -0.66778365 -0.91530554 -17.870689 0 1528800 -17.870697 -17.870697 -0.010109466 -0.0010944419 0.0017311829 -0.03096514 -17.870697 0 1528900 -17.870697 -17.870697 0.0080031571 0.011704449 -0.016906909 0.029211931 -17.870697 0 1529000 -17.870697 -17.870697 -0.0010569369 -0.00075590115 -0.0021628823 -0.00025202727 -17.870697 0 1529100 -17.870697 -17.870697 9.6163517e-05 0.00041941714 -0.00039970484 0.00026877825 -17.870697 0 1529200 -17.870697 -17.870697 8.7900216e-06 2.6402673e-05 -1.8228426e-05 1.8195817e-05 -17.870697 0 1529240 -17.870697 -17.870697 -1.8690249e-08 6.4835065e-09 2.5055465e-07 -3.1310891e-07 -17.870697 0 Loop time of 1.27556 on 1 procs for 604 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 = -17.8703094228 -17.8706972159 -17.8706972159 Force two-norm initial, final = 0.107789 3.40301e-09 Force max component initial, final = 0.0940948 1.32922e-09 Final line search alpha, max atom move = 1 1.32922e-09 Iterations, force evaluations = 604 1205 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1938 | 1.1938 | 1.1938 | 0.0 | 93.59 Neigh | 0.015903 | 0.015903 | 0.015903 | 0.0 | 1.25 Comm | 0.016017 | 0.016017 | 0.016017 | 0.0 | 1.26 Output | 0.00012326 | 0.00012326 | 0.00012326 | 0.0 | 0.01 Modify | 0.00060105 | 0.00060105 | 0.00060105 | 0.0 | 0.05 Other | | 0.04911 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1529240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529240 -17.875478 -17.875478 -5.881628 7.1973395 -9.0521474 -15.790076 -17.875478 0 1529300 -17.875674 -17.875674 0.13722848 0.57201127 -0.78740664 0.62708082 -17.875674 0 1529400 -17.875684 -17.875684 -0.25315318 -0.19835585 -0.51695812 -0.044145585 -17.875684 0 1529500 -17.875685 -17.875685 0.013440404 -0.1375923 0.11603631 0.061877203 -17.875685 0 1529600 -17.875686 -17.875686 0.13810473 0.22196783 0.12915418 0.063192181 -17.875686 0 1529700 -17.875687 -17.875687 -0.018529953 -0.036978399 -0.039302597 0.020691137 -17.875687 0 1529800 -17.875687 -17.875687 -0.0055010842 -0.032188037 0.010697888 0.0049868957 -17.875687 0 1529900 -17.875687 -17.875687 -0.012774147 -0.00071144357 -0.0122706 -0.025340398 -17.875687 0 1530000 -17.875687 -17.875687 -0.0012126494 0.0016597055 -0.0030617885 -0.0022358652 -17.875687 0 1530062 -17.875687 -17.875687 -0.00039316989 -0.00045052052 -0.0003417072 -0.00038728196 -17.875687 0 Loop time of 1.68884 on 1 procs for 822 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 = -17.8754781592 -17.8756865786 -17.8756865786 Force two-norm initial, final = 0.0840706 3.0549e-06 Force max component initial, final = 0.0670114 1.91122e-06 Final line search alpha, max atom move = 1 1.91122e-06 Iterations, force evaluations = 822 1643 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5865 | 1.5865 | 1.5865 | 0.0 | 93.94 Neigh | 0.01514 | 0.01514 | 0.01514 | 0.0 | 0.90 Comm | 0.020831 | 0.020831 | 0.020831 | 0.0 | 1.23 Output | 0.00014377 | 0.00014377 | 0.00014377 | 0.0 | 0.01 Modify | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.05 Other | | 0.06548 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 1530062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530062 -17.87718 -17.87718 -1.6392898 8.9910565 -8.8431228 -5.0658031 -17.87718 0 1530100 -17.877207 -17.877207 -0.33132727 -0.74447165 -0.42722237 0.17771221 -17.877207 0 1530200 -17.877208 -17.877208 -0.0029927095 -0.0034183493 -0.0018405954 -0.0037191837 -17.877208 0 1530300 -17.877208 -17.877208 0.00098221039 0.0005767244 0.00042324551 0.0019466612 -17.877208 0 1530344 -17.877208 -17.877208 -0.00028324133 -0.0005262754 -0.00021618044 -0.00010726816 -17.877208 0 Loop time of 0.591615 on 1 procs for 282 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 = -17.8771797959 -17.8772082085 -17.8772082085 Force two-norm initial, final = 0.057819 2.55598e-06 Force max component initial, final = 0.0381501 2.23245e-06 Final line search alpha, max atom move = 1 2.23245e-06 Iterations, force evaluations = 282 564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55677 | 0.55677 | 0.55677 | 0.0 | 94.11 Neigh | 0.0051854 | 0.0051854 | 0.0051854 | 0.0 | 0.88 Comm | 0.0070727 | 0.0070727 | 0.0070727 | 0.0 | 1.20 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.05 Other | | 0.02225 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 10 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530344 -17.873946 -17.873946 4.6226286 9.5184768 -6.8498137 11.199223 -17.873946 0 1530400 -17.874034 -17.874034 0.12430831 0.12148503 0.11836002 0.13307989 -17.874034 0 1530500 -17.874037 -17.874037 0.034314968 0.057081428 -0.071039163 0.11690264 -17.874037 0 1530600 -17.874037 -17.874037 -0.0018902182 0.010149731 -0.0034946529 -0.012325732 -17.874037 0 1530700 -17.874037 -17.874037 0.00035030849 0.052066231 0.057115043 -0.10813035 -17.874037 0 1530800 -17.874037 -17.874037 0.0032643501 0.00092004381 0.0018857286 0.0069872779 -17.874037 0 1530900 -17.874037 -17.874037 -0.00017504519 -0.00034962264 0.00019790594 -0.00037341888 -17.874037 0 1530956 -17.874037 -17.874037 0.00012259509 0.00047203709 -0.00017570971 7.1457878e-05 -17.874037 0 Loop time of 1.24288 on 1 procs for 612 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 = -17.8739455105 -17.8740372222 -17.8740372222 Force two-norm initial, final = 0.0693425 2.17063e-06 Force max component initial, final = 0.0475172 2.00277e-06 Final line search alpha, max atom move = 1 2.00277e-06 Iterations, force evaluations = 612 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1735 | 1.1735 | 1.1735 | 0.0 | 94.42 Neigh | 0.006757 | 0.006757 | 0.006757 | 0.0 | 0.54 Comm | 0.014593 | 0.014593 | 0.014593 | 0.0 | 1.17 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.01 Modify | 0.00063682 | 0.00063682 | 0.00063682 | 0.0 | 0.05 Other | | 0.04728 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1530956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530956 -17.865529 -17.865529 9.929673 8.4370031 -6.0222792 27.374295 -17.865529 0 1531000 -17.866042 -17.866042 0.842941 0.80743853 0.75014469 0.97123979 -17.866042 0 1531100 -17.866087 -17.866087 0.085702544 0.29263456 0.21942213 -0.25494905 -17.866087 0 1531200 -17.866087 -17.866087 0.036287547 0.019549941 0.0170828 0.0722299 -17.866087 0 1531300 -17.866087 -17.866087 0.0029117498 0.020075971 -0.0097276515 -0.0016130707 -17.866087 0 1531400 -17.866087 -17.866087 -9.2768664e-05 0.00059434616 -3.5527349e-05 -0.0008371248 -17.866087 0 1531500 -17.866087 -17.866087 -9.6501517e-07 9.4739929e-05 -0.00014307999 4.5445018e-05 -17.866087 0 1531600 -17.866087 -17.866087 9.2934437e-08 -2.2406044e-06 3.5187809e-06 -9.9937318e-07 -17.866087 0 1531610 -17.866087 -17.866087 6.8162153e-07 3.2033614e-06 7.4833403e-07 -1.9068308e-06 -17.866087 0 Loop time of 1.33499 on 1 procs for 654 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 = -17.8655293199 -17.8660874421 -17.8660874421 Force two-norm initial, final = 0.126248 1.64707e-08 Force max component initial, final = 0.116162 1.35966e-08 Final line search alpha, max atom move = 1 1.35966e-08 Iterations, force evaluations = 654 1305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2536 | 1.2536 | 1.2536 | 0.0 | 93.90 Neigh | 0.014161 | 0.014161 | 0.014161 | 0.0 | 1.06 Comm | 0.016296 | 0.016296 | 0.016296 | 0.0 | 1.22 Output | 0.00011086 | 0.00011086 | 0.00011086 | 0.0 | 0.01 Modify | 0.00067019 | 0.00067019 | 0.00067019 | 0.0 | 0.05 Other | | 0.05018 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1531610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531610 -17.853393 -17.853393 14.149592 5.6743071 -4.3171922 41.091661 -17.853393 0 1531700 -17.854539 -17.854539 -0.074850989 0.22328076 -0.88951955 0.44168583 -17.854539 0 1531800 -17.854559 -17.854559 0.011552677 0.31977208 -0.019255506 -0.26585855 -17.854559 0 1531900 -17.854561 -17.854561 -0.12626086 -0.30555607 -0.099033231 0.02580672 -17.854561 0 1532000 -17.854561 -17.854561 8.4224236e-05 -0.0012610242 -0.00033701467 0.0018507116 -17.854561 0 1532086 -17.854561 -17.854561 -7.6902221e-05 -9.4426298e-05 -4.4610726e-05 -9.1669638e-05 -17.854561 0 Loop time of 1.00059 on 1 procs for 476 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8533933999 -17.8545613385 -17.8545613385 Force two-norm initial, final = 0.18032 7.74892e-07 Force max component initial, final = 0.174425 4.01004e-07 Final line search alpha, max atom move = 0.5 2.00502e-07 Iterations, force evaluations = 476 951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92002 | 0.92002 | 0.92002 | 0.0 | 91.95 Neigh | 0.029279 | 0.029279 | 0.029279 | 0.0 | 2.93 Comm | 0.013475 | 0.013475 | 0.013475 | 0.0 | 1.35 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.05 Other | | 0.03727 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 69 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 : 1532086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532086 -17.839377 -17.839377 17.562084 3.4953458 -2.4530335 51.643941 -17.839377 0 1532100 -17.840759 -17.840759 1.2365808 1.3000061 1.1837993 1.225937 -17.840759 0 1532200 -17.841077 -17.841077 0.64488098 -0.2716243 0.63058907 1.5756782 -17.841077 0 1532300 -17.841082 -17.841082 0.14936697 0.041942441 -0.027823842 0.43398231 -17.841082 0 1532400 -17.841085 -17.841085 -0.23736835 -0.51174462 -0.044028794 -0.15633165 -17.841085 0 1532500 -17.841086 -17.841086 0.055959569 0.12278351 0.027286739 0.017808456 -17.841086 0 1532600 -17.841087 -17.841087 -0.054861835 -0.086572547 0.041778574 -0.11979153 -17.841087 0 1532700 -17.841087 -17.841087 -0.095497063 -0.086465239 -0.14095615 -0.059069794 -17.841087 0 1532800 -17.841087 -17.841087 -3.1228951e-07 0.014275554 -0.0081297301 -0.0061467605 -17.841087 0 1532900 -17.841087 -17.841087 4.1318076e-05 0.0016619274 -0.00010602958 -0.0014319436 -17.841087 0 1533000 -17.841087 -17.841087 0.00033235732 0.00069419166 0.00067296987 -0.00037008956 -17.841087 0 1533100 -17.841087 -17.841087 0.00060833966 -0.00032160955 0.0013975979 0.00074903065 -17.841087 0 1533165 -17.841087 -17.841087 7.015098e-05 6.4833025e-05 4.6138688e-05 9.9481227e-05 -17.841087 0 Loop time of 2.19012 on 1 procs for 1079 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 = -17.8393765403 -17.8410868748 -17.8410868748 Force two-norm initial, final = 0.22398 6.10503e-07 Force max component initial, final = 0.219306 4.22408e-07 Final line search alpha, max atom move = 1 4.22408e-07 Iterations, force evaluations = 1079 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0537 | 2.0537 | 2.0537 | 0.0 | 93.77 Neigh | 0.025296 | 0.025296 | 0.025296 | 0.0 | 1.16 Comm | 0.027045 | 0.027045 | 0.027045 | 0.0 | 1.23 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.01 Modify | 0.0010509 | 0.0010509 | 0.0010509 | 0.0 | 0.05 Other | | 0.08284 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 61 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 : 1533165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533165 -17.825314 -17.825314 18.838337 2.0872117 -1.0960015 55.523801 -17.825314 0 1533200 -17.827059 -17.827059 0.34145037 0.46831182 0.6460808 -0.090041503 -17.827059 0 1533300 -17.827225 -17.827225 0.079758268 0.091710364 0.066263478 0.081300963 -17.827225 0 1533400 -17.827227 -17.827227 0.012778929 0.0097929839 0.010925279 0.017618523 -17.827227 0 1533500 -17.827227 -17.827227 0.0017901921 0.00074688686 0.00094383801 0.0036798513 -17.827227 0 1533594 -17.827227 -17.827227 1.725686e-05 -3.782191e-06 2.2349271e-05 3.32035e-05 -17.827227 0 Loop time of 0.875045 on 1 procs for 429 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8253135424 -17.8272271816 -17.8272271816 Force two-norm initial, final = 0.240216 6.24387e-07 Force max component initial, final = 0.235907 1.70755e-07 Final line search alpha, max atom move = 0.5 8.53777e-08 Iterations, force evaluations = 429 856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8083 | 0.8083 | 0.8083 | 0.0 | 92.37 Neigh | 0.02196 | 0.02196 | 0.02196 | 0.0 | 2.51 Comm | 0.011587 | 0.011587 | 0.011587 | 0.0 | 1.32 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.05 Other | | 0.03268 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 52 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1533594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533594 -17.812203 -17.812203 18.189442 0.22193773 -0.31133673 54.657724 -17.812203 0 1533600 -17.81344 -17.81344 -5.975954 -15.586981 -17.167076 14.826195 -17.81344 0 1533700 -17.814004 -17.814004 -0.65278739 0.12988293 -1.8128849 -0.27536026 -17.814004 0 1533800 -17.814021 -17.814021 -0.17987428 -0.25569407 -0.094367172 -0.1895616 -17.814021 0 1533900 -17.814021 -17.814021 0.031165341 0.0091319945 0.014735224 0.069628805 -17.814021 0 1534000 -17.814021 -17.814021 -0.0085464578 -0.014316567 0.0011814553 -0.012504262 -17.814021 0 1534100 -17.814021 -17.814021 -0.00068173551 -0.0011194278 -0.000727502 -0.00019827676 -17.814021 0 1534149 -17.814021 -17.814021 4.7877038e-05 0.00010398261 0.0003999055 -0.000360257 -17.814021 0 Loop time of 1.22337 on 1 procs for 555 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8122027236 -17.814021162 -17.814021162 Force two-norm initial, final = 0.236273 4.41768e-06 Force max component initial, final = 0.232364 1.70102e-06 Final line search alpha, max atom move = 1 1.70102e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1258 | 1.1258 | 1.1258 | 0.0 | 92.03 Neigh | 0.033248 | 0.033248 | 0.033248 | 0.0 | 2.72 Comm | 0.016629 | 0.016629 | 0.016629 | 0.0 | 1.36 Output | 0.00010729 | 0.00010729 | 0.00010729 | 0.0 | 0.01 Modify | 0.00061631 | 0.00061631 | 0.00061631 | 0.0 | 0.05 Other | | 0.04692 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 80 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1534149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534149 -17.800593 -17.800593 16.565669 -0.90391001 -0.10467688 50.705594 -17.800593 0 1534200 -17.802075 -17.802075 0.56996669 2.5073928 -3.1537911 2.3562984 -17.802075 0 1534300 -17.802145 -17.802145 -0.20473203 -0.051658061 -0.28905004 -0.27348799 -17.802145 0 1534400 -17.802145 -17.802145 0.02405266 0.036704434 0.060416846 -0.0249633 -17.802145 0 1534500 -17.802145 -17.802145 -0.010905771 -0.019048661 -0.021288097 0.0076194441 -17.802145 0 1534600 -17.802145 -17.802145 -0.0067304956 -0.01053693 -0.0043150602 -0.0053394965 -17.802145 0 1534700 -17.802145 -17.802145 -0.001111904 -0.0024579283 -0.0016955173 0.00081773343 -17.802145 0 1534736 -17.802145 -17.802145 -4.0257981e-05 -5.8548495e-06 -0.00011889529 3.9762008e-06 -17.802145 0 Loop time of 1.25274 on 1 procs for 587 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 = -17.8005932594 -17.8021454418 -17.8021454418 Force two-norm initial, final = 0.219239 5.69656e-07 Force max component initial, final = 0.215693 5.06013e-07 Final line search alpha, max atom move = 1 5.06013e-07 Iterations, force evaluations = 587 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1615 | 1.1615 | 1.1615 | 0.0 | 92.72 Neigh | 0.026249 | 0.026249 | 0.026249 | 0.0 | 2.10 Comm | 0.016452 | 0.016452 | 0.016452 | 0.0 | 1.31 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.0005939 | 0.0005939 | 0.0005939 | 0.0 | 0.05 Other | | 0.04785 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 62 Dangerous builds = 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 : 1534736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534736 -17.790492 -17.790492 14.599627 -1.8667723 0.2917762 45.373876 -17.790492 0 1534800 -17.791698 -17.791698 -0.040808773 0.50141579 0.70413544 -1.3279776 -17.791698 0 1534900 -17.791734 -17.791734 -0.20625608 -0.18403501 -0.48378955 0.049056328 -17.791734 0 1535000 -17.791735 -17.791735 0.00083321341 0.0087351825 -0.0060707351 -0.00016480713 -17.791735 0 1535100 -17.791735 -17.791735 0.011190089 -0.00056461951 -0.010620663 0.04475555 -17.791735 0 1535200 -17.791735 -17.791735 0.0030357567 -0.033737725 0.0031569654 0.03968803 -17.791735 0 1535300 -17.791735 -17.791735 -0.00022560754 -0.024013565 0.0046967067 0.018640035 -17.791735 0 1535400 -17.791735 -17.791735 -0.0013571488 -0.0073715047 -0.0038243974 0.0071244555 -17.791735 0 1535472 -17.791735 -17.791735 -0.00065997771 -0.0014676151 -0.0005700196 5.7701586e-05 -17.791735 0 Loop time of 1.51582 on 1 procs for 736 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 = -17.7904922838 -17.7917346535 -17.7917346535 Force two-norm initial, final = 0.196336 7.21122e-06 Force max component initial, final = 0.19312 6.2501e-06 Final line search alpha, max atom move = 1 6.2501e-06 Iterations, force evaluations = 736 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4167 | 1.4167 | 1.4167 | 0.0 | 93.46 Neigh | 0.020793 | 0.020793 | 0.020793 | 0.0 | 1.37 Comm | 0.019135 | 0.019135 | 0.019135 | 0.0 | 1.26 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00070763 | 0.00070763 | 0.00070763 | 0.0 | 0.05 Other | | 0.05835 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 50 Dangerous builds = 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 : 1535472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535472 -17.781902 -17.781902 11.741631 -2.8929127 -0.074757774 38.192563 -17.781902 0 1535500 -17.782749 -17.782749 2.4011037 10.239337 0.43229908 -3.4683245 -17.782749 0 1535600 -17.782823 -17.782823 0.21835625 0.77345647 0.43754673 -0.55593447 -17.782823 0 1535700 -17.782827 -17.782827 -0.033842047 0.051017038 -0.026753384 -0.1257898 -17.782827 0 1535800 -17.782828 -17.782828 -0.1550392 -0.17133158 -0.19754058 -0.096245425 -17.782828 0 1535900 -17.782828 -17.782828 -0.085733965 -0.010806462 -0.13100976 -0.11538567 -17.782828 0 1536000 -17.782829 -17.782829 0.01911717 -0.05230226 0.00010366619 0.1095501 -17.782829 0 1536100 -17.782829 -17.782829 0.0073529368 0.032884891 -0.030542996 0.019716915 -17.782829 0 1536200 -17.782829 -17.782829 0.00091225368 0.004437372 0.0020289815 -0.0037295924 -17.782829 0 1536300 -17.782829 -17.782829 0.00012968883 0.00029176653 9.3710306e-05 3.5896577e-06 -17.782829 0 1536370 -17.782829 -17.782829 4.3022896e-05 0.00012707926 -4.366927e-05 4.5658701e-05 -17.782829 0 Loop time of 1.83624 on 1 procs for 898 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7819017545 -17.7828288638 -17.7828288638 Force two-norm initial, final = 0.165707 8.29392e-07 Force max component initial, final = 0.162638 5.41426e-07 Final line search alpha, max atom move = 1 5.41426e-07 Iterations, force evaluations = 898 1795 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.718 | 1.718 | 1.718 | 0.0 | 93.56 Neigh | 0.024951 | 0.024951 | 0.024951 | 0.0 | 1.36 Comm | 0.022821 | 0.022821 | 0.022821 | 0.0 | 1.24 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00098896 | 0.00098896 | 0.00098896 | 0.0 | 0.05 Other | | 0.06935 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1536370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536370 -17.774802 -17.774802 9.6135479 -2.9069791 -0.088066577 31.835689 -17.774802 0 1536400 -17.775392 -17.775392 0.10995618 -0.45682847 0.35042549 0.43627153 -17.775392 0 1536500 -17.775442 -17.775442 0.013018617 0.0093592278 0.0096212078 0.020075417 -17.775442 0 1536600 -17.775443 -17.775443 0.016222093 0.014492835 0.015116127 0.019057316 -17.775443 0 1536700 -17.775443 -17.775443 0.0087414952 0.023251636 0.0039284494 -0.00095559969 -17.775443 0 1536800 -17.775443 -17.775443 6.2700806e-05 -0.0015165285 0.0019684826 -0.00026385169 -17.775443 0 1536860 -17.775443 -17.775443 -2.2682691e-05 -6.9137793e-05 0.00021448292 -0.0002133932 -17.775443 0 Loop time of 1.02313 on 1 procs for 490 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 = -17.7748020225 -17.7754433998 -17.7754433998 Force two-norm initial, final = 0.138335 1.62078e-06 Force max component initial, final = 0.13563 9.14063e-07 Final line search alpha, max atom move = 1 9.14063e-07 Iterations, force evaluations = 490 978 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95654 | 0.95654 | 0.95654 | 0.0 | 93.49 Neigh | 0.014671 | 0.014671 | 0.014671 | 0.0 | 1.43 Comm | 0.01262 | 0.01262 | 0.01262 | 0.0 | 1.23 Output | 8.8692e-05 | 8.8692e-05 | 8.8692e-05 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.05 Other | | 0.03872 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1536860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536860 -17.769069 -17.769069 8.3402275 -2.0469619 0.30975548 26.757889 -17.769069 0 1536900 -17.769474 -17.769474 -0.58202042 -0.8820097 -0.86462859 0.00057701853 -17.769474 0 1537000 -17.769512 -17.769512 -0.002888968 0.0097428341 -0.029862463 0.011452725 -17.769512 0 1537100 -17.769512 -17.769512 -0.038623416 -0.059025538 0.061144394 -0.1179891 -17.769512 0 1537200 -17.769512 -17.769512 -2.9722546e-05 -0.0014307101 0.00027645832 0.0010650841 -17.769512 0 1537300 -17.769512 -17.769512 1.2174578e-05 1.845884e-06 2.0600488e-05 1.4077363e-05 -17.769512 0 1537400 -17.769512 -17.769512 1.4164122e-08 5.4919469e-09 2.4430008e-08 1.2570412e-08 -17.769512 0 1537420 -17.769512 -17.769512 2.17549e-07 1.7289307e-07 2.9954583e-07 1.8020809e-07 -17.769512 0 Loop time of 1.18681 on 1 procs for 560 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 = -17.7690686597 -17.76951189 -17.76951189 Force two-norm initial, final = 0.116061 1.69227e-09 Force max component initial, final = 0.114038 1.27699e-09 Final line search alpha, max atom move = 1 1.27699e-09 Iterations, force evaluations = 560 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1109 | 1.1109 | 1.1109 | 0.0 | 93.61 Neigh | 0.015045 | 0.015045 | 0.015045 | 0.0 | 1.27 Comm | 0.015319 | 0.015319 | 0.015319 | 0.0 | 1.29 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.05 Other | | 0.04484 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 36 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1537420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537420 -17.764679 -17.764679 6.3919085 -1.7112027 0.24711095 20.639817 -17.764679 0 1537500 -17.764945 -17.764945 0.056525776 0.10737165 0.033289646 0.028916032 -17.764945 0 1537600 -17.764946 -17.764946 -0.00150033 -0.057353019 0.036642636 0.016209393 -17.764946 0 1537700 -17.764946 -17.764946 -0.033503482 -0.022854454 -0.02497971 -0.052676282 -17.764946 0 1537800 -17.764946 -17.764946 0.017829188 -0.084586442 0.095589026 0.04248498 -17.764946 0 1537900 -17.764946 -17.764946 0.013476515 0.03737873 0.006840923 -0.0037901091 -17.764946 0 1538000 -17.764946 -17.764946 0.00091946458 0.0026652605 -0.003335673 0.0034288062 -17.764946 0 1538017 -17.764946 -17.764946 -0.00065045066 0.00020164851 -0.00090683603 -0.0012461644 -17.764946 0 Loop time of 1.24361 on 1 procs for 597 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 = -17.7646789525 -17.7649463839 -17.7649463839 Force two-norm initial, final = 0.0895779 6.66825e-06 Force max component initial, final = 0.0879925 5.31272e-06 Final line search alpha, max atom move = 1 5.31272e-06 Iterations, force evaluations = 597 1193 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1689 | 1.1689 | 1.1689 | 0.0 | 93.99 Neigh | 0.010833 | 0.010833 | 0.010833 | 0.0 | 0.87 Comm | 0.015584 | 0.015584 | 0.015584 | 0.0 | 1.25 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.05 Other | | 0.04754 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1538017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538017 -17.761544 -17.761544 4.540508 -1.2828922 0.17335422 14.731062 -17.761544 0 1538100 -17.76168 -17.76168 -0.1085808 -0.39272981 0.3910658 -0.32407838 -17.76168 0 1538200 -17.761682 -17.761682 -0.035600037 0.11592623 -0.019629884 -0.20309646 -17.761682 0 1538300 -17.761682 -17.761682 -0.014659103 -0.024259934 -0.032965108 0.013247732 -17.761682 0 1538400 -17.761682 -17.761682 -0.011034235 -0.014348581 -0.010834229 -0.0079198957 -17.761682 0 1538480 -17.761682 -17.761682 2.3872867e-05 -4.0658876e-05 -0.00010592755 0.00021820503 -17.761682 0 Loop time of 0.946855 on 1 procs for 463 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 = -17.7615439995 -17.761682372 -17.761682372 Force two-norm initial, final = 0.0639609 2.91485e-06 Force max component initial, final = 0.0628181 9.30501e-07 Final line search alpha, max atom move = 1 9.30501e-07 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88799 | 0.88799 | 0.88799 | 0.0 | 93.78 Neigh | 0.010329 | 0.010329 | 0.010329 | 0.0 | 1.09 Comm | 0.011521 | 0.011521 | 0.011521 | 0.0 | 1.22 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00045633 | 0.00045633 | 0.00045633 | 0.0 | 0.05 Other | | 0.03649 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1538480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538480 -17.759616 -17.759616 2.7782176 -0.80257768 0.097298525 9.0399319 -17.759616 0 1538500 -17.759662 -17.759662 -0.086140478 -0.11866285 0.024376595 -0.16413518 -17.759662 0 1538600 -17.759669 -17.759669 0.020330489 -0.02771711 0.11443823 -0.025729654 -17.759669 0 1538700 -17.759669 -17.759669 -4.3299365e-05 0.0013086358 -0.0031466875 0.0017081537 -17.759669 0 1538800 -17.759669 -17.759669 0.00011621908 0.00029829671 0.001757938 -0.0017075775 -17.759669 0 1538813 -17.759669 -17.759669 5.010934e-05 6.8051133e-05 9.4514876e-05 -1.2237989e-05 -17.759669 0 Loop time of 0.708509 on 1 procs for 333 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 = -17.7596159354 -17.7596688627 -17.7596688627 Force two-norm initial, final = 0.0392581 7.64745e-07 Force max component initial, final = 0.0385564 4.0316e-07 Final line search alpha, max atom move = 1 4.0316e-07 Iterations, force evaluations = 333 665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66648 | 0.66648 | 0.66648 | 0.0 | 94.07 Neigh | 0.0052497 | 0.0052497 | 0.0052497 | 0.0 | 0.74 Comm | 0.0086491 | 0.0086491 | 0.0086491 | 0.0 | 1.22 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.05 Other | | 0.02769 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1538813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538813 -17.758864 -17.758864 1.087856 -0.30035505 0.019987438 3.5439357 -17.758864 0 1538900 -17.758873 -17.758873 -0.0022952411 -0.0051485621 0.0014322369 -0.0031693982 -17.758873 0 1539000 -17.758873 -17.758873 -0.011849183 -0.010196678 -0.012533935 -0.012816937 -17.758873 0 1539079 -17.758873 -17.758873 0.00023202555 -0.00040735246 -8.120793e-05 0.001184637 -17.758873 0 Loop time of 0.542713 on 1 procs for 266 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 = -17.7588642984 -17.7588725839 -17.7588725839 Force two-norm initial, final = 0.0153854 5.92992e-06 Force max component initial, final = 0.0151171 5.05321e-06 Final line search alpha, max atom move = 1 5.05321e-06 Iterations, force evaluations = 266 532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51247 | 0.51247 | 0.51247 | 0.0 | 94.43 Neigh | 0.002125 | 0.002125 | 0.002125 | 0.0 | 0.39 Comm | 0.0066071 | 0.0066071 | 0.0066071 | 0.0 | 1.22 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.05 Other | | 0.0212 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539079 -17.759278 -17.759278 -0.54728966 0.19801491 -0.056622198 -1.7832617 -17.759278 0 1539100 -17.759279 -17.759279 0.14326572 0.059871053 0.25446638 0.11545972 -17.759279 0 1539200 -17.75928 -17.75928 0.030756616 0.078556027 -0.019146236 0.032860056 -17.75928 0 1539300 -17.75928 -17.75928 -0.039426341 -0.022083411 -0.06573812 -0.030457493 -17.75928 0 1539400 -17.75928 -17.75928 -0.005448774 -0.037298828 0.014814351 0.0061381555 -17.75928 0 1539500 -17.75928 -17.75928 -7.4049789e-05 -0.0053021747 0.0010939824 0.0039860429 -17.75928 0 1539571 -17.75928 -17.75928 0.00041651434 0.0015362082 0.00033605229 -0.00062271749 -17.75928 0 Loop time of 1.00483 on 1 procs for 492 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 = -17.7592777302 -17.7592798711 -17.7592798711 Force two-norm initial, final = 0.00776456 7.48217e-06 Force max component initial, final = 0.00760705 6.553e-06 Final line search alpha, max atom move = 1 6.553e-06 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95243 | 0.95243 | 0.95243 | 0.0 | 94.79 Neigh | 0.00070119 | 0.00070119 | 0.00070119 | 0.0 | 0.07 Comm | 0.011804 | 0.011804 | 0.011804 | 0.0 | 1.17 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.01 Modify | 0.0005362 | 0.0005362 | 0.0005362 | 0.0 | 0.05 Other | | 0.03926 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539571 -17.760864 -17.760864 -2.1447259 0.67395227 -0.13044027 -6.9776897 -17.760864 0 1539600 -17.760895 -17.760895 -0.049298747 -0.075175989 -0.014139527 -0.058580726 -17.760895 0 1539700 -17.760897 -17.760897 0.029488677 0.024400563 0.023339277 0.040726189 -17.760897 0 1539800 -17.760897 -17.760897 -0.0075003004 0.0029194568 0.0050744304 -0.030494789 -17.760897 0 1539900 -17.760897 -17.760897 -0.00026350947 -0.00062772388 -0.00080679622 0.00064399169 -17.760897 0 Loop time of 0.67949 on 1 procs for 329 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 = -17.7608639476 -17.7608972712 -17.7608972712 Force two-norm initial, final = 0.0303282 5.15794e-06 Force max component initial, final = 0.0297648 3.44127e-06 Final line search alpha, max atom move = 1 3.44127e-06 Iterations, force evaluations = 329 657 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64111 | 0.64111 | 0.64111 | 0.0 | 94.35 Neigh | 0.0039146 | 0.0039146 | 0.0039146 | 0.0 | 0.58 Comm | 0.0084183 | 0.0084183 | 0.0084183 | 0.0 | 1.24 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.05 Other | | 0.02565 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539900 -17.76365 -17.76365 -3.7214974 1.1004685 -0.20233643 -12.062624 -17.76365 0 1540000 -17.763751 -17.763751 0.017276597 0.072616178 -0.26091691 0.24013052 -17.763751 0 1540100 -17.763751 -17.763751 -0.045460253 -0.041801985 -0.12304957 0.0284708 -17.763751 0 1540200 -17.763751 -17.763751 -0.0017370513 -0.0041427624 0.0047189167 -0.0057873083 -17.763751 0 1540300 -17.763751 -17.763751 9.0597128e-05 0.00040494069 0.0030503739 -0.0031835232 -17.763751 0 1540400 -17.763751 -17.763751 3.0273556e-05 0.00043508314 -0.00060228824 0.00025802577 -17.763751 0 1540500 -17.763751 -17.763751 -3.5142201e-06 -1.9572208e-05 1.2300018e-05 -3.2704706e-06 -17.763751 0 1540565 -17.763751 -17.763751 2.6000337e-06 2.8226666e-06 6.0565895e-06 -1.0791551e-06 -17.763751 0 Loop time of 1.35754 on 1 procs for 665 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 = -17.763649708 -17.7637512233 -17.7637512233 Force two-norm initial, final = 0.0524011 3.31991e-08 Force max component initial, final = 0.0514508 2.58294e-08 Final line search alpha, max atom move = 1 2.58294e-08 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2789 | 1.2789 | 1.2789 | 0.0 | 94.21 Neigh | 0.0092299 | 0.0092299 | 0.0092299 | 0.0 | 0.68 Comm | 0.017183 | 0.017183 | 0.017183 | 0.0 | 1.27 Output | 0.0001092 | 0.0001092 | 0.0001092 | 0.0 | 0.01 Modify | 0.0006597 | 0.0006597 | 0.0006597 | 0.0 | 0.05 Other | | 0.05144 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15544 ave 15544 max 15544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15544 Ave neighs/atom = 134 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 : 1540565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540565 -17.767679 -17.767679 -5.2891996 1.4629311 -0.26654645 -17.063984 -17.767679 0 1540600 -17.76787 -17.76787 0.90548166 0.02203752 0.97927246 1.715135 -17.76787 0 1540700 -17.767885 -17.767885 -0.16770824 0.19374255 -0.35456963 -0.34229764 -17.767885 0 1540800 -17.767885 -17.767885 -0.074070618 0.0019712793 -0.18751185 -0.03667128 -17.767885 0 1540900 -17.767886 -17.767886 -0.042507374 0.026825981 -0.062262818 -0.092085286 -17.767886 0 1541000 -17.767887 -17.767887 -0.0035654098 -0.02808575 0.012051817 0.0053377035 -17.767887 0 1541100 -17.767887 -17.767887 -0.0027928828 -0.006545268 -0.01207378 0.0102404 -17.767887 0 1541200 -17.767887 -17.767887 -0.0010234677 0.0026616174 -0.0045352319 -0.0011967888 -17.767887 0 1541300 -17.767887 -17.767887 5.15994e-05 0.00012331007 0.00022749296 -0.00019600483 -17.767887 0 1541348 -17.767887 -17.767887 3.3852425e-05 1.6624263e-05 4.2676141e-05 4.2256871e-05 -17.767887 0 Loop time of 1.65839 on 1 procs for 783 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7676793341 -17.7678866398 -17.7678866398 Force two-norm initial, final = 0.0740875 3.2334e-07 Force max component initial, final = 0.0727713 1.81959e-07 Final line search alpha, max atom move = 0.5 9.09796e-08 Iterations, force evaluations = 783 1565 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5613 | 1.5613 | 1.5613 | 0.0 | 94.15 Neigh | 0.012503 | 0.012503 | 0.012503 | 0.0 | 0.75 Comm | 0.021001 | 0.021001 | 0.021001 | 0.0 | 1.27 Output | 0.0001483 | 0.0001483 | 0.0001483 | 0.0 | 0.01 Modify | 0.00082326 | 0.00082326 | 0.00082326 | 0.0 | 0.05 Other | | 0.06258 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1541348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541348 -17.773012 -17.773012 -6.8580696 1.7333324 -0.3216035 -21.985938 -17.773012 0 1541400 -17.773347 -17.773347 -0.12937413 -0.20302388 0.031534121 -0.21663262 -17.773347 0 1541500 -17.773354 -17.773354 -0.27051346 -0.40983175 -0.055117558 -0.34659107 -17.773354 0 1541600 -17.773363 -17.773363 -0.060293968 -0.0032751639 -0.082849607 -0.094757133 -17.773363 0 1541700 -17.773364 -17.773364 0.0010954296 0.0097786036 -0.004578206 -0.0019141087 -17.773364 0 1541800 -17.773364 -17.773364 0.0018981455 0.0052938945 -0.0014113484 0.0018118905 -17.773364 0 1541900 -17.773364 -17.773364 -6.4618012e-05 5.5351022e-05 -0.0001413628 -0.00010784226 -17.773364 0 1541902 -17.773364 -17.773364 1.0757535e-05 -0.00036632702 0.00029849772 0.0001001019 -17.773364 0 Loop time of 1.14118 on 1 procs for 554 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 = -17.7730121223 -17.7733635906 -17.7733635906 Force two-norm initial, final = 0.0953969 2.15632e-06 Force max component initial, final = 0.0937398 1.56137e-06 Final line search alpha, max atom move = 1 1.56137e-06 Iterations, force evaluations = 554 1107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0727 | 1.0727 | 1.0727 | 0.0 | 94.00 Neigh | 0.010206 | 0.010206 | 0.010206 | 0.0 | 0.89 Comm | 0.01443 | 0.01443 | 0.01443 | 0.0 | 1.26 Output | 0.00010681 | 0.00010681 | 0.00010681 | 0.0 | 0.01 Modify | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.05 Other | | 0.0432 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1541902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1541902 -17.779756 -17.779756 -7.6992214 2.8444541 -0.23087015 -25.711248 -17.779756 0 1542000 -17.780262 -17.780262 -0.094648896 0.10946641 -0.24282418 -0.15058892 -17.780262 0 1542100 -17.780266 -17.780266 0.048617405 0.057958298 0.12710127 -0.039207353 -17.780266 0 1542200 -17.780267 -17.780267 0.32224559 0.10662174 0.51474807 0.34536695 -17.780267 0 1542300 -17.780267 -17.780267 -0.00067776961 -0.0012600372 -0.0014704058 0.00069713418 -17.780267 0 1542400 -17.780267 -17.780267 -0.00044828436 0.0024207496 -0.0018822579 -0.0018833448 -17.780267 0 1542500 -17.780267 -17.780267 -0.00012579411 -8.9147829e-05 -0.00013869089 -0.00014954361 -17.780267 0 1542600 -17.780267 -17.780267 -0.00026445045 -0.00038699907 -0.00022430651 -0.00018204577 -17.780267 0 1542608 -17.780267 -17.780267 3.138654e-08 3.2540046e-07 -5.1424823e-08 -1.7981601e-07 -17.780267 0 Loop time of 1.4612 on 1 procs for 706 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7797555638 -17.7802670485 -17.7802670485 Force two-norm initial, final = 0.111969 2.20712e-07 Force max component initial, final = 0.10959 5.88555e-08 Final line search alpha, max atom move = 0.5 2.94278e-08 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3644 | 1.3644 | 1.3644 | 0.0 | 93.37 Neigh | 0.021095 | 0.021095 | 0.021095 | 0.0 | 1.44 Comm | 0.019497 | 0.019497 | 0.019497 | 0.0 | 1.33 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.05 Other | | 0.05544 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542608 -17.787935 -17.787935 -10.002407 1.8327512 -0.37459536 -31.465376 -17.787935 0 1542700 -17.788674 -17.788674 0.13232331 0.60056346 -1.4395836 1.2359901 -17.788674 0 1542800 -17.788688 -17.788688 -0.023241856 -0.083721169 0.015710714 -0.0017151135 -17.788688 0 1542900 -17.788688 -17.788688 -0.022570733 -0.00055933401 -0.049093153 -0.018059713 -17.788688 0 1543000 -17.788688 -17.788688 -0.0061124782 -0.0033380594 -0.0099879865 -0.0050113889 -17.788688 0 1543040 -17.788688 -17.788688 -0.00035009949 -0.00038871235 1.9387859e-05 -0.00068097398 -17.788688 0 Loop time of 0.968849 on 1 procs for 432 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 = -17.7879353731 -17.7886882708 -17.7886882708 Force two-norm initial, final = 0.136307 3.58225e-06 Force max component initial, final = 0.13407 2.90156e-06 Final line search alpha, max atom move = 1 2.90156e-06 Iterations, force evaluations = 432 861 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89673 | 0.89673 | 0.89673 | 0.0 | 92.56 Neigh | 0.022267 | 0.022267 | 0.022267 | 0.0 | 2.30 Comm | 0.012671 | 0.012671 | 0.012671 | 0.0 | 1.31 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.05 Other | | 0.03663 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 50 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543040 -17.797626 -17.797626 -10.775425 2.6835896 -0.27058855 -34.739275 -17.797626 0 1543100 -17.798571 -17.798571 -0.10680574 -0.1808258 -0.05616711 -0.083424313 -17.798571 0 1543200 -17.79861 -17.79861 0.0077437237 0.0093876163 -0.006358552 0.020202107 -17.79861 0 1543300 -17.79861 -17.79861 0.038791132 0.070680134 0.062500346 -0.016807083 -17.79861 0 1543400 -17.79861 -17.79861 0.007964518 0.01791378 0.0012218108 0.0047579629 -17.79861 0 1543500 -17.79861 -17.79861 0.00036915733 0.00067451063 -0.001317958 0.0017509194 -17.79861 0 1543600 -17.79861 -17.79861 8.8273438e-05 7.4292704e-05 0.00011007063 8.0456984e-05 -17.79861 0 1543700 -17.79861 -17.79861 5.4136907e-07 1.1476749e-06 1.1247786e-06 -6.4834627e-07 -17.79861 0 1543704 -17.79861 -17.79861 5.1313491e-07 2.494977e-07 -5.9470849e-07 1.8846155e-06 -17.79861 0 Loop time of 1.38811 on 1 procs for 664 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 = -17.7976264462 -17.7986100808 -17.7986100808 Force two-norm initial, final = 0.150761 2.59172e-08 Force max component initial, final = 0.147955 8.02673e-09 Final line search alpha, max atom move = 1 8.02673e-09 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2932 | 1.2932 | 1.2932 | 0.0 | 93.16 Neigh | 0.022082 | 0.022082 | 0.022082 | 0.0 | 1.59 Comm | 0.018126 | 0.018126 | 0.018126 | 0.0 | 1.31 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00065446 | 0.00065446 | 0.00065446 | 0.0 | 0.05 Other | | 0.05389 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1543704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543704 -17.808894 -17.808894 -12.614036 1.7998784 0.012647702 -39.654634 -17.808894 0 1543800 -17.810123 -17.810123 0.21965329 0.212844 0.1996238 0.24649207 -17.810123 0 1543900 -17.810145 -17.810145 -0.06854415 -0.070062385 -0.068545872 -0.067024194 -17.810145 0 1544000 -17.810145 -17.810145 -0.012697511 0.090860546 -0.077976915 -0.050976163 -17.810145 0 1544100 -17.810145 -17.810145 -0.036995871 -0.046301684 -0.047681862 -0.017004066 -17.810145 0 1544200 -17.810145 -17.810145 -0.0030458427 -0.0036543056 -0.0030422757 -0.0024409469 -17.810145 0 1544300 -17.810145 -17.810145 -0.00033858362 -0.00036715254 -0.0002812037 -0.00036739461 -17.810145 0 1544400 -17.810145 -17.810145 -0.00013313046 -0.00011363158 -6.604864e-05 -0.00021971117 -17.810145 0 1544411 -17.810145 -17.810145 3.1712011e-05 3.0502921e-05 3.1523438e-05 3.3109675e-05 -17.810145 0 Loop time of 1.45205 on 1 procs for 707 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8088938386 -17.8101449133 -17.8101449133 Force two-norm initial, final = 0.171615 4.68007e-07 Force max component initial, final = 0.168807 1.40951e-07 Final line search alpha, max atom move = 0.5 7.04753e-08 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3431 | 1.3431 | 1.3431 | 0.0 | 92.50 Neigh | 0.03325 | 0.03325 | 0.03325 | 0.0 | 2.29 Comm | 0.019466 | 0.019466 | 0.019466 | 0.0 | 1.34 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.05 Other | | 0.05545 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1544411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544411 -17.821605 -17.821605 -15.320463 -1.8439835 -0.099310394 -44.018096 -17.821605 0 1544500 -17.823086 -17.823086 -0.46450749 0.064206548 -0.83241744 -0.62531156 -17.823086 0 1544600 -17.823143 -17.823143 0.024306634 0.02100824 0.017473005 0.034438658 -17.823143 0 1544700 -17.823143 -17.823143 0.04431286 0.046270331 0.10067737 -0.014009122 -17.823143 0 1544800 -17.823143 -17.823143 0.0003827858 0.0014737867 0.0031904684 -0.0035158977 -17.823143 0 1544830 -17.823143 -17.823143 0.00022574937 0.00024271908 0.00027475851 0.00015977051 -17.823143 0 Loop time of 0.910161 on 1 procs for 419 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 = -17.8216053964 -17.8231428994 -17.8231428994 Force two-norm initial, final = 0.190343 1.75365e-06 Force max component initial, final = 0.187282 1.16835e-06 Final line search alpha, max atom move = 1 1.16835e-06 Iterations, force evaluations = 419 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83542 | 0.83542 | 0.83542 | 0.0 | 91.79 Neigh | 0.027815 | 0.027815 | 0.027815 | 0.0 | 3.06 Comm | 0.012325 | 0.012325 | 0.012325 | 0.0 | 1.35 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.05 Other | | 0.03409 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 66 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544830 -17.835468 -17.835468 -15.356418 -2.0854227 0.50819967 -44.492031 -17.835468 0 1544900 -17.837067 -17.837067 2.7863107 5.4565157 0.99973802 1.9026785 -17.837067 0 1545000 -17.837102 -17.837102 0.065904894 0.081886769 0.053161297 0.062666615 -17.837102 0 1545100 -17.837104 -17.837104 0.082692421 0.014035146 0.11855797 0.11548415 -17.837104 0 1545200 -17.837104 -17.837104 -0.0051033238 -0.01128742 0.0031336924 -0.0071562435 -17.837104 0 1545300 -17.837104 -17.837104 0.018822587 0.025118413 0.011851421 0.019497927 -17.837104 0 1545400 -17.837104 -17.837104 -0.0034862033 -0.0078497083 9.524608e-05 -0.0027041476 -17.837104 0 1545500 -17.837104 -17.837104 0.00013191122 0.00040940568 -3.9297007e-05 2.5624978e-05 -17.837104 0 1545578 -17.837104 -17.837104 -0.00011566077 -0.00034718048 -0.00041271114 0.00041290932 -17.837104 0 Loop time of 1.51969 on 1 procs for 748 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 = -17.8354679997 -17.8371038174 -17.8371038174 Force two-norm initial, final = 0.192529 2.94049e-06 Force max component initial, final = 0.189182 1.75581e-06 Final line search alpha, max atom move = 1 1.75581e-06 Iterations, force evaluations = 748 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.416 | 1.416 | 1.416 | 0.0 | 93.17 Neigh | 0.025964 | 0.025964 | 0.025964 | 0.0 | 1.71 Comm | 0.019512 | 0.019512 | 0.019512 | 0.0 | 1.28 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.01 Modify | 0.00076985 | 0.00076985 | 0.00076985 | 0.0 | 0.05 Other | | 0.05737 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1545578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545578 -17.849516 -17.849516 -14.86269 -2.3484541 0.91046645 -43.150083 -17.849516 0 1545600 -17.850856 -17.850856 -0.83150421 -1.3686444 -0.80709758 -0.31877065 -17.850856 0 1545700 -17.851073 -17.851073 0.082674095 -0.23102828 0.30157321 0.17747735 -17.851073 0 1545800 -17.851079 -17.851079 0.016344656 0.018411396 0.035872113 -0.00524954 -17.851079 0 1545900 -17.851079 -17.851079 -0.00071107351 -0.0017099195 -0.0064534639 0.0060301629 -17.851079 0 1546000 -17.851079 -17.851079 -0.008206996 -0.012701353 -0.014999156 0.0030795215 -17.851079 0 1546100 -17.851079 -17.851079 0.0047779816 0.0039512349 0.011416422 -0.0010337121 -17.851079 0 1546200 -17.851079 -17.851079 -0.0022430116 -0.0036669731 -0.0024268696 -0.00063519228 -17.851079 0 1546300 -17.851079 -17.851079 -5.1703962e-05 0.00018906932 -0.00015392584 -0.00019025537 -17.851079 0 1546400 -17.851079 -17.851079 -3.727263e-05 -9.6190504e-05 2.7459748e-06 -1.8373361e-05 -17.851079 0 1546500 -17.851079 -17.851079 1.749766e-05 1.4829598e-05 6.6777338e-06 3.0985649e-05 -17.851079 0 1546555 -17.851079 -17.851079 -8.4176206e-07 -8.4391016e-07 -7.6624422e-07 -9.1513181e-07 -17.851079 0 Loop time of 1.99133 on 1 procs for 977 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 = -17.8495163333 -17.8510792063 -17.8510792063 Force two-norm initial, final = 0.186812 7.09935e-09 Force max component initial, final = 0.183367 3.8892e-09 Final line search alpha, max atom move = 1 3.8892e-09 Iterations, force evaluations = 977 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8642 | 1.8642 | 1.8642 | 0.0 | 93.61 Neigh | 0.025585 | 0.025585 | 0.025585 | 0.0 | 1.28 Comm | 0.02478 | 0.02478 | 0.02478 | 0.0 | 1.24 Output | 0.00016284 | 0.00016284 | 0.00016284 | 0.0 | 0.01 Modify | 0.00099826 | 0.00099826 | 0.00099826 | 0.0 | 0.05 Other | | 0.07565 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1546555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546555 -17.862426 -17.862426 -13.416362 -4.8520269 2.7521327 -38.149192 -17.862426 0 1546600 -17.863573 -17.863573 0.91352639 3.1722397 0.65945242 -1.091113 -17.863573 0 1546700 -17.863654 -17.863654 -0.027951815 -0.0050456332 -0.067517475 -0.011292338 -17.863654 0 1546800 -17.863654 -17.863654 -0.0052257794 -0.0016863769 -0.0020558345 -0.011935127 -17.863654 0 1546900 -17.863654 -17.863654 -0.00035404752 -0.00084888605 -0.00058367345 0.00037041695 -17.863654 0 1546970 -17.863654 -17.863654 0.00054487078 0.00020993008 0.00081901377 0.00060566848 -17.863654 0 Loop time of 0.885821 on 1 procs for 415 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 = -17.8624264279 -17.8636542167 -17.8636542167 Force two-norm initial, final = 0.166586 4.47864e-06 Force max component initial, final = 0.162026 3.47672e-06 Final line search alpha, max atom move = 1 3.47672e-06 Iterations, force evaluations = 415 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81406 | 0.81406 | 0.81406 | 0.0 | 91.90 Neigh | 0.026321 | 0.026321 | 0.026321 | 0.0 | 2.97 Comm | 0.012119 | 0.012119 | 0.012119 | 0.0 | 1.37 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.05 Other | | 0.03282 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 62 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 : 1546970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546970 -17.872374 -17.872374 -10.24362 -6.8471851 4.613554 -28.497228 -17.872374 0 1547000 -17.872998 -17.872998 -0.85388223 -0.63013597 -0.92566301 -1.0058477 -17.872998 0 1547100 -17.87308 -17.87308 -0.20048933 0.12280391 0.16865643 -0.89292833 -17.87308 0 1547200 -17.873081 -17.873081 -0.10454993 -0.16682295 -0.016881697 -0.12994515 -17.873081 0 1547300 -17.873081 -17.873081 -0.037278056 -0.093785849 0.10379196 -0.12184028 -17.873081 0 1547400 -17.873081 -17.873081 -0.012776109 -0.02713066 -0.0047143853 -0.006483281 -17.873081 0 1547500 -17.873081 -17.873081 -0.03386586 -0.0088988384 -0.026904162 -0.065794579 -17.873081 0 1547600 -17.873081 -17.873081 0.00069244759 0.00027015578 0.0012818712 0.00052531579 -17.873081 0 1547700 -17.873081 -17.873081 9.2326187e-06 -4.0547317e-05 -2.1910493e-05 9.0155666e-05 -17.873081 0 1547759 -17.873081 -17.873081 2.8148497e-06 2.7220237e-06 3.3215379e-06 2.4009877e-06 -17.873081 0 Loop time of 1.66279 on 1 procs for 789 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 = -17.8723742468 -17.8730811654 -17.8730811654 Force two-norm initial, final = 0.128069 3.06315e-08 Force max component initial, final = 0.120975 1.40937e-08 Final line search alpha, max atom move = 1 1.40937e-08 Iterations, force evaluations = 789 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5587 | 1.5587 | 1.5587 | 0.0 | 93.74 Neigh | 0.019874 | 0.019874 | 0.019874 | 0.0 | 1.20 Comm | 0.020505 | 0.020505 | 0.020505 | 0.0 | 1.23 Output | 0.00015068 | 0.00015068 | 0.00015068 | 0.0 | 0.01 Modify | 0.00076389 | 0.00076389 | 0.00076389 | 0.0 | 0.05 Other | | 0.06279 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 44 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1547759 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547759 -17.877748 -17.877748 -5.4919469 -8.4864772 6.7991173 -14.788481 -17.877748 0 1547800 -17.877909 -17.877909 -0.20132324 0.41142756 1.940532 -2.9559293 -17.877909 0 1547900 -17.877928 -17.877928 -0.074175969 -0.077668248 -0.11247466 -0.032385 -17.877928 0 1548000 -17.877928 -17.877928 -0.040688617 -0.0032526213 -0.092383249 -0.026429981 -17.877928 0 1548100 -17.877928 -17.877928 -0.017547727 0.0019742315 -0.028554086 -0.026063325 -17.877928 0 1548200 -17.877928 -17.877928 0.0027387104 0.0057848683 0.014341648 -0.011910385 -17.877928 0 1548300 -17.877928 -17.877928 0.0005595249 0.00054493271 0.0008259052 0.00030773679 -17.877928 0 1548395 -17.877928 -17.877928 2.2874304e-05 3.310857e-05 4.4070075e-05 -8.5557343e-06 -17.877928 0 Loop time of 1.30045 on 1 procs for 636 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 = -17.8777477668 -17.8779283372 -17.8779283372 Force two-norm initial, final = 0.0788396 2.36892e-07 Force max component initial, final = 0.0627561 1.86952e-07 Final line search alpha, max atom move = 1 1.86952e-07 Iterations, force evaluations = 636 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2174 | 1.2174 | 1.2174 | 0.0 | 93.61 Neigh | 0.015355 | 0.015355 | 0.015355 | 0.0 | 1.18 Comm | 0.016262 | 0.016262 | 0.016262 | 0.0 | 1.25 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.01 Modify | 0.00064564 | 0.00064564 | 0.00064564 | 0.0 | 0.05 Other | | 0.05068 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 38 Dangerous builds = 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 : 1548395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548395 -17.877834 -17.877834 0.015836441 -9.2734001 8.7150744 0.60583503 -17.877834 0 1548400 -17.877842 -17.877842 -0.11372113 0.26761951 0.44416828 -1.0529512 -17.877842 0 1548500 -17.877842 -17.877842 -0.00076269376 0.012366727 -0.0053360959 -0.0093187127 -17.877842 0 1548600 -17.877842 -17.877842 0.00082815629 0.00055344597 0.0011404104 0.00079061252 -17.877842 0 1548700 -17.877842 -17.877842 0.0014130392 0.00019182759 0.0011554818 0.0028918083 -17.877842 0 1548800 -17.877842 -17.877842 -4.1599924e-06 -3.1219162e-05 1.6817328e-05 1.9218569e-06 -17.877842 0 1548900 -17.877842 -17.877842 4.9295567e-07 2.0654639e-06 -3.1500871e-06 2.5634902e-06 -17.877842 0 1549000 -17.877842 -17.877842 8.9791086e-08 8.1372906e-08 8.3222681e-08 1.0477767e-07 -17.877842 0 1549075 -17.877842 -17.877842 -3.5095926e-09 1.8039571e-08 -1.0268796e-08 -1.8299553e-08 -17.877842 0 Loop time of 1.43313 on 1 procs for 680 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 = -17.8778339348 -17.8778418578 -17.8778418578 Force two-norm initial, final = 0.0540578 1.33864e-10 Force max component initial, final = 0.0393457 7.76416e-11 Final line search alpha, max atom move = 1 7.76416e-11 Iterations, force evaluations = 680 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3603 | 1.3603 | 1.3603 | 0.0 | 94.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.016684 | 0.016684 | 0.016684 | 0.0 | 1.16 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00069857 | 0.00069857 | 0.00069857 | 0.0 | 0.05 Other | | 0.05535 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549075 -17.873622 -17.873622 4.7975222 -9.160312 9.817526 13.735353 -17.873622 0 1549100 -17.873753 -17.873753 0.58650551 0.79722497 0.30597525 0.65631629 -17.873753 0 1549200 -17.873766 -17.873766 -0.107569 -0.27283413 -0.11131542 0.061442554 -17.873766 0 1549300 -17.873769 -17.873769 0.0091411583 0.022015158 -0.04274924 0.048157556 -17.873769 0 1549400 -17.87377 -17.87377 -0.0046733661 -0.0014097851 -0.007947468 -0.0046628452 -17.87377 0 1549500 -17.87377 -17.87377 0.0026831058 0.015614038 0.0039304684 -0.011495189 -17.87377 0 1549600 -17.87377 -17.87377 -3.6428998e-05 -4.0294794e-05 -3.8646806e-05 -3.0345394e-05 -17.87377 0 1549700 -17.87377 -17.87377 5.1337545e-06 7.3089231e-06 -9.3354164e-06 1.7427757e-05 -17.87377 0 1549781 -17.87377 -17.87377 -9.3317782e-10 -1.6096805e-09 -4.2051381e-10 -7.6933913e-10 -17.87377 0 Loop time of 1.39335 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8736220039 -17.8737701746 -17.8737701746 Force two-norm initial, final = 0.0822879 1.97114e-10 Force max component initial, final = 0.0582772 5.50208e-11 Final line search alpha, max atom move = 0.5 2.75104e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3145 | 1.3145 | 1.3145 | 0.0 | 94.34 Neigh | 0.0072479 | 0.0072479 | 0.0072479 | 0.0 | 0.52 Comm | 0.016808 | 0.016808 | 0.016808 | 0.0 | 1.21 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00071239 | 0.00071239 | 0.00071239 | 0.0 | 0.05 Other | | 0.05397 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549781 -17.879502 -17.879502 -6.7096356 -1.2401582 -0.48610029 -18.402648 -17.879502 0 1549800 -17.879741 -17.879741 -0.62302201 -0.38392053 -1.1228892 -0.36225634 -17.879741 0 1549900 -17.879777 -17.879777 0.035619384 0.072673766 0.020514954 0.013669431 -17.879777 0 1550000 -17.879778 -17.879778 0.008474504 0.010820274 -0.019657596 0.034260834 -17.879778 0 1550100 -17.879779 -17.879779 -0.03526107 -0.05863843 0.010936639 -0.058081418 -17.879779 0 1550200 -17.879779 -17.879779 9.5777247e-05 0.00070276555 0.0029281739 -0.0033436077 -17.879779 0 1550300 -17.879779 -17.879779 -0.00024549742 -0.0003461189 -0.00023583548 -0.00015453788 -17.879779 0 1550400 -17.879779 -17.879779 -3.8520478e-06 -1.8901077e-05 -4.6951438e-06 1.2040078e-05 -17.879779 0 1550420 -17.879779 -17.879779 -6.4459188e-06 -1.0596073e-05 -5.8382288e-06 -2.9034546e-06 -17.879779 0 Loop time of 1.32038 on 1 procs for 639 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 = -17.8795023273 -17.8797786496 -17.8797786496 Force two-norm initial, final = 0.0797481 5.28431e-08 Force max component initial, final = 0.0780907 4.4954e-08 Final line search alpha, max atom move = 1 4.4954e-08 Iterations, force evaluations = 639 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2374 | 1.2374 | 1.2374 | 0.0 | 93.71 Neigh | 0.013829 | 0.013829 | 0.013829 | 0.0 | 1.05 Comm | 0.016666 | 0.016666 | 0.016666 | 0.0 | 1.26 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.01 Modify | 0.0012476 | 0.0012476 | 0.0012476 | 0.0 | 0.09 Other | | 0.05113 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1550420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550420 -17.873871 -17.873871 7.2065073 -8.3326371 10.884452 19.067707 -17.873871 0 1550500 -17.874137 -17.874137 -1.1483906 -2.3053133 -0.61184412 -0.52801441 -17.874137 0 1550600 -17.874143 -17.874143 -0.044826506 -0.036578732 -0.074726267 -0.02317452 -17.874143 0 1550700 -17.874144 -17.874144 0.0012774977 -0.0081090496 0.027200003 -0.015258461 -17.874144 0 1550800 -17.874144 -17.874144 7.6206392e-05 0.0002128301 0.00021520735 -0.00019941828 -17.874144 0 1550900 -17.874144 -17.874144 -0.00032498943 -0.00023309728 -0.00012097649 -0.00062089454 -17.874144 0 1550902 -17.874144 -17.874144 6.6731066e-05 4.0061572e-05 3.9037269e-05 0.00012109436 -17.874144 0 Loop time of 1.02538 on 1 procs for 482 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 = -17.8738710726 -17.8741440362 -17.8741440362 Force two-norm initial, final = 0.100878 5.90786e-07 Force max component initial, final = 0.080896 5.13726e-07 Final line search alpha, max atom move = 1 5.13726e-07 Iterations, force evaluations = 482 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96037 | 0.96037 | 0.96037 | 0.0 | 93.66 Neigh | 0.012364 | 0.012364 | 0.012364 | 0.0 | 1.21 Comm | 0.012784 | 0.012784 | 0.012784 | 0.0 | 1.25 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.01 Modify | 0.00048947 | 0.00048947 | 0.00048947 | 0.0 | 0.05 Other | | 0.03928 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1550902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550902 -17.866869 -17.866869 8.4872496 -8.0569777 10.153055 23.365671 -17.866869 0 1551000 -17.867253 -17.867253 -0.90035968 -0.87357367 -0.84638131 -0.98112407 -17.867253 0 1551100 -17.867266 -17.867266 -0.11622673 -0.071296216 -0.22605954 -0.05132443 -17.867266 0 1551200 -17.867267 -17.867267 0.005047415 0.0006466231 0.0030337044 0.011461918 -17.867267 0 1551300 -17.867267 -17.867267 -0.036791128 -0.058467226 -0.019745125 -0.032161032 -17.867267 0 1551400 -17.867267 -17.867267 -1.2863898e-05 -0.00013255711 -0.0001018983 0.00019586372 -17.867267 0 1551409 -17.867267 -17.867267 7.1888991e-06 0.00013701871 5.901811e-05 -0.00017447012 -17.867267 0 Loop time of 1.06208 on 1 procs for 507 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 = -17.8668691626 -17.8672666918 -17.8672666918 Force two-norm initial, final = 0.115006 1.07428e-06 Force max component initial, final = 0.0991507 7.40296e-07 Final line search alpha, max atom move = 1 7.40296e-07 Iterations, force evaluations = 507 1013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99581 | 0.99581 | 0.99581 | 0.0 | 93.76 Neigh | 0.012551 | 0.012551 | 0.012551 | 0.0 | 1.18 Comm | 0.013088 | 0.013088 | 0.013088 | 0.0 | 1.23 Output | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Modify | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.05 Other | | 0.04004 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1551409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551409 -17.860006 -17.860006 8.1736067 -6.7796814 7.9412945 23.359207 -17.860006 0 1551500 -17.860381 -17.860381 -0.11049215 -0.17222858 0.59386838 -0.75311623 -17.860381 0 1551600 -17.860387 -17.860387 -0.61431796 -0.69342497 -0.53141841 -0.61811049 -17.860387 0 1551700 -17.86039 -17.86039 0.11151246 0.16458458 0.22102463 -0.051071828 -17.86039 0 1551800 -17.860393 -17.860393 -0.022022614 -0.012244748 -0.031800411 -0.022022683 -17.860393 0 1551900 -17.860394 -17.860394 -0.049079724 -0.14543927 -0.039445755 0.037645852 -17.860394 0 1552000 -17.860394 -17.860394 0.0072375293 0.0040934213 0.0085447876 0.0090743789 -17.860394 0 1552100 -17.860394 -17.860394 0.0036760522 0.002768976 0.011208751 -0.0029495699 -17.860394 0 1552200 -17.860394 -17.860394 -0.0025767745 -7.8709959e-05 -0.0038108902 -0.0038407232 -17.860394 0 1552300 -17.860394 -17.860394 0.00013832339 0.0001699693 0.00010547505 0.00013952583 -17.860394 0 1552400 -17.860394 -17.860394 1.1501665e-05 1.1516164e-05 1.0113584e-05 1.2875248e-05 -17.860394 0 1552466 -17.860394 -17.860394 -2.0506698e-08 -2.0617417e-08 4.254091e-08 -8.3443586e-08 -17.860394 0 Loop time of 2.15812 on 1 procs for 1057 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8600060496 -17.8603938211 -17.8603938211 Force two-norm initial, final = 0.11027 1.17413e-08 Force max component initial, final = 0.0991509 2.21465e-09 Final line search alpha, max atom move = 0.5 1.10732e-09 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0289 | 2.0289 | 2.0289 | 0.0 | 94.01 Neigh | 0.018735 | 0.018735 | 0.018735 | 0.0 | 0.87 Comm | 0.026091 | 0.026091 | 0.026091 | 0.0 | 1.21 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.01 Modify | 0.0010793 | 0.0010793 | 0.0010793 | 0.0 | 0.05 Other | | 0.08311 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 1552466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552466 -17.853949 -17.853949 7.6404475 -5.1532366 7.0896759 20.984903 -17.853949 0 1552500 -17.854237 -17.854237 -1.9341671 -0.85782152 -1.9258999 -3.0187799 -17.854237 0 1552600 -17.854259 -17.854259 0.038164832 0.038098131 0.042437812 0.033958553 -17.854259 0 1552700 -17.854259 -17.854259 0.011331986 0.011682559 -0.0015977853 0.023911183 -17.854259 0 1552800 -17.854259 -17.854259 0.048121102 0.060276233 0.046310008 0.037777064 -17.854259 0 1552900 -17.854259 -17.854259 -0.0019547012 -0.0045153107 -0.0023812389 0.0010324459 -17.854259 0 1553000 -17.854259 -17.854259 0.0013582795 0.0007972442 0.0024210847 0.00085650948 -17.854259 0 1553100 -17.854259 -17.854259 -0.00037945784 -0.00038822152 -0.00027349117 -0.00047666083 -17.854259 0 1553200 -17.854259 -17.854259 -0.00014863709 -0.00013812721 -0.00013538401 -0.00017240005 -17.854259 0 1553214 -17.854259 -17.854259 7.1196071e-05 -0.0001064325 -0.00023720588 0.0005572266 -17.854259 0 Loop time of 1.5476 on 1 procs for 748 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 = -17.8539488844 -17.85425939 -17.85425939 Force two-norm initial, final = 0.0980392 2.62191e-06 Force max component initial, final = 0.0890945 2.3657e-06 Final line search alpha, max atom move = 1 2.3657e-06 Iterations, force evaluations = 748 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4574 | 1.4574 | 1.4574 | 0.0 | 94.17 Neigh | 0.01217 | 0.01217 | 0.01217 | 0.0 | 0.79 Comm | 0.018488 | 0.018488 | 0.018488 | 0.0 | 1.19 Output | 0.00015664 | 0.00015664 | 0.00015664 | 0.0 | 0.01 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.05 Other | | 0.05863 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1553214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553214 -17.849115 -17.849115 5.7515481 -4.4232522 4.9802722 16.697624 -17.849115 0 1553300 -17.849307 -17.849307 -0.44850535 -0.11670463 -0.5166641 -0.71214731 -17.849307 0 1553400 -17.849311 -17.849311 -0.10323105 -0.16096125 0.063689604 -0.2124215 -17.849311 0 1553500 -17.849311 -17.849311 -0.024118088 -0.01187657 0.09091123 -0.15138892 -17.849311 0 1553600 -17.849312 -17.849312 -0.00080187199 0.0179184 -0.018841602 -0.0014824141 -17.849312 0 1553700 -17.849312 -17.849312 0.0053519983 0.023557379 -0.014545809 0.0070444244 -17.849312 0 1553800 -17.849312 -17.849312 0.0082154663 0.015856088 0.0013559602 0.0074343505 -17.849312 0 1553900 -17.849312 -17.849312 0.001072 0.0058557762 0.0015692466 -0.0042090227 -17.849312 0 1554000 -17.849312 -17.849312 0.0015198068 0.0022060673 0.00069858279 0.0016547703 -17.849312 0 1554054 -17.849312 -17.849312 -0.00011115366 -0.00065028678 0.00012046035 0.00019636546 -17.849312 0 Loop time of 1.72678 on 1 procs for 840 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 = -17.8491148625 -17.849311543 -17.849311543 Force two-norm initial, final = 0.0775135 3.22969e-06 Force max component initial, final = 0.0709087 2.76221e-06 Final line search alpha, max atom move = 1 2.76221e-06 Iterations, force evaluations = 840 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6314 | 1.6314 | 1.6314 | 0.0 | 94.47 Neigh | 0.0061882 | 0.0061882 | 0.0061882 | 0.0 | 0.36 Comm | 0.021163 | 0.021163 | 0.021163 | 0.0 | 1.23 Output | 0.00017023 | 0.00017023 | 0.00017023 | 0.0 | 0.01 Modify | 0.00086451 | 0.00086451 | 0.00086451 | 0.0 | 0.05 Other | | 0.06704 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1554054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554054 -17.845688 -17.845688 4.3105237 -2.5236858 3.6260306 11.829226 -17.845688 0 1554100 -17.845783 -17.845783 -0.024693059 -0.03835621 -0.0010133372 -0.03470963 -17.845783 0 1554200 -17.845787 -17.845787 0.00052673863 0.0044971378 -0.0060658853 0.0031489634 -17.845787 0 1554300 -17.845787 -17.845787 -0.019080138 -0.026059918 -0.024688504 -0.006491993 -17.845787 0 1554400 -17.845787 -17.845787 0.003196044 -0.0052847473 0.0079191473 0.006953732 -17.845787 0 1554500 -17.845787 -17.845787 -0.00020217179 0.00091840848 -0.0011211319 -0.0004037919 -17.845787 0 1554600 -17.845787 -17.845787 -1.4259159e-05 6.3545975e-05 -5.7865117e-05 -4.8458334e-05 -17.845787 0 1554662 -17.845787 -17.845787 -1.5644702e-07 4.7436205e-06 -4.135446e-06 -1.0775155e-06 -17.845787 0 Loop time of 1.23098 on 1 procs for 608 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 = -17.8456880534 -17.8457871112 -17.8457871112 Force two-norm initial, final = 0.0544569 2.83902e-08 Force max component initial, final = 0.0502435 2.01515e-08 Final line search alpha, max atom move = 1 2.01515e-08 Iterations, force evaluations = 608 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1604 | 1.1604 | 1.1604 | 0.0 | 94.27 Neigh | 0.0075283 | 0.0075283 | 0.0075283 | 0.0 | 0.61 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 1.21 Output | 0.00010228 | 0.00010228 | 0.00010228 | 0.0 | 0.01 Modify | 0.00061846 | 0.00061846 | 0.00061846 | 0.0 | 0.05 Other | | 0.04737 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 20 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1554662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554662 -17.843752 -17.843752 2.7437424 -0.77045076 2.4192339 6.5824442 -17.843752 0 1554700 -17.843781 -17.843781 0.012910121 0.21352478 -0.017663142 -0.15713128 -17.843781 0 1554800 -17.843782 -17.843782 0.055111364 0.047844734 0.074431572 0.043057786 -17.843782 0 1554900 -17.843783 -17.843783 -0.11368865 -0.12620008 -0.069802018 -0.14506386 -17.843783 0 1555000 -17.843783 -17.843783 -0.00026436515 0.0018320166 -0.00055182997 -0.0020732821 -17.843783 0 1555100 -17.843783 -17.843783 -3.275271e-05 -8.7255438e-05 3.6608757e-05 -4.7611449e-05 -17.843783 0 1555200 -17.843783 -17.843783 -3.7780889e-05 -1.1052339e-05 -4.6854584e-05 -5.5435743e-05 -17.843783 0 1555293 -17.843783 -17.843783 1.0894821e-06 2.0796994e-06 2.2492893e-06 -1.0605425e-06 -17.843783 0 Loop time of 1.32735 on 1 procs for 631 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 = -17.8437518219 -17.8437826014 -17.8437826014 Force two-norm initial, final = 0.0304176 1.40537e-08 Force max component initial, final = 0.0279621 9.55565e-09 Final line search alpha, max atom move = 1 9.55565e-09 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.257 | 1.257 | 1.257 | 0.0 | 94.70 Neigh | 0.0026457 | 0.0026457 | 0.0026457 | 0.0 | 0.20 Comm | 0.015575 | 0.015575 | 0.015575 | 0.0 | 1.17 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.05 Other | | 0.05136 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15654 ave 15654 max 15654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15654 Ave neighs/atom = 134.948 Neighbor list builds = 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 : 1555293 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555293 -17.843366 -17.843366 0.38673713 -0.14519354 0.33249154 0.97291339 -17.843366 0 1555300 -17.843367 -17.843367 -0.011111362 -0.017887049 -0.012185844 -0.0032611919 -17.843367 0 1555400 -17.843367 -17.843367 -0.01139573 -0.021165253 -0.01682074 0.0037988017 -17.843367 0 1555500 -17.843367 -17.843367 -0.0012130182 -0.004235174 0.0011904388 -0.00059431941 -17.843367 0 1555600 -17.843367 -17.843367 -4.2193523e-05 -6.4265257e-05 -1.6249581e-05 -4.6065731e-05 -17.843367 0 1555651 -17.843367 -17.843367 6.9643943e-08 4.2523852e-06 2.5004939e-06 -6.5439473e-06 -17.843367 0 Loop time of 0.762145 on 1 procs for 358 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8433664677 -17.8433670831 -17.8433670831 Force two-norm initial, final = 0.00446734 2.10089e-07 Force max component initial, final = 0.00413328 3.85326e-08 Final line search alpha, max atom move = 0.5 1.92663e-08 Iterations, force evaluations = 358 716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72357 | 0.72357 | 0.72357 | 0.0 | 94.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008796 | 0.008796 | 0.008796 | 0.0 | 1.15 Output | 8.9407e-05 | 8.9407e-05 | 8.9407e-05 | 0.0 | 0.01 Modify | 0.00036335 | 0.00036335 | 0.00036335 | 0.0 | 0.05 Other | | 0.02933 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555651 -17.84463 -17.84463 -1.9755523 0.75255842 -2.0577664 -4.6214489 -17.84463 0 1555700 -17.844645 -17.844645 -0.07604802 0.15872743 0.10546393 -0.49233543 -17.844645 0 1555800 -17.844646 -17.844646 -0.017910128 -0.037322658 0.01806908 -0.034476806 -17.844646 0 1555900 -17.844646 -17.844646 -0.013943245 0.012067366 -0.014810833 -0.039086267 -17.844646 0 1556000 -17.844646 -17.844646 -0.018606577 -0.0011655585 -0.0081326149 -0.046521557 -17.844646 0 1556100 -17.844646 -17.844646 -4.7227336e-05 9.6072097e-05 -3.668238e-05 -0.00020107172 -17.844646 0 1556181 -17.844646 -17.844646 -2.1749293e-05 -0.00035752158 0.00078227078 -0.00048999708 -17.844646 0 Loop time of 1.04646 on 1 procs for 530 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 = -17.8446301109 -17.8446461572 -17.8446461572 Force two-norm initial, final = 0.0220424 4.22835e-06 Force max component initial, final = 0.0196338 3.32325e-06 Final line search alpha, max atom move = 1 3.32325e-06 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98932 | 0.98932 | 0.98932 | 0.0 | 94.54 Neigh | 0.0036213 | 0.0036213 | 0.0036213 | 0.0 | 0.35 Comm | 0.013093 | 0.013093 | 0.013093 | 0.0 | 1.25 Output | 8.44e-05 | 8.44e-05 | 8.44e-05 | 0.0 | 0.01 Modify | 0.00056386 | 0.00056386 | 0.00056386 | 0.0 | 0.05 Other | | 0.03978 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1556181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556181 -17.847429 -17.847429 -3.4515669 2.0782267 -2.8372084 -9.595719 -17.847429 0 1556200 -17.847489 -17.847489 -0.51068473 1.2947212 -0.33607822 -2.4906972 -17.847489 0 1556300 -17.847497 -17.847497 0.30436488 0.56521232 -0.03902831 0.38691063 -17.847497 0 1556400 -17.847499 -17.847499 -0.071430553 0.0086639712 -0.36851991 0.14556428 -17.847499 0 1556500 -17.847499 -17.847499 0.055530524 0.054816836 0.018085418 0.093689317 -17.847499 0 1556600 -17.847499 -17.847499 0.0072981395 0.0089107491 0.0075651183 0.0054185512 -17.847499 0 1556700 -17.847499 -17.847499 0.0010801922 0.0006391727 0.0019676723 0.00063373165 -17.847499 0 1556800 -17.847499 -17.847499 0.0027132664 0.0044964486 -4.0929393e-05 0.0036842799 -17.847499 0 1556900 -17.847499 -17.847499 -0.0015197564 -0.00052190901 -0.0037710805 -0.00026627962 -17.847499 0 1557000 -17.847499 -17.847499 -0.0001981129 -0.00010871509 -0.00037339588 -0.00011222774 -17.847499 0 1557021 -17.847499 -17.847499 -5.1787439e-06 1.7736936e-05 -1.9575735e-05 -1.3697433e-05 -17.847499 0 Loop time of 1.73174 on 1 procs for 840 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 = -17.8474290563 -17.847499107 -17.847499107 Force two-norm initial, final = 0.0440899 2.31978e-07 Force max component initial, final = 0.0407639 8.3152e-08 Final line search alpha, max atom move = 1 8.3152e-08 Iterations, force evaluations = 840 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6365 | 1.6365 | 1.6365 | 0.0 | 94.50 Neigh | 0.007091 | 0.007091 | 0.007091 | 0.0 | 0.41 Comm | 0.021505 | 0.021505 | 0.021505 | 0.0 | 1.24 Output | 0.00015998 | 0.00015998 | 0.00015998 | 0.0 | 0.01 Modify | 0.00085878 | 0.00085878 | 0.00085878 | 0.0 | 0.05 Other | | 0.06561 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 17 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557021 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557021 -17.851644 -17.851644 -4.7425038 3.8163605 -3.9725685 -14.071303 -17.851644 0 1557100 -17.851797 -17.851797 0.12888412 0.00075067097 0.18709175 0.19880993 -17.851797 0 1557200 -17.851798 -17.851798 -0.075897696 -0.031299935 -0.10433634 -0.092056809 -17.851798 0 1557300 -17.851798 -17.851798 0.015315115 0.022546078 0.0091594615 0.014239806 -17.851798 0 1557400 -17.851798 -17.851798 0.0025000488 0.035271377 0.022211071 -0.049982301 -17.851798 0 1557500 -17.851798 -17.851798 0.018517996 0.014737779 0.010217495 0.030598713 -17.851798 0 1557523 -17.851798 -17.851798 -0.00067174676 0.00031521301 -0.00031432784 -0.0020161254 -17.851798 0 Loop time of 1.04237 on 1 procs for 502 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 = -17.8516440979 -17.8517979913 -17.8517979913 Force two-norm initial, final = 0.065175 9.43005e-06 Force max component initial, final = 0.0597699 8.56409e-06 Final line search alpha, max atom move = 1 8.56409e-06 Iterations, force evaluations = 502 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98235 | 0.98235 | 0.98235 | 0.0 | 94.24 Neigh | 0.0065567 | 0.0065567 | 0.0065567 | 0.0 | 0.63 Comm | 0.013274 | 0.013274 | 0.013274 | 0.0 | 1.27 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.05 Other | | 0.03958 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1557523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557523 -17.857162 -17.857162 -5.7834441 5.2284266 -5.529884 -17.048875 -17.857162 0 1557600 -17.857398 -17.857398 -1.0207758 -0.75455185 -1.7772613 -0.5305144 -17.857398 0 1557700 -17.857406 -17.857406 0.026533517 0.10481404 -0.0066484546 -0.018565033 -17.857406 0 1557800 -17.857406 -17.857406 -0.011834082 -0.014935494 -0.011177845 -0.0093889067 -17.857406 0 1557900 -17.857406 -17.857406 0.00036863094 0.010302449 -0.0066896276 -0.0025069288 -17.857406 0 1557992 -17.857406 -17.857406 -0.00011811811 -0.00024726208 -7.1032229e-05 -3.6060016e-05 -17.857406 0 Loop time of 0.951774 on 1 procs for 469 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.857161693 -17.8574059866 -17.8574059866 Force two-norm initial, final = 0.080583 1.11384e-06 Force max component initial, final = 0.0724059 1.04981e-06 Final line search alpha, max atom move = 1 1.04981e-06 Iterations, force evaluations = 469 937 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89373 | 0.89373 | 0.89373 | 0.0 | 93.90 Neigh | 0.0093184 | 0.0093184 | 0.0093184 | 0.0 | 0.98 Comm | 0.012223 | 0.012223 | 0.012223 | 0.0 | 1.28 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.05 Other | | 0.03597 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1557992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557992 -17.863602 -17.863602 -7.0943999 5.6885991 -6.4594029 -20.512396 -17.863602 0 1558000 -17.863841 -17.863841 -2.2394473 0.16171211 -2.0261985 -4.8538556 -17.863841 0 1558100 -17.863953 -17.863953 -0.1498654 -0.3765178 0.41188091 -0.48495932 -17.863953 0 1558200 -17.863956 -17.863956 -0.189513 -0.18863076 -0.39512204 0.015213791 -17.863956 0 1558300 -17.863956 -17.863956 0.11387042 0.30199599 0.044667055 -0.0050517787 -17.863956 0 1558400 -17.863959 -17.863959 0.021046962 0.03873905 0.027872658 -0.0034708232 -17.863959 0 1558500 -17.863959 -17.863959 -0.0020480148 -0.005450164 -0.0062718133 0.0055779328 -17.863959 0 1558595 -17.863959 -17.863959 -0.00014303948 -0.0001394831 -0.0018402633 0.001550628 -17.863959 0 Loop time of 1.22206 on 1 procs for 603 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 = -17.8636020982 -17.8639593801 -17.8639593801 Force two-norm initial, final = 0.0959095 1.04726e-05 Force max component initial, final = 0.0870982 7.81232e-06 Final line search alpha, max atom move = 1 7.81232e-06 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1426 | 1.1426 | 1.1426 | 0.0 | 93.50 Neigh | 0.015978 | 0.015978 | 0.015978 | 0.0 | 1.31 Comm | 0.016761 | 0.016761 | 0.016761 | 0.0 | 1.37 Output | 0.00012994 | 0.00012994 | 0.00012994 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.05 Other | | 0.04598 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1558595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558595 -17.870495 -17.870495 -8.4862596 6.3955109 -9.4892258 -22.365064 -17.870495 0 1558600 -17.870691 -17.870691 10.16567 31.759289 7.7638148 -9.0260932 -17.870691 0 1558700 -17.870885 -17.870885 -0.13705655 -0.40400105 -0.16204046 0.15487187 -17.870885 0 1558800 -17.870886 -17.870886 -0.031361736 -0.0014070351 0.10571645 -0.19839462 -17.870886 0 1558900 -17.870887 -17.870887 0.0021053177 -0.0024351969 0.077557908 -0.068806759 -17.870887 0 1559000 -17.870888 -17.870888 0.015521247 0.034208387 0.00010951129 0.012245842 -17.870888 0 1559100 -17.870888 -17.870888 0.01524173 0.02037929 0.0095397439 0.015806157 -17.870888 0 1559200 -17.870888 -17.870888 0.0012098456 0.00079961835 0.0011500565 0.0016798618 -17.870888 0 1559300 -17.870888 -17.870888 -1.4690777e-09 7.0160542e-07 -1.3168394e-06 6.1082672e-07 -17.870888 0 1559301 -17.870888 -17.870888 -1.4690777e-09 7.0160542e-07 -1.3168394e-06 6.1082672e-07 -17.870888 0 Loop time of 1.49661 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8704950805 -17.8708881443 -17.8708881443 Force two-norm initial, final = 0.108092 4.95274e-08 Force max component initial, final = 0.0949402 1.11273e-08 Final line search alpha, max atom move = 0.5 5.56366e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4028 | 1.4028 | 1.4028 | 0.0 | 93.73 Neigh | 0.017283 | 0.017283 | 0.017283 | 0.0 | 1.15 Comm | 0.019458 | 0.019458 | 0.019458 | 0.0 | 1.30 Output | 0.00014901 | 0.00014901 | 0.00014901 | 0.0 | 0.01 Modify | 0.00072789 | 0.00072789 | 0.00072789 | 0.0 | 0.05 Other | | 0.0562 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1559301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559301 -17.876731 -17.876731 -6.8284035 8.0577056 -9.6043612 -18.938555 -17.876731 0 1559400 -17.877025 -17.877025 0.023620595 0.25450319 -0.11615712 -0.067484278 -17.877025 0 1559500 -17.877027 -17.877027 -0.025936575 0.11274752 -0.22925604 0.038698801 -17.877027 0 1559600 -17.877028 -17.877028 -0.29275165 -0.13125094 -0.46753705 -0.27946696 -17.877028 0 1559700 -17.87703 -17.87703 -0.360737 -0.21931419 -0.6389578 -0.22393902 -17.87703 0 1559800 -17.877031 -17.877031 -0.0097351638 -0.010328973 0.013916407 -0.032792925 -17.877031 0 1559900 -17.877031 -17.877031 0.0098886356 0.02933405 0.0018865597 -0.0015547033 -17.877031 0 1560000 -17.877031 -17.877031 0.0069909225 0.00051065371 0.0069164212 0.013545693 -17.877031 0 1560077 -17.877031 -17.877031 -3.4599697e-05 -0.00024484062 -0.00027434077 0.0004153823 -17.877031 0 Loop time of 1.61648 on 1 procs for 776 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 = -17.8767311227 -17.877030544 -17.877030544 Force two-norm initial, final = 0.0976347 3.02437e-06 Force max component initial, final = 0.0803726 1.76293e-06 Final line search alpha, max atom move = 1 1.76293e-06 Iterations, force evaluations = 776 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5184 | 1.5184 | 1.5184 | 0.0 | 93.93 Neigh | 0.015337 | 0.015337 | 0.015337 | 0.0 | 0.95 Comm | 0.019944 | 0.019944 | 0.019944 | 0.0 | 1.23 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.05 Other | | 0.06184 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1560077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560077 -17.88079 -17.88079 -4.6829208 8.2381771 -10.051062 -12.235878 -17.88079 0 1560100 -17.880905 -17.880905 0.16198568 0.21382202 0.024235762 0.24789927 -17.880905 0 1560200 -17.88092 -17.88092 0.076776483 -0.032653514 -0.057116055 0.32009902 -17.88092 0 1560300 -17.88092 -17.88092 -8.8697075e-05 -0.0095593134 0.0062855747 0.0030076474 -17.88092 0 1560400 -17.88092 -17.88092 0.0002824985 -0.0012776473 0.0022725382 -0.00014739545 -17.88092 0 1560500 -17.88092 -17.88092 -2.8366429e-05 -5.0323589e-05 -9.9530643e-06 -2.4822633e-05 -17.88092 0 1560541 -17.88092 -17.88092 -6.1393603e-05 -0.00055533103 0.0003512137 1.9936523e-05 -17.88092 0 Loop time of 0.939618 on 1 procs for 464 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 = -17.880790177 -17.8809197598 -17.8809197598 Force two-norm initial, final = 0.0764096 2.90441e-06 Force max component initial, final = 0.0519162 2.35538e-06 Final line search alpha, max atom move = 1 2.35538e-06 Iterations, force evaluations = 464 925 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88666 | 0.88666 | 0.88666 | 0.0 | 94.36 Neigh | 0.005146 | 0.005146 | 0.005146 | 0.0 | 0.55 Comm | 0.01124 | 0.01124 | 0.01124 | 0.0 | 1.20 Output | 8.5354e-05 | 8.5354e-05 | 8.5354e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.05 Other | | 0.03602 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 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 : 1560541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560541 -17.880899 -17.880899 0.10390693 10.141317 -9.6910307 -0.13856526 -17.880899 0 1560600 -17.880908 -17.880908 -0.00036594329 -0.0025043354 0.00099755364 0.00040895188 -17.880908 0 1560700 -17.880908 -17.880908 -0.00052412137 -0.00057101863 -0.00068171612 -0.00031962936 -17.880908 0 1560732 -17.880908 -17.880908 0.00027161248 0.00043048739 0.00056052641 -0.00017617637 -17.880908 0 Loop time of 0.371555 on 1 procs for 191 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 = -17.8808990383 -17.8809083193 -17.8809083193 Force two-norm initial, final = 0.0595113 3.26638e-06 Force max component initial, final = 0.043023 2.37847e-06 Final line search alpha, max atom move = 1 2.37847e-06 Iterations, force evaluations = 191 380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.353 | 0.353 | 0.353 | 0.0 | 95.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043385 | 0.0043385 | 0.0043385 | 0.0 | 1.17 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.05 Other | | 0.01399 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560732 -17.875777 -17.875777 5.9927471 10.286126 -8.3951559 16.087272 -17.875777 0 1560800 -17.875973 -17.875973 -0.32891789 -0.74341666 -0.43081653 0.18747951 -17.875973 0 1560900 -17.875976 -17.875976 0.0091770853 0.0014108716 0.021890957 0.0042294275 -17.875976 0 1561000 -17.875976 -17.875976 0.0037107492 0.001583136 0.0070480036 0.0025011079 -17.875976 0 1561100 -17.875976 -17.875976 -0.0001685603 -0.00010822252 1.1646197e-05 -0.00040910456 -17.875976 0 1561200 -17.875976 -17.875976 3.6617208e-06 4.302517e-06 4.1100114e-06 2.5726341e-06 -17.875976 0 1561239 -17.875976 -17.875976 -4.1907694e-07 -6.4766217e-07 -1.9505496e-07 -4.1451368e-07 -17.875976 0 Loop time of 1.11437 on 1 procs for 507 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8757772287 -17.8759763196 -17.8759763196 Force two-norm initial, final = 0.0894927 4.16313e-09 Force max component initial, final = 0.0682479 2.74768e-09 Final line search alpha, max atom move = 0.5 1.37384e-09 Iterations, force evaluations = 507 1014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 94.14 Neigh | 0.0084031 | 0.0084031 | 0.0084031 | 0.0 | 0.75 Comm | 0.013896 | 0.013896 | 0.013896 | 0.0 | 1.25 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.05 Other | | 0.04239 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 1561239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561239 -17.865609 -17.865609 12.796754 9.6502362 -5.5158621 34.255889 -17.865609 0 1561300 -17.866388 -17.866388 -0.51027686 -0.50866908 -0.46993326 -0.55222824 -17.866388 0 1561400 -17.866429 -17.866429 -0.11186632 -0.21412631 -0.18591228 0.064439636 -17.866429 0 1561500 -17.86643 -17.86643 -0.02767301 -0.18203148 0.055498027 0.043514426 -17.86643 0 1561600 -17.86643 -17.86643 -0.30177356 -0.10368198 -0.53802096 -0.26361773 -17.86643 0 1561700 -17.86643 -17.86643 0.014102592 0.015240632 0.015607365 0.011459779 -17.86643 0 1561800 -17.866431 -17.866431 0.013822922 0.019886173 0.0098875208 0.011695072 -17.866431 0 1561900 -17.866431 -17.866431 0.013702226 0.011085949 0.019997337 0.010023391 -17.866431 0 1562000 -17.866431 -17.866431 0.00092522403 0.0008961716 0.0014492492 0.00043025129 -17.866431 0 1562098 -17.866431 -17.866431 0.00017348318 0.00027665179 0.00028139777 -3.760001e-05 -17.866431 0 Loop time of 1.78038 on 1 procs for 859 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 = -17.8656085781 -17.8664305202 -17.8664305202 Force two-norm initial, final = 0.155302 1.74226e-06 Force max component initial, final = 0.14535 1.1946e-06 Final line search alpha, max atom move = 1 1.1946e-06 Iterations, force evaluations = 859 1717 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6658 | 1.6658 | 1.6658 | 0.0 | 93.56 Neigh | 0.02331 | 0.02331 | 0.02331 | 0.0 | 1.31 Comm | 0.021936 | 0.021936 | 0.021936 | 0.0 | 1.23 Output | 0.00016117 | 0.00016117 | 0.00016117 | 0.0 | 0.01 Modify | 0.00085378 | 0.00085378 | 0.00085378 | 0.0 | 0.05 Other | | 0.06833 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1562098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562098 -17.852282 -17.852282 15.82422 6.2608997 -4.6194254 45.831185 -17.852282 0 1562100 -17.852358 -17.852358 -0.73284825 1.274099 1.9575819 -5.4302257 -17.852358 0 1562200 -17.853713 -17.853713 -0.073120141 0.640307 0.26568407 -1.1253515 -17.853713 0 1562300 -17.853717 -17.853717 0.11804801 0.11278216 0.11762422 0.12373765 -17.853717 0 1562400 -17.853717 -17.853717 -0.00791905 0.030328914 -0.050337753 -0.003748311 -17.853717 0 1562500 -17.853718 -17.853718 0.04762564 0.12634068 0.047281622 -0.030745384 -17.853718 0 1562600 -17.853718 -17.853718 -0.0077713309 -0.0061052402 -0.011502187 -0.005706566 -17.853718 0 1562700 -17.853718 -17.853718 0.0025930169 0.0046426637 -9.3985425e-05 0.0032303725 -17.853718 0 1562800 -17.853718 -17.853718 0.00021617767 -0.000295441 6.9429374e-05 0.00087454464 -17.853718 0 1562813 -17.853718 -17.853718 -1.0888231e-05 9.1404298e-05 -7.3605523e-05 -5.0463467e-05 -17.853718 0 Loop time of 1.49374 on 1 procs for 715 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 = -17.8522816132 -17.8537178784 -17.8537178784 Force two-norm initial, final = 0.200979 1.62039e-06 Force max component initial, final = 0.19454 3.8819e-07 Final line search alpha, max atom move = 1 3.8819e-07 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3949 | 1.3949 | 1.3949 | 0.0 | 93.38 Neigh | 0.023038 | 0.023038 | 0.023038 | 0.0 | 1.54 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 1.24 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00072718 | 0.00072718 | 0.00072718 | 0.0 | 0.05 Other | | 0.05642 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562813 -17.83764 -17.83764 18.259911 3.2430879 -2.3621933 53.898837 -17.83764 0 1562900 -17.839497 -17.839497 -0.3174937 4.1092509 -2.8916031 -2.1701288 -17.839497 0 1563000 -17.839518 -17.839518 -0.057106643 -0.11093013 0.21266493 -0.27305473 -17.839518 0 1563100 -17.839518 -17.839518 0.044008542 0.0074125109 -0.029249542 0.15386266 -17.839518 0 1563200 -17.839518 -17.839518 -0.0075213973 -0.014263344 0.014222011 -0.022522859 -17.839518 0 1563300 -17.839518 -17.839518 0.011836357 0.0085665093 0.026745566 0.00019699604 -17.839518 0 1563400 -17.839518 -17.839518 0.0029858673 -0.0017969632 0.0043733119 0.0063812533 -17.839518 0 1563423 -17.839518 -17.839518 -0.00018481492 -0.00037460569 -0.00010965551 -7.0183574e-05 -17.839518 0 Loop time of 1.30954 on 1 procs for 610 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 = -17.8376397151 -17.8395180879 -17.8395180879 Force two-norm initial, final = 0.23373 1.85291e-06 Force max component initial, final = 0.228893 1.59191e-06 Final line search alpha, max atom move = 1 1.59191e-06 Iterations, force evaluations = 610 1219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2148 | 1.2148 | 1.2148 | 0.0 | 92.77 Neigh | 0.026334 | 0.026334 | 0.026334 | 0.0 | 2.01 Comm | 0.01667 | 0.01667 | 0.01667 | 0.0 | 1.27 Output | 0.00010586 | 0.00010586 | 0.00010586 | 0.0 | 0.01 Modify | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.05 Other | | 0.05098 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1563423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563423 -17.823224 -17.823224 19.492061 2.2933443 -1.3382608 57.5211 -17.823224 0 1563500 -17.825225 -17.825225 -0.52988626 -0.19275661 -0.31630775 -1.0805944 -17.825225 0 1563600 -17.825254 -17.825254 -0.031344309 -0.015456278 0.0091314326 -0.087708082 -17.825254 0 1563700 -17.825255 -17.825255 0.018925016 0.015928996 0.020189265 0.020656787 -17.825255 0 1563800 -17.825255 -17.825255 -0.00031976397 0.002134823 -0.0022186235 -0.00087549145 -17.825255 0 1563900 -17.825255 -17.825255 -0.0027031032 0.0014820505 -0.012040616 0.0024492559 -17.825255 0 1564000 -17.825255 -17.825255 -0.00019191675 -0.00039938636 -0.00064693557 0.00047057167 -17.825255 0 1564003 -17.825255 -17.825255 0.0003401521 0.00019099246 0.0003273957 0.00050206816 -17.825255 0 Loop time of 1.19823 on 1 procs for 580 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 = -17.8232244841 -17.8252550371 -17.8252550371 Force two-norm initial, final = 0.248895 2.69707e-06 Force max component initial, final = 0.244408 2.13314e-06 Final line search alpha, max atom move = 1 2.13314e-06 Iterations, force evaluations = 580 1159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1083 | 1.1083 | 1.1083 | 0.0 | 92.50 Neigh | 0.028731 | 0.028731 | 0.028731 | 0.0 | 2.40 Comm | 0.015893 | 0.015893 | 0.015893 | 0.0 | 1.33 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.01 Modify | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.05 Other | | 0.04462 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1564003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564003 -17.809996 -17.809996 19.652527 1.7354614 0.2477572 56.974364 -17.809996 0 1564100 -17.811889 -17.811889 0.22069034 -0.51645168 0.58717918 0.59134352 -17.811889 0 1564200 -17.811926 -17.811926 -0.15765396 -0.08792646 -0.2593761 -0.12565932 -17.811926 0 1564300 -17.811927 -17.811927 -0.1021927 0.22133713 -0.29141204 -0.2365032 -17.811927 0 1564400 -17.811927 -17.811927 0.0031564709 0.0017542882 0.0040839688 0.0036311557 -17.811927 0 1564442 -17.811927 -17.811927 0.00044387797 0.00024050398 0.00073779767 0.00035333226 -17.811927 0 Loop time of 0.889354 on 1 procs for 439 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 = -17.8099959188 -17.8119272803 -17.8119272803 Force two-norm initial, final = 0.246285 3.99293e-06 Force max component initial, final = 0.24223 3.13861e-06 Final line search alpha, max atom move = 1 3.13861e-06 Iterations, force evaluations = 439 877 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81508 | 0.81508 | 0.81508 | 0.0 | 91.65 Neigh | 0.027443 | 0.027443 | 0.027443 | 0.0 | 3.09 Comm | 0.012569 | 0.012569 | 0.012569 | 0.0 | 1.41 Output | 7.5817e-05 | 7.5817e-05 | 7.5817e-05 | 0.0 | 0.01 Modify | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.05 Other | | 0.03375 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1564442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564442 -17.798448 -17.798448 16.312255 -1.7696967 -0.33957368 51.046035 -17.798448 0 1564500 -17.799959 -17.799959 -1.1891038 -1.7601676 -0.40707989 -1.4000638 -17.799959 0 1564600 -17.800015 -17.800015 0.080115447 0.15427236 0.25418487 -0.16811089 -17.800015 0 1564700 -17.800016 -17.800016 0.017829386 -0.0026495784 0.032325646 0.023812092 -17.800016 0 1564800 -17.800016 -17.800016 -0.0009453814 -0.0064204265 0.00038235175 0.0032019305 -17.800016 0 1564900 -17.800016 -17.800016 -0.0012130737 -0.0011132349 -0.0010501987 -0.0014757874 -17.800016 0 1565000 -17.800016 -17.800016 0.00067984101 0.00063055581 0.0020231361 -0.00061416889 -17.800016 0 1565041 -17.800016 -17.800016 -0.00034588632 -0.00014790673 -0.0002907471 -0.00059900513 -17.800016 0 Loop time of 1.19017 on 1 procs for 599 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 = -17.7984483308 -17.8000155947 -17.8000155947 Force two-norm initial, final = 0.220814 2.96157e-06 Force max component initial, final = 0.217164 2.54823e-06 Final line search alpha, max atom move = 1 2.54823e-06 Iterations, force evaluations = 599 1197 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1042 | 1.1042 | 1.1042 | 0.0 | 92.78 Neigh | 0.023415 | 0.023415 | 0.023415 | 0.0 | 1.97 Comm | 0.016537 | 0.016537 | 0.016537 | 0.0 | 1.39 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.05 Other | | 0.04538 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1565041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565041 -17.788369 -17.788369 14.633427 -1.782787 0.10817269 45.574894 -17.788369 0 1565100 -17.789576 -17.789576 -0.061148891 -0.011240883 -0.32837967 0.15617388 -17.789576 0 1565200 -17.789617 -17.789617 0.016548658 0.014074368 0.0092366304 0.026334975 -17.789617 0 1565300 -17.789618 -17.789618 0.028124658 0.026083668 0.0040424401 0.054247865 -17.789618 0 1565400 -17.789618 -17.789618 -0.00040180032 -0.0010399915 0.0016300043 -0.0017954138 -17.789618 0 1565500 -17.789618 -17.789618 -0.0023457166 -0.0038588282 -0.0002572786 -0.0029210429 -17.789618 0 1565598 -17.789618 -17.789618 0.00020121653 0.00021067736 0.00057636848 -0.00018339625 -17.789618 0 Loop time of 1.17281 on 1 procs for 557 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 = -17.7883685917 -17.7896179586 -17.7896179586 Force two-norm initial, final = 0.197191 2.90627e-06 Force max component initial, final = 0.193995 2.45451e-06 Final line search alpha, max atom move = 1 2.45451e-06 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0853 | 1.0853 | 1.0853 | 0.0 | 92.53 Neigh | 0.026134 | 0.026134 | 0.026134 | 0.0 | 2.23 Comm | 0.016118 | 0.016118 | 0.016118 | 0.0 | 1.37 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.01 Modify | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.05 Other | | 0.04465 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 62 Dangerous builds = 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 : 1565598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565598 -17.77986 -17.77986 11.708678 -2.8370166 -0.22360552 38.186657 -17.77986 0 1565600 -17.779912 -17.779912 -0.46929181 1.2406646 1.3375813 -3.9861214 -17.779912 0 1565700 -17.780762 -17.780762 0.28867862 0.52055081 1.7547862 -1.4093011 -17.780762 0 1565800 -17.780766 -17.780766 -0.047442675 0.13351452 -0.076927028 -0.19891551 -17.780766 0 1565900 -17.780766 -17.780766 -0.077380562 -0.055596675 -0.15086845 -0.025676559 -17.780766 0 1566000 -17.780766 -17.780766 -0.050351857 -0.047778961 -0.063291899 -0.039984711 -17.780766 0 1566100 -17.780766 -17.780766 -0.00068282316 0.0029712942 0.0026169905 -0.0076367542 -17.780766 0 1566200 -17.780766 -17.780766 -0.0044596849 0.00059313335 -0.006863673 -0.0071085149 -17.780766 0 1566300 -17.780766 -17.780766 -0.00028295371 0.00011055564 0.00026999007 -0.0012294068 -17.780766 0 1566400 -17.780766 -17.780766 -0.0075066213 -0.010765371 -0.0052573645 -0.0064971283 -17.780766 0 1566500 -17.780766 -17.780766 0.0012693126 0.0015221852 0.0018643515 0.00042140119 -17.780766 0 1566600 -17.780766 -17.780766 -0.0016372644 -0.0010633965 -0.0043650309 0.00051663419 -17.780766 0 1566629 -17.780766 -17.780766 -0.00022566912 -0.00039494052 0.00063903657 -0.00092110341 -17.780766 0 Loop time of 2.07292 on 1 procs for 1031 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 = -17.7798596094 -17.7807662628 -17.7807662628 Force two-norm initial, final = 0.165673 5.39464e-06 Force max component initial, final = 0.16263 3.92274e-06 Final line search alpha, max atom move = 1 3.92274e-06 Iterations, force evaluations = 1031 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9446 | 1.9446 | 1.9446 | 0.0 | 93.81 Neigh | 0.021474 | 0.021474 | 0.021474 | 0.0 | 1.04 Comm | 0.026056 | 0.026056 | 0.026056 | 0.0 | 1.26 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.01 Modify | 0.0010574 | 0.0010574 | 0.0010574 | 0.0 | 0.05 Other | | 0.0796 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1566629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566629 -17.772791 -17.772791 10.339267 -2.1789112 0.22159948 32.975113 -17.772791 0 1566700 -17.773437 -17.773437 -0.059438996 -0.33625746 -0.14591468 0.30385516 -17.773437 0 1566800 -17.773454 -17.773454 0.081794351 0.03848253 0.088821505 0.11807902 -17.773454 0 1566900 -17.773455 -17.773455 0.050023366 0.041822327 0.046301258 0.061946514 -17.773455 0 1567000 -17.773455 -17.773455 -0.0033996509 0.046426612 -0.0023853946 -0.054240171 -17.773455 0 1567100 -17.773455 -17.773455 0.036304916 0.072061219 -0.031534096 0.068387625 -17.773455 0 1567200 -17.773455 -17.773455 -0.035613055 -0.017391135 -0.048916138 -0.040531894 -17.773455 0 1567300 -17.773455 -17.773455 0.012061185 0.010829512 0.015231354 0.010122689 -17.773455 0 1567400 -17.773455 -17.773455 0.00066966804 1.7369938e-06 0.00077634155 0.0012309256 -17.773455 0 1567420 -17.773455 -17.773455 -0.00030151812 -0.00020759911 0.00014611406 -0.00084306932 -17.773455 0 Loop time of 1.69443 on 1 procs for 791 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 = -17.772791496 -17.7734552715 -17.7734552715 Force two-norm initial, final = 0.142908 3.91024e-06 Force max component initial, final = 0.140496 3.59203e-06 Final line search alpha, max atom move = 1 3.59203e-06 Iterations, force evaluations = 791 1580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.595 | 1.595 | 1.595 | 0.0 | 94.13 Neigh | 0.014031 | 0.014031 | 0.014031 | 0.0 | 0.83 Comm | 0.020191 | 0.020191 | 0.020191 | 0.0 | 1.19 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.01 Modify | 0.00081134 | 0.00081134 | 0.00081134 | 0.0 | 0.05 Other | | 0.06426 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1567420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567420 -17.76714 -17.76714 8.2885204 -1.9989689 0.20715419 26.657376 -17.76714 0 1567500 -17.767564 -17.767564 -0.38860965 0.11681701 -0.53135018 -0.75129577 -17.767564 0 1567600 -17.767577 -17.767577 -0.20676081 -0.31439682 -0.11931294 -0.18657265 -17.767577 0 1567700 -17.767578 -17.767578 0.10527342 0.046093484 0.18409671 0.085630076 -17.767578 0 1567800 -17.767579 -17.767579 0.13072771 0.067995639 0.23351661 0.090670874 -17.767579 0 1567900 -17.76758 -17.76758 0.010313375 0.016456754 0.0068098334 0.0076735381 -17.76758 0 1568000 -17.76758 -17.76758 0.017770232 0.0046838362 0.027334754 0.021292104 -17.76758 0 1568100 -17.76758 -17.76758 0.00054775469 -0.00095392227 0.0010256902 0.0015714961 -17.76758 0 1568200 -17.76758 -17.76758 -0.00011779565 -0.00020308062 -0.00037224142 0.00022193508 -17.76758 0 1568300 -17.76758 -17.76758 2.3624893e-05 7.9639118e-05 3.1515254e-05 -4.0279693e-05 -17.76758 0 1568400 -17.76758 -17.76758 -4.1731527e-08 -2.0825449e-07 -1.9398317e-08 1.0245823e-07 -17.76758 0 1568449 -17.76758 -17.76758 6.1696545e-08 3.3195472e-08 2.2349988e-07 -7.1605712e-08 -17.76758 0 Loop time of 2.11811 on 1 procs for 1029 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 = -17.7671403591 -17.7675796043 -17.7675796043 Force two-norm initial, final = 0.115612 1.02707e-09 Force max component initial, final = 0.113622 9.52905e-10 Final line search alpha, max atom move = 1 9.52905e-10 Iterations, force evaluations = 1029 2057 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9952 | 1.9952 | 1.9952 | 0.0 | 94.20 Neigh | 0.012709 | 0.012709 | 0.012709 | 0.0 | 0.60 Comm | 0.025737 | 0.025737 | 0.025737 | 0.0 | 1.22 Output | 0.000175 | 0.000175 | 0.000175 | 0.0 | 0.01 Modify | 0.0010729 | 0.0010729 | 0.0010729 | 0.0 | 0.05 Other | | 0.08322 | | | 3.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1568449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568449 -17.7628 -17.7628 6.3422333 -1.6729928 0.1691584 20.530534 -17.7628 0 1568500 -17.763053 -17.763053 0.31632263 1.217668 -0.38316683 0.11446677 -17.763053 0 1568600 -17.763064 -17.763064 -0.016129196 -0.0108208 -0.029849752 -0.0077170351 -17.763064 0 1568700 -17.763064 -17.763064 0.0030565176 -0.0042356793 0.01143835 0.0019668819 -17.763064 0 1568800 -17.763064 -17.763064 0.00012113706 -1.9211783e-05 0.00013880856 0.00024381439 -17.763064 0 1568900 -17.763064 -17.763064 0.00013686815 0.00026090419 0.00020871004 -5.9009783e-05 -17.763064 0 1569000 -17.763064 -17.763064 -1.285217e-06 -7.1063164e-07 -1.0157666e-06 -2.1292529e-06 -17.763064 0 1569100 -17.763064 -17.763064 -2.2650479e-07 -3.7811697e-07 -4.7977519e-07 1.7837779e-07 -17.763064 0 1569110 -17.763064 -17.763064 -2.2921257e-07 -2.7491785e-07 -2.0380336e-07 -2.0891649e-07 -17.763064 0 Loop time of 1.37828 on 1 procs for 661 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 = -17.7627997794 -17.763064035 -17.763064035 Force two-norm initial, final = 0.0890933 1.72551e-09 Force max component initial, final = 0.087536 1.17249e-09 Final line search alpha, max atom move = 1 1.17249e-09 Iterations, force evaluations = 661 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2971 | 1.2971 | 1.2971 | 0.0 | 94.11 Neigh | 0.010602 | 0.010602 | 0.010602 | 0.0 | 0.77 Comm | 0.016575 | 0.016575 | 0.016575 | 0.0 | 1.20 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.01 Modify | 0.0007062 | 0.0007062 | 0.0007062 | 0.0 | 0.05 Other | | 0.05318 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15558 ave 15558 max 15558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15558 Ave neighs/atom = 134.121 Neighbor list builds = 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 : 1569110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569110 -17.759705 -17.759705 4.4978979 -1.2542874 0.11918072 14.6288 -17.759705 0 1569200 -17.75984 -17.75984 -0.21606157 -0.2527931 -0.12469823 -0.27069337 -17.75984 0 1569300 -17.75984 -17.75984 0.024229833 0.0081391762 0.010725135 0.053825189 -17.75984 0 1569400 -17.759841 -17.759841 0.032208969 0.055527836 0.054686064 -0.013586992 -17.759841 0 1569500 -17.759841 -17.759841 0.02505437 0.019191604 0.080499047 -0.02452754 -17.759841 0 1569600 -17.759841 -17.759841 0.017752624 -0.027047199 0.036617037 0.043688035 -17.759841 0 1569700 -17.759841 -17.759841 -0.0095680764 -0.02109522 -0.0038066082 -0.0038024007 -17.759841 0 1569800 -17.759841 -17.759841 -0.00047760964 -0.00088744862 0.0026586381 -0.0032040184 -17.759841 0 1569900 -17.759841 -17.759841 -0.0054570752 -0.0079006034 -0.0057368324 -0.00273379 -17.759841 0 1570000 -17.759841 -17.759841 0.0019523609 0.00074669391 0.0023625481 0.0027478407 -17.759841 0 1570022 -17.759841 -17.759841 0.00042039807 0.00052289458 0.00027680744 0.0004614922 -17.759841 0 Loop time of 1.91573 on 1 procs for 912 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 = -17.7597049224 -17.7598411907 -17.7598411907 Force two-norm initial, final = 0.0635095 3.20746e-06 Force max component initial, final = 0.0623886 2.23047e-06 Final line search alpha, max atom move = 1 2.23047e-06 Iterations, force evaluations = 912 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8068 | 1.8068 | 1.8068 | 0.0 | 94.32 Neigh | 0.010692 | 0.010692 | 0.010692 | 0.0 | 0.56 Comm | 0.022951 | 0.022951 | 0.022951 | 0.0 | 1.20 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.01 Modify | 0.001013 | 0.001013 | 0.001013 | 0.0 | 0.05 Other | | 0.07408 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1570022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570022 -17.757807 -17.757807 2.744035 -0.78220305 0.063969282 8.9503388 -17.757807 0 1570100 -17.757858 -17.757858 0.018328909 0.095639086 -0.061632702 0.020980343 -17.757858 0 1570200 -17.757859 -17.757859 -0.00064260962 0.00092004413 0.0097505651 -0.012598438 -17.757859 0 1570300 -17.757859 -17.757859 0.002158485 0.015388094 -0.007682744 -0.0012298947 -17.757859 0 1570400 -17.757859 -17.757859 0.00074264377 0.00044621619 0.0019709277 -0.00018921262 -17.757859 0 1570500 -17.757859 -17.757859 0.00043251218 0.00019041059 0.00051927006 0.00058785589 -17.757859 0 1570550 -17.757859 -17.757859 -0.0002472279 -7.1564505e-05 -0.00033113156 -0.00033898765 -17.757859 0 Loop time of 1.07244 on 1 procs for 528 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 = -17.7578069248 -17.7578587845 -17.7578587845 Force two-norm initial, final = 0.0388646 2.14391e-06 Force max component initial, final = 0.0381783 1.44598e-06 Final line search alpha, max atom move = 1 1.44598e-06 Iterations, force evaluations = 528 1055 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0124 | 1.0124 | 1.0124 | 0.0 | 94.40 Neigh | 0.0038393 | 0.0038393 | 0.0038393 | 0.0 | 0.36 Comm | 0.012675 | 0.012675 | 0.012675 | 0.0 | 1.18 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.05 Other | | 0.04288 | | | 4.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1570550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570550 -17.757075 -17.757075 1.062383 -0.28934101 0.0060066659 3.4704833 -17.757075 0 1570600 -17.757083 -17.757083 -0.035681142 -0.031011914 -0.034557586 -0.041473925 -17.757083 0 1570700 -17.757083 -17.757083 0.0040640053 0.0051162342 0.012817863 -0.0057420811 -17.757083 0 1570800 -17.757083 -17.757083 0.0093937486 0.0038002159 -0.0043432714 0.028724301 -17.757083 0 1570900 -17.757083 -17.757083 0.0011271004 0.011547814 -0.010096409 0.0019298963 -17.757083 0 1571000 -17.757083 -17.757083 -0.00020892511 0.0006930892 0.00011823825 -0.0014381028 -17.757083 0 1571100 -17.757083 -17.757083 0.00047525475 -0.00027310989 0.00080558382 0.00089329033 -17.757083 0 1571200 -17.757083 -17.757083 -5.4036018e-06 -4.4339907e-06 -7.945108e-06 -3.8317067e-06 -17.757083 0 1571256 -17.757083 -17.757083 -1.3965401e-08 -9.2511189e-09 -2.223778e-09 -3.0421305e-08 -17.757083 0 Loop time of 1.44925 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7570751473 -17.7570830879 -17.7570830879 Force two-norm initial, final = 0.0150651 6.85745e-09 Force max component initial, final = 0.0148053 1.42769e-09 Final line search alpha, max atom move = 0.5 7.13843e-10 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3728 | 1.3728 | 1.3728 | 0.0 | 94.72 Neigh | 0.0021291 | 0.0021291 | 0.0021291 | 0.0 | 0.15 Comm | 0.016948 | 0.016948 | 0.016948 | 0.0 | 1.17 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00077081 | 0.00077081 | 0.00077081 | 0.0 | 0.05 Other | | 0.05649 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571256 -17.757498 -17.757498 -0.56328896 0.20103087 -0.050813634 -1.8400841 -17.757498 0 1571300 -17.7575 -17.7575 -0.084805173 -0.15081855 -0.19676993 0.093172958 -17.7575 0 1571400 -17.7575 -17.7575 0.047959671 0.065176792 0.033683382 0.045018839 -17.7575 0 1571500 -17.7575 -17.7575 0.01903318 0.059376078 -0.015094757 0.012818221 -17.7575 0 1571600 -17.7575 -17.7575 -0.0075453687 0.015957182 -0.011313069 -0.027280218 -17.7575 0 1571700 -17.7575 -17.7575 -0.00082075113 -0.00044116701 -0.0038081239 0.0017870375 -17.7575 0 1571800 -17.7575 -17.7575 -0.00057633152 0.00091880856 -0.00028853676 -0.0023592664 -17.7575 0 1571900 -17.7575 -17.7575 -3.3003834e-05 -4.958833e-05 0.00010665767 -0.00015608084 -17.7575 0 1571962 -17.7575 -17.7575 -3.0551078e-09 4.8903702e-09 3.4444992e-07 -3.5850561e-07 -17.7575 0 Loop time of 1.46569 on 1 procs for 706 steps with 116 atoms 99.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7574981789 -17.757500449 -17.757500449 Force two-norm initial, final = 0.00800972 1.23323e-07 Force max component initial, final = 0.00785027 2.85767e-08 Final line search alpha, max atom move = 0.5 1.42883e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3899 | 1.3899 | 1.3899 | 0.0 | 94.83 Neigh | 0.00080895 | 0.00080895 | 0.00080895 | 0.0 | 0.06 Comm | 0.016999 | 0.016999 | 0.016999 | 0.0 | 1.16 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0007391 | 0.0007391 | 0.0007391 | 0.0 | 0.05 Other | | 0.05708 | | | 3.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1571962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1571962 -17.759084 -17.759084 -2.152157 0.66639636 -0.10630812 -7.0165594 -17.759084 0 1572000 -17.759115 -17.759115 -0.12486448 -0.1568254 -0.053865211 -0.16390285 -17.759115 0 1572100 -17.759117 -17.759117 -0.041787203 -0.021750847 -0.027022048 -0.076588715 -17.759117 0 1572200 -17.759117 -17.759117 -0.038535213 -0.033099135 -0.0649844 -0.017522102 -17.759117 0 1572300 -17.759117 -17.759117 -0.026342228 -0.086123123 0.003820339 0.0032760988 -17.759117 0 1572400 -17.759118 -17.759118 -0.00013610129 -6.9538473e-05 0.00054954612 -0.00088831153 -17.759118 0 1572500 -17.759118 -17.759118 -4.8666539e-05 -4.7520948e-05 -6.1470837e-05 -3.7007833e-05 -17.759118 0 1572590 -17.759118 -17.759118 -2.0622703e-05 -2.6117039e-05 9.1961795e-07 -3.6670688e-05 -17.759118 0 Loop time of 1.33228 on 1 procs for 628 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 = -17.7590841124 -17.7591177624 -17.7591177624 Force two-norm initial, final = 0.030492 1.92637e-07 Force max component initial, final = 0.0299337 1.56442e-07 Final line search alpha, max atom move = 1 1.56442e-07 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2608 | 1.2608 | 1.2608 | 0.0 | 94.64 Neigh | 0.0035555 | 0.0035555 | 0.0035555 | 0.0 | 0.27 Comm | 0.016274 | 0.016274 | 0.016274 | 0.0 | 1.22 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00067806 | 0.00067806 | 0.00067806 | 0.0 | 0.05 Other | | 0.05082 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1572590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572590 -17.76186 -17.76186 -3.720724 1.0860681 -0.15853989 -12.0897 -17.76186 0 1572600 -17.761932 -17.761932 -1.0153408 -1.0095644 0.36570453 -2.4021624 -17.761932 0 1572700 -17.761961 -17.761961 0.18747902 0.23616817 0.20051291 0.12575598 -17.761961 0 1572800 -17.761962 -17.761962 -0.11864793 -0.1298243 -0.096914195 -0.12920528 -17.761962 0 1572900 -17.761962 -17.761962 0.065967771 0.058663588 0.073566855 0.06567287 -17.761962 0 1573000 -17.761962 -17.761962 -0.0071612612 0.00028355505 -0.012800391 -0.0089669474 -17.761962 0 1573100 -17.761962 -17.761962 -0.0040699626 -0.013520127 0.0081806864 -0.0068704473 -17.761962 0 1573200 -17.761962 -17.761962 -0.00016227304 0.00030135165 -0.0003791919 -0.00040897886 -17.761962 0 1573270 -17.761962 -17.761962 -0.00016557421 -8.6246187e-05 -0.00037446265 -3.601379e-05 -17.761962 0 Loop time of 1.35351 on 1 procs for 680 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 = -17.7618603286 -17.7619622048 -17.7619622048 Force two-norm initial, final = 0.0525114 1.79899e-06 Force max component initial, final = 0.0515716 1.59713e-06 Final line search alpha, max atom move = 1 1.59713e-06 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2778 | 1.2778 | 1.2778 | 0.0 | 94.40 Neigh | 0.0057971 | 0.0057971 | 0.0057971 | 0.0 | 0.43 Comm | 0.016979 | 0.016979 | 0.016979 | 0.0 | 1.25 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00065327 | 0.00065327 | 0.00065327 | 0.0 | 0.05 Other | | 0.05217 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1573270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573270 -17.765873 -17.765873 -5.2834395 1.4382707 -0.20535087 -17.083238 -17.765873 0 1573300 -17.766057 -17.766057 1.2192836 2.3054366 -2.179759 3.5321733 -17.766057 0 1573400 -17.76608 -17.76608 0.030920998 -0.04212585 0.062723376 0.072165469 -17.76608 0 1573500 -17.76608 -17.76608 0.0099108515 0.026559815 0.0081913526 -0.0050186131 -17.76608 0 1573600 -17.76608 -17.76608 0.0056659762 -0.0035304021 0.0072966355 0.013231695 -17.76608 0 1573700 -17.76608 -17.76608 -0.00029374639 -0.00011711237 0.00036329489 -0.0011274217 -17.76608 0 1573800 -17.76608 -17.76608 -4.8258599e-05 -9.6768297e-05 -5.7429066e-05 9.4215651e-06 -17.76608 0 1573900 -17.76608 -17.76608 3.2728723e-06 1.2190298e-05 4.4776588e-05 -4.7148269e-05 -17.76608 0 1573954 -17.76608 -17.76608 1.1270757e-06 1.9129414e-06 1.0433895e-06 4.2489626e-07 -17.76608 0 Loop time of 1.46286 on 1 procs for 684 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 = -17.765872505 -17.76608007 -17.76608007 Force two-norm initial, final = 0.0741607 1.08978e-08 Force max component initial, final = 0.0728609 8.15673e-09 Final line search alpha, max atom move = 1 8.15673e-09 Iterations, force evaluations = 684 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3707 | 1.3707 | 1.3707 | 0.0 | 93.70 Neigh | 0.016977 | 0.016977 | 0.016977 | 0.0 | 1.16 Comm | 0.01921 | 0.01921 | 0.01921 | 0.0 | 1.31 Output | 0.00014138 | 0.00014138 | 0.00014138 | 0.0 | 0.01 Modify | 0.00067067 | 0.00067067 | 0.00067067 | 0.0 | 0.05 Other | | 0.05518 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1573954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573954 -17.771182 -17.771182 -6.8501221 1.6982341 -0.24117384 -22.007426 -17.771182 0 1574000 -17.771515 -17.771515 0.15912306 1.7275688 -0.54524398 -0.70495561 -17.771515 0 1574100 -17.771533 -17.771533 -0.65722144 -0.68129613 -0.59020808 -0.70016012 -17.771533 0 1574200 -17.771534 -17.771534 -0.096317067 -0.077657307 -0.19254807 -0.018745828 -17.771534 0 1574300 -17.771534 -17.771534 0.021993773 0.014048557 0.00035648331 0.051576279 -17.771534 0 1574400 -17.771534 -17.771534 0.003283305 0.005123923 0.0015307237 0.0031952685 -17.771534 0 1574500 -17.771534 -17.771534 -0.00042343564 -0.0011809484 -4.8879929e-05 -4.0478647e-05 -17.771534 0 1574600 -17.771534 -17.771534 -2.7841019e-07 -1.2473842e-07 1.0375557e-06 -1.7480479e-06 -17.771534 0 1574691 -17.771534 -17.771534 2.1528685e-07 4.997649e-07 7.4166819e-08 7.1928823e-08 -17.771534 0 Loop time of 1.52331 on 1 procs for 737 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7711821678 -17.7715339957 -17.7715339957 Force two-norm initial, final = 0.0954769 3.60181e-09 Force max component initial, final = 0.0938409 2.13032e-09 Final line search alpha, max atom move = 0.5 1.06516e-09 Iterations, force evaluations = 737 1471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4309 | 1.4309 | 1.4309 | 0.0 | 93.93 Neigh | 0.013329 | 0.013329 | 0.013329 | 0.0 | 0.87 Comm | 0.020742 | 0.020742 | 0.020742 | 0.0 | 1.36 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.05 Other | | 0.05749 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 32 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574691 -17.77789 -17.77789 -7.6897396 2.807363 -0.13878716 -25.737795 -17.77789 0 1574700 -17.778243 -17.778243 4.8751913 2.8726514 10.591067 1.1618559 -17.778243 0 1574800 -17.7784 -17.7784 -0.047733483 -0.11786834 0.020399385 -0.045731489 -17.7784 0 1574900 -17.778402 -17.778402 0.005301651 0.02706012 0.025402936 -0.036558104 -17.778402 0 1575000 -17.778402 -17.778402 -0.0010378085 -0.0031608031 -0.0059598792 0.0060072568 -17.778402 0 1575100 -17.778402 -17.778402 0.015464424 0.012782195 0.02442077 0.009190306 -17.778402 0 1575200 -17.778402 -17.778402 0.0010582953 0.00020307721 0.0013219707 0.0016498379 -17.778402 0 1575300 -17.778402 -17.778402 -5.6301363e-05 -3.7557117e-05 -0.00029223186 0.00016088489 -17.778402 0 1575397 -17.778402 -17.778402 -6.790386e-10 4.4480994e-08 -4.2760706e-08 -3.7574038e-09 -17.778402 0 Loop time of 1.48674 on 1 procs for 706 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7778901824 -17.7784024397 -17.7784024397 Force two-norm initial, final = 0.112068 1.00717e-09 Force max component initial, final = 0.109714 2.0879e-10 Final line search alpha, max atom move = 0.5 1.04395e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3893 | 1.3893 | 1.3893 | 0.0 | 93.44 Neigh | 0.020708 | 0.020708 | 0.020708 | 0.0 | 1.39 Comm | 0.019382 | 0.019382 | 0.019382 | 0.0 | 1.30 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.05 Other | | 0.05655 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3744 ave 3744 max 3744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1575397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575397 -17.786052 -17.786052 -10.010677 1.7718012 -0.25496418 -31.548867 -17.786052 0 1575400 -17.786097 -17.786097 2.3714827 -5.0849969 -2.5181225 14.717567 -17.786097 0 1575500 -17.786793 -17.786793 0.09500698 0.089434463 0.11495413 0.080632351 -17.786793 0 1575600 -17.786808 -17.786808 0.0058074002 0.0054410952 0.0055060182 0.0064750873 -17.786808 0 1575700 -17.786808 -17.786808 0.014608748 0.0031556838 0.012242504 0.028428055 -17.786808 0 1575800 -17.786808 -17.786808 -0.0002786791 -0.00041188322 -0.00011598018 -0.0003081739 -17.786808 0 1575900 -17.786808 -17.786808 0.00035721704 -0.00010387784 0.00021890261 0.00095662636 -17.786808 0 1575903 -17.786808 -17.786808 -8.2498447e-06 3.1123015e-05 -6.7692455e-05 1.1819906e-05 -17.786808 0 Loop time of 1.07646 on 1 procs for 506 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 = -17.7860521956 -17.7868083862 -17.7868083862 Force two-norm initial, final = 0.136651 3.87344e-07 Force max component initial, final = 0.134439 2.88345e-07 Final line search alpha, max atom move = 1 2.88345e-07 Iterations, force evaluations = 506 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99314 | 0.99314 | 0.99314 | 0.0 | 92.26 Neigh | 0.026688 | 0.026688 | 0.026688 | 0.0 | 2.48 Comm | 0.014267 | 0.014267 | 0.014267 | 0.0 | 1.33 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.05 Other | | 0.04173 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1575903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575903 -17.795766 -17.795766 -10.820844 2.5894886 -0.12637731 -34.925642 -17.795766 0 1576000 -17.796729 -17.796729 -0.53615655 -0.57319948 -0.63160686 -0.40366332 -17.796729 0 1576100 -17.796743 -17.796743 -0.05690317 -0.02357012 -0.090116899 -0.05702249 -17.796743 0 1576200 -17.796744 -17.796744 0.0029678087 0.022343207 -0.071353305 0.057913524 -17.796744 0 1576300 -17.796744 -17.796744 -0.0032718995 -0.0060847702 -0.0076192361 0.0038883079 -17.796744 0 1576400 -17.796744 -17.796744 -0.0076608902 -0.010172367 -0.0045139622 -0.0082963414 -17.796744 0 1576416 -17.796744 -17.796744 0.00015065983 -0.00018876059 -0.00057412426 0.0012148643 -17.796744 0 Loop time of 1.10684 on 1 procs for 513 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 = -17.7957661296 -17.7967436856 -17.7967436856 Force two-norm initial, final = 0.151533 6.66691e-06 Force max component initial, final = 0.148763 5.17474e-06 Final line search alpha, max atom move = 1 5.17474e-06 Iterations, force evaluations = 513 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0268 | 1.0268 | 1.0268 | 0.0 | 92.77 Neigh | 0.020881 | 0.020881 | 0.020881 | 0.0 | 1.89 Comm | 0.014406 | 0.014406 | 0.014406 | 0.0 | 1.30 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.05 Other | | 0.04414 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 52 Dangerous builds = 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 : 1576416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576416 -17.807015 -17.807015 -13.407384 0.6378507 0.10274756 -40.962751 -17.807015 0 1576500 -17.808294 -17.808294 -0.090815439 -0.055163139 -0.067843866 -0.14943931 -17.808294 0 1576600 -17.808318 -17.808318 -0.10426447 0.0067344839 -0.18129592 -0.13823197 -17.808318 0 1576700 -17.808318 -17.808318 0.025254282 0.15369145 -0.00027442126 -0.07765418 -17.808318 0 1576800 -17.808318 -17.808318 -0.014154122 0.024236403 -0.042634116 -0.024064653 -17.808318 0 1576900 -17.808318 -17.808318 -0.019843293 -0.021500159 -0.024318612 -0.013711108 -17.808318 0 1577000 -17.808318 -17.808318 -0.0017404865 -0.00091696041 -0.0065221177 0.0022176186 -17.808318 0 1577100 -17.808318 -17.808318 -0.00018346982 -0.00023272162 -0.00089930256 0.00058161473 -17.808318 0 1577107 -17.808318 -17.808318 0.00057434243 -0.0003651631 0.0014281791 0.00066001133 -17.808318 0 Loop time of 1.41848 on 1 procs for 691 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 = -17.8070149238 -17.808318272 -17.808318272 Force two-norm initial, final = 0.177022 7.93921e-06 Force max component initial, final = 0.174395 6.07725e-06 Final line search alpha, max atom move = 1 6.07725e-06 Iterations, force evaluations = 691 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3135 | 1.3135 | 1.3135 | 0.0 | 92.60 Neigh | 0.030952 | 0.030952 | 0.030952 | 0.0 | 2.18 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 1.34 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.05 Other | | 0.05423 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1577107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577107 -17.819899 -17.819899 -15.506949 -1.9677802 0.080556656 -44.633622 -17.819899 0 1577200 -17.821467 -17.821467 -0.28798027 -1.8059478 0.8317337 0.11027329 -17.821467 0 1577300 -17.82148 -17.82148 0.01332981 0.022308599 0.011202784 0.006478048 -17.82148 0 1577400 -17.82148 -17.82148 0.00060830414 -0.0017943985 0.0035969941 2.231683e-05 -17.82148 0 1577491 -17.82148 -17.82148 -0.00030955503 -0.00055168883 -0.00033126894 -4.570732e-05 -17.82148 0 Loop time of 0.834289 on 1 procs for 384 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 = -17.8198993307 -17.8214802784 -17.8214802784 Force two-norm initial, final = 0.193025 3.32499e-06 Force max component initial, final = 0.189916 2.34581e-06 Final line search alpha, max atom move = 1 2.34581e-06 Iterations, force evaluations = 384 765 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76179 | 0.76179 | 0.76179 | 0.0 | 91.31 Neigh | 0.028938 | 0.028938 | 0.028938 | 0.0 | 3.47 Comm | 0.011643 | 0.011643 | 0.011643 | 0.0 | 1.40 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.05 Other | | 0.03147 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 66 Dangerous builds = 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 : 1577491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577491 -17.834065 -17.834065 -15.707026 -2.2644064 0.69830728 -45.55498 -17.834065 0 1577500 -17.835201 -17.835201 -2.7320738 -0.78887668 -0.46428316 -6.9430615 -17.835201 0 1577600 -17.835769 -17.835769 0.29948778 0.10393109 1.1616933 -0.3671611 -17.835769 0 1577700 -17.835781 -17.835781 0.053952542 0.19558033 -0.059717596 0.025994896 -17.835781 0 1577800 -17.835782 -17.835782 -0.026853533 -0.029404962 -0.034358479 -0.016797157 -17.835782 0 1577900 -17.835782 -17.835782 0.0065619123 -0.0019713652 0.011158344 0.010498758 -17.835782 0 1578000 -17.835782 -17.835782 0.00049078 -0.00094067788 0.0033595105 -0.00094649259 -17.835782 0 1578100 -17.835782 -17.835782 6.8786115e-05 0.00025027175 -3.3584667e-05 -1.032874e-05 -17.835782 0 1578200 -17.835782 -17.835782 1.7766795e-06 0.00011366229 -5.4363652e-05 -5.3968598e-05 -17.835782 0 1578207 -17.835782 -17.835782 3.2315163e-07 3.2232805e-07 3.9252087e-06 -3.2780819e-06 -17.835782 0 Loop time of 1.48641 on 1 procs for 716 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8340647219 -17.8357817525 -17.8357817525 Force two-norm initial, final = 0.197166 1.63638e-07 Force max component initial, final = 0.193716 3.75921e-08 Final line search alpha, max atom move = 0.5 1.8796e-08 Iterations, force evaluations = 716 1429 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.389 | 1.389 | 1.389 | 0.0 | 93.45 Neigh | 0.021101 | 0.021101 | 0.021101 | 0.0 | 1.42 Comm | 0.018569 | 0.018569 | 0.018569 | 0.0 | 1.25 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00070667 | 0.00070667 | 0.00070667 | 0.0 | 0.05 Other | | 0.0569 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 59 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 : 1578207 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1578207 -17.84866 -17.84866 -15.084393 -2.2729666 1.7923705 -44.772583 -17.84866 0 1578300 -17.850327 -17.850327 1.7756813 0.80033673 4.1759353 0.35077196 -17.850327 0 1578400 -17.850345 -17.850345 0.37810278 -1.173052 -0.0093769381 2.3167373 -17.850345 0 1578500 -17.850349 -17.850349 0.16634674 0.30810354 0.23925808 -0.048321409 -17.850349 0 1578600 -17.850349 -17.850349 0.0011601022 -0.12938038 -0.079308162 0.21216885 -17.850349 0 1578700 -17.850349 -17.850349 -0.0084050177 0.022718876 0.08149605 -0.12942998 -17.850349 0 1578800 -17.850349 -17.850349 0.0048985327 0.0032294758 0.00074525485 0.010720867 -17.850349 0 1578900 -17.850349 -17.850349 -0.00010936138 -9.7789448e-05 0.00013393705 -0.00036423175 -17.850349 0 1579000 -17.850349 -17.850349 0.00029373472 0.0004796841 0.00027353853 0.00012798154 -17.850349 0 1579100 -17.850349 -17.850349 0.00026477209 6.3101305e-05 0.00029919932 0.00043201565 -17.850349 0 1579200 -17.850349 -17.850349 1.320645e-05 -0.00024959662 0.00023660088 5.2615097e-05 -17.850349 0 1579270 -17.850349 -17.850349 -1.0365827e-05 -1.0703091e-05 -1.021299e-05 -1.0181401e-05 -17.850349 0 Loop time of 2.24215 on 1 procs for 1063 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8486602129 -17.8503492175 -17.8503492175 Force two-norm initial, final = 0.193909 1.48397e-07 Force max component initial, final = 0.190272 4.54534e-08 Final line search alpha, max atom move = 0.5 2.27267e-08 Iterations, force evaluations = 1063 2125 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1023 | 2.1023 | 2.1023 | 0.0 | 93.76 Neigh | 0.025535 | 0.025535 | 0.025535 | 0.0 | 1.14 Comm | 0.02727 | 0.02727 | 0.02727 | 0.0 | 1.22 Output | 0.00019145 | 0.00019145 | 0.00019145 | 0.0 | 0.01 Modify | 0.0010865 | 0.0010865 | 0.0010865 | 0.0 | 0.05 Other | | 0.08579 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 63 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1579270 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579270 -17.862485 -17.862485 -14.372671 -5.1909115 2.9594908 -40.886591 -17.862485 0 1579300 -17.86371 -17.86371 -0.29327911 -1.1102469 0.55086534 -0.32045576 -17.86371 0 1579400 -17.8639 -17.8639 0.0030185753 -0.20759399 1.5247448 -1.3080951 -17.8639 0 1579500 -17.863905 -17.863905 -0.11199625 -0.01121569 -0.14733137 -0.17744168 -17.863905 0 1579600 -17.863905 -17.863905 0.094923736 0.040966799 0.2498474 -0.0060429949 -17.863905 0 1579700 -17.863906 -17.863906 0.00073734203 0.00032024091 0.001215712 0.00067607323 -17.863906 0 1579800 -17.863906 -17.863906 3.5451919e-06 -7.0511192e-06 3.4074042e-05 -1.6387348e-05 -17.863906 0 1579900 -17.863906 -17.863906 -1.0182374e-05 -1.0300872e-05 -1.4152528e-06 -1.8830998e-05 -17.863906 0 1579976 -17.863906 -17.863906 -1.4484283e-10 9.1559477e-10 -2.3694684e-09 1.0193451e-09 -17.863906 0 Loop time of 1.4884 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8624850088 -17.8639057692 -17.8639057692 Force two-norm initial, final = 0.178537 5.41126e-10 Force max component initial, final = 0.173656 1.39551e-10 Final line search alpha, max atom move = 0.5 6.97754e-11 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3751 | 1.3751 | 1.3751 | 0.0 | 92.39 Neigh | 0.035965 | 0.035965 | 0.035965 | 0.0 | 2.42 Comm | 0.019598 | 0.019598 | 0.019598 | 0.0 | 1.32 Output | 0.0001173 | 0.0001173 | 0.0001173 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.05 Other | | 0.0569 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 80 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 : 1579976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579976 -17.873793 -17.873793 -11.616024 -7.3544422 4.8610192 -32.35465 -17.873793 0 1580000 -17.874596 -17.874596 0.2526764 -0.7197203 0.72742744 0.75032206 -17.874596 0 1580100 -17.874717 -17.874717 0.36549743 0.3149635 0.16130308 0.62022571 -17.874717 0 1580200 -17.874721 -17.874721 0.029683758 0.138351 -0.0057319967 -0.043567728 -17.874721 0 1580300 -17.874721 -17.874721 -0.010784867 -0.046078023 -0.048922413 0.062645837 -17.874721 0 1580400 -17.874721 -17.874721 -0.0010671859 0.00087433662 -0.0022544463 -0.0018214481 -17.874721 0 1580500 -17.874721 -17.874721 0.00083814277 0.00035596714 0.0016706472 0.00048781398 -17.874721 0 1580600 -17.874721 -17.874721 0.00049835546 -0.00060405499 0.0010791753 0.0010199461 -17.874721 0 1580700 -17.874721 -17.874721 -1.2389299e-05 -9.5845642e-06 -8.4076292e-06 -1.9175703e-05 -17.874721 0 1580800 -17.874721 -17.874721 1.2902985e-05 1.5404844e-05 1.0903791e-05 1.2400319e-05 -17.874721 0 1580806 -17.874721 -17.874721 -3.3801556e-06 -1.837714e-05 -3.1954438e-05 4.0191111e-05 -17.874721 0 Loop time of 1.79809 on 1 procs for 830 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 = -17.8737933851 -17.8747212737 -17.8747212737 Force two-norm initial, final = 0.144774 2.3172e-07 Force max component initial, final = 0.137349 1.70635e-07 Final line search alpha, max atom move = 1 1.70635e-07 Iterations, force evaluations = 830 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6785 | 1.6785 | 1.6785 | 0.0 | 93.35 Neigh | 0.027715 | 0.027715 | 0.027715 | 0.0 | 1.54 Comm | 0.022388 | 0.022388 | 0.022388 | 0.0 | 1.25 Output | 0.00017953 | 0.00017953 | 0.00017953 | 0.0 | 0.01 Modify | 0.00092125 | 0.00092125 | 0.00092125 | 0.0 | 0.05 Other | | 0.06836 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3751 ave 3751 max 3751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 59 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 : 1580806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580806 -17.880863 -17.880863 -7.1936289 -9.2071205 7.1663589 -19.540125 -17.880863 0 1580900 -17.881165 -17.881165 0.077092626 0.38049376 0.22031104 -0.36952692 -17.881165 0 1581000 -17.881172 -17.881172 -0.33530052 -0.7228517 0.17578978 -0.45883963 -17.881172 0 1581100 -17.881175 -17.881175 0.22114487 0.21201019 0.39314663 0.058277787 -17.881175 0 1581200 -17.881181 -17.881181 0.040766971 0.20668285 0.046314584 -0.13069653 -17.881181 0 1581300 -17.881181 -17.881181 0.0074868863 0.01099034 -0.0097244218 0.021194741 -17.881181 0 1581400 -17.881181 -17.881181 0.00023637097 0.00043480614 0.00051532603 -0.00024101925 -17.881181 0 1581500 -17.881181 -17.881181 -2.9331435e-05 -2.7469485e-05 -1.3192948e-05 -4.7331871e-05 -17.881181 0 1581575 -17.881181 -17.881181 2.7718852e-05 1.9313335e-05 3.0297406e-05 3.3545815e-05 -17.881181 0 Loop time of 1.59442 on 1 procs for 769 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 = -17.8808625005 -17.881180967 -17.881180967 Force two-norm initial, final = 0.0979053 2.08801e-07 Force max component initial, final = 0.0829151 1.42355e-07 Final line search alpha, max atom move = 1 1.42355e-07 Iterations, force evaluations = 769 1535 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4968 | 1.4968 | 1.4968 | 0.0 | 93.88 Neigh | 0.015653 | 0.015653 | 0.015653 | 0.0 | 0.98 Comm | 0.019703 | 0.019703 | 0.019703 | 0.0 | 1.24 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00076723 | 0.00076723 | 0.00076723 | 0.0 | 0.05 Other | | 0.0614 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1581575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581575 -17.882597 -17.882597 -1.7166414 -10.169507 9.2958325 -4.2762498 -17.882597 0 1581600 -17.882619 -17.882619 -0.13395751 -0.23740395 -0.23716112 0.072692547 -17.882619 0 1581700 -17.882621 -17.882621 -0.020101443 -0.021649344 -0.011414684 -0.027240299 -17.882621 0 1581800 -17.882621 -17.882621 -0.0005235839 0.001513992 3.5821857e-05 -0.0031205656 -17.882621 0 1581900 -17.882621 -17.882621 0.0023432025 0.0064439767 0.00044148032 0.00014415049 -17.882621 0 1582000 -17.882621 -17.882621 0.00064618964 1.9148505e-05 -5.5578965e-05 0.0019749994 -17.882621 0 1582100 -17.882621 -17.882621 0.0011055502 0.0011284354 0.0012231248 0.00096509044 -17.882621 0 1582109 -17.882621 -17.882621 -8.5781737e-05 -9.2072133e-05 -0.00010020048 -6.5072595e-05 -17.882621 0 Loop time of 1.07339 on 1 procs for 534 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 = -17.8825974361 -17.8826205673 -17.8826205673 Force two-norm initial, final = 0.0613043 7.809e-07 Force max component initial, final = 0.0431429 4.24974e-07 Final line search alpha, max atom move = 1 4.24974e-07 Iterations, force evaluations = 534 1067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0156 | 1.0156 | 1.0156 | 0.0 | 94.62 Neigh | 0.0026143 | 0.0026143 | 0.0026143 | 0.0 | 0.24 Comm | 0.012901 | 0.012901 | 0.012901 | 0.0 | 1.20 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.05 Other | | 0.04163 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1582109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582109 -17.879646 -17.879646 3.364018 -10.112704 10.641448 9.5633104 -17.879646 0 1582200 -17.879725 -17.879725 -0.19952322 -0.062797668 -0.049199738 -0.48657227 -17.879725 0 1582300 -17.879726 -17.879726 0.050524946 0.026836145 0.078750039 0.045988654 -17.879726 0 1582400 -17.879726 -17.879726 0.001578869 0.0016085862 -0.00062589856 0.0037539194 -17.879726 0 1582488 -17.879726 -17.879726 0.0001117608 3.9576983e-06 9.9169826e-05 0.00023215487 -17.879726 0 Loop time of 0.781762 on 1 procs for 379 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 = -17.8796463208 -17.879725605 -17.879725605 Force two-norm initial, final = 0.0747498 1.27039e-06 Force max component initial, final = 0.0451428 9.84802e-07 Final line search alpha, max atom move = 1 9.84802e-07 Iterations, force evaluations = 379 757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7396 | 0.7396 | 0.7396 | 0.0 | 94.61 Neigh | 0.00212 | 0.00212 | 0.00212 | 0.0 | 0.27 Comm | 0.0091424 | 0.0091424 | 0.0091424 | 0.0 | 1.17 Output | 4.673e-05 | 4.673e-05 | 4.673e-05 | 0.0 | 0.01 Modify | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.05 Other | | 0.03049 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1582488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582488 -17.884642 -17.884642 -5.7368992 -1.0440375 -0.55302827 -15.613632 -17.884642 0 1582500 -17.884805 -17.884805 -1.4436946 0.075175404 -0.61038396 -3.7958752 -17.884805 0 1582600 -17.884841 -17.884841 -0.0077335174 -0.014704713 -0.024414381 0.015918542 -17.884841 0 1582700 -17.884841 -17.884841 -0.0030522805 0.0062351062 -0.010788794 -0.0046031539 -17.884841 0 1582791 -17.884841 -17.884841 0.00058871227 0.00082125984 0.00051193732 0.00043293965 -17.884841 0 Loop time of 0.628898 on 1 procs for 303 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 = -17.884641628 -17.8848414577 -17.8848414577 Force two-norm initial, final = 0.067681 5.09571e-06 Force max component initial, final = 0.0662419 3.4836e-06 Final line search alpha, max atom move = 1 3.4836e-06 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58828 | 0.58828 | 0.58828 | 0.0 | 93.54 Neigh | 0.0094547 | 0.0094547 | 0.0094547 | 0.0 | 1.50 Comm | 0.0077059 | 0.0077059 | 0.0077059 | 0.0 | 1.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.05 Other | | 0.02312 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1582791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582791 -17.879721 -17.879721 6.2989793 -9.1369279 11.760792 16.273073 -17.879721 0 1582800 -17.879867 -17.879867 0.55450419 0.44573776 0.43136279 0.78641202 -17.879867 0 1582900 -17.879927 -17.879927 -0.22175721 -0.27597562 0.027335187 -0.4166312 -17.879927 0 1583000 -17.879927 -17.879927 -0.066641842 0.034885853 -0.17559833 -0.059213047 -17.879927 0 1583100 -17.879927 -17.879927 -0.04471694 -0.091533871 -0.026705386 -0.015911563 -17.879927 0 1583200 -17.879927 -17.879927 -0.010321492 0.0066596885 -0.010823706 -0.026800459 -17.879927 0 1583300 -17.879927 -17.879927 -2.9519739e-05 -2.2620988e-05 -3.2830913e-05 -3.3107315e-05 -17.879927 0 1583400 -17.879927 -17.879927 -1.022489e-05 -1.2698642e-05 -3.3812691e-06 -1.4594758e-05 -17.879927 0 1583435 -17.879927 -17.879927 1.2145244e-07 1.2168768e-07 3.1714654e-07 -7.4476893e-08 -17.879927 0 Loop time of 1.24132 on 1 procs for 644 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8797210156 -17.8799271035 -17.8799271035 Force two-norm initial, final = 0.0945512 3.85835e-09 Force max component initial, final = 0.0690277 1.34527e-09 Final line search alpha, max atom move = 0.5 6.72637e-10 Iterations, force evaluations = 644 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1723 | 1.1723 | 1.1723 | 0.0 | 94.44 Neigh | 0.0074079 | 0.0074079 | 0.0074079 | 0.0 | 0.60 Comm | 0.014507 | 0.014507 | 0.014507 | 0.0 | 1.17 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.01 Modify | 0.00059938 | 0.00059938 | 0.00059938 | 0.0 | 0.05 Other | | 0.04641 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1583435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583435 -17.873145 -17.873145 7.5530837 -8.9605596 10.263195 21.356615 -17.873145 0 1583500 -17.873468 -17.873468 0.18820945 0.0021963717 0.026491993 0.53593999 -17.873468 0 1583600 -17.873482 -17.873482 -0.011943775 -0.0067459363 -0.0055953117 -0.023490078 -17.873482 0 1583700 -17.873482 -17.873482 -0.0082612285 0.013679871 0.010542028 -0.049005585 -17.873482 0 1583800 -17.873482 -17.873482 -0.011310189 -0.0057410466 -0.0022064363 -0.025983084 -17.873482 0 1583900 -17.873482 -17.873482 -0.019525548 -0.021440082 -0.012653527 -0.024483036 -17.873482 0 1584000 -17.873483 -17.873483 -0.006020476 -0.006813791 -0.010327797 -0.00091983991 -17.873483 0 1584100 -17.873483 -17.873483 -0.005302777 -0.009281048 -0.019217299 0.012590016 -17.873483 0 1584200 -17.873483 -17.873483 0.0012035907 0.0031123757 0.0023048155 -0.0018064191 -17.873483 0 1584300 -17.873483 -17.873483 -0.00019325548 0.0013130467 -0.0006257053 -0.0012671078 -17.873483 0 1584313 -17.873483 -17.873483 -9.5615245e-05 0.00022334167 -0.00022511547 -0.00028507193 -17.873483 0 Loop time of 1.7859 on 1 procs for 878 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 = -17.8731453844 -17.8734825034 -17.8734825034 Force two-norm initial, final = 0.108924 2.08702e-06 Force max component initial, final = 0.0906072 1.20936e-06 Final line search alpha, max atom move = 1 1.20936e-06 Iterations, force evaluations = 878 1751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.682 | 1.682 | 1.682 | 0.0 | 94.18 Neigh | 0.015458 | 0.015458 | 0.015458 | 0.0 | 0.87 Comm | 0.021617 | 0.021617 | 0.021617 | 0.0 | 1.21 Output | 0.00016379 | 0.00016379 | 0.00016379 | 0.0 | 0.01 Modify | 0.00087738 | 0.00087738 | 0.00087738 | 0.0 | 0.05 Other | | 0.06582 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1584313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584313 -17.866416 -17.866416 8.316808 -7.1578334 9.6371994 22.471058 -17.866416 0 1584400 -17.866789 -17.866789 -0.078582027 -0.1646476 -0.039511752 -0.031586725 -17.866789 0 1584500 -17.86679 -17.86679 -0.032958877 -0.017090939 -0.057574382 -0.02421131 -17.86679 0 1584600 -17.866791 -17.866791 0.0069428641 0.0047933941 0.007877839 0.0081573591 -17.866791 0 1584700 -17.866791 -17.866791 -0.0014548439 -0.0012535907 -0.0018751825 -0.0012357585 -17.866791 0 1584800 -17.866791 -17.866791 0.00026922638 0.00045786964 0.00088503046 -0.00053522094 -17.866791 0 1584900 -17.866791 -17.866791 0.00015658072 -0.00010268235 4.8580322e-05 0.0005238442 -17.866791 0 1584950 -17.866791 -17.866791 -8.7936352e-05 -0.00017222438 -0.00024306551 0.00015148083 -17.866791 0 Loop time of 1.2646 on 1 procs for 637 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 = -17.8664160705 -17.8667905492 -17.8667905492 Force two-norm initial, final = 0.109679 2.15598e-06 Force max component initial, final = 0.0953558 1.03165e-06 Final line search alpha, max atom move = 1 1.03165e-06 Iterations, force evaluations = 637 1273 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1876 | 1.1876 | 1.1876 | 0.0 | 93.91 Neigh | 0.013548 | 0.013548 | 0.013548 | 0.0 | 1.07 Comm | 0.015152 | 0.015152 | 0.015152 | 0.0 | 1.20 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.05 Other | | 0.04753 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 34 Dangerous builds = 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 : 1584950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584950 -17.860442 -17.860442 7.5197908 -5.5416531 7.8113856 20.28964 -17.860442 0 1585000 -17.86072 -17.86072 -0.35833838 -0.64109637 -2.5322455 2.0983267 -17.86072 0 1585100 -17.860736 -17.860736 0.081229304 0.039340828 -0.017125683 0.22147277 -17.860736 0 1585200 -17.860737 -17.860737 0.06175373 0.057680323 0.055266138 0.072314729 -17.860737 0 1585300 -17.860737 -17.860737 0.020461073 0.028133308 0.02233278 0.01091713 -17.860737 0 1585400 -17.860737 -17.860737 -0.002267997 -0.00451381 -0.0046811216 0.0023909405 -17.860737 0 1585500 -17.860737 -17.860737 -0.0017179605 -0.005741778 0.00013296604 0.00045493051 -17.860737 0 1585600 -17.860737 -17.860737 -0.00013179657 -0.00027076613 0.00025391214 -0.0003785357 -17.860737 0 1585661 -17.860737 -17.860737 -7.6034189e-08 -1.674434e-05 -2.0729962e-06 1.8589234e-05 -17.860737 0 Loop time of 1.47887 on 1 procs for 711 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.860441558 -17.8607368602 -17.8607368602 Force two-norm initial, final = 0.0966646 1.6563e-07 Force max component initial, final = 0.0861225 7.89018e-08 Final line search alpha, max atom move = 0.5 3.94509e-08 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.389 | 1.389 | 1.389 | 0.0 | 93.92 Neigh | 0.017048 | 0.017048 | 0.017048 | 0.0 | 1.15 Comm | 0.017598 | 0.017598 | 0.017598 | 0.0 | 1.19 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00071907 | 0.00071907 | 0.00071907 | 0.0 | 0.05 Other | | 0.05441 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1585661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585661 -17.855602 -17.855602 5.7193972 -4.6699409 5.533723 16.294409 -17.855602 0 1585700 -17.855782 -17.855782 0.052133207 0.030385106 -0.065003201 0.19101772 -17.855782 0 1585800 -17.855792 -17.855792 -0.027721453 -0.029516921 -0.034119727 -0.019527711 -17.855792 0 1585900 -17.855793 -17.855793 0.0054012506 0.013168888 0.014911916 -0.011877053 -17.855793 0 1586000 -17.855793 -17.855793 0.0010179814 -0.00066412658 -0.0010186162 0.0047366869 -17.855793 0 1586016 -17.855793 -17.855793 3.204675e-07 2.2373082e-06 -1.2535788e-06 -2.2326915e-08 -17.855793 0 Loop time of 0.762346 on 1 procs for 355 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8556023235 -17.8557926121 -17.8557926121 Force two-norm initial, final = 0.0768443 8.92443e-07 Force max component initial, final = 0.0691797 2.51953e-07 Final line search alpha, max atom move = 0.5 1.25977e-07 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71873 | 0.71873 | 0.71873 | 0.0 | 94.28 Neigh | 0.0056579 | 0.0056579 | 0.0056579 | 0.0 | 0.74 Comm | 0.008899 | 0.008899 | 0.008899 | 0.0 | 1.17 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.05 Other | | 0.02862 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1586016 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586016 -17.852172 -17.852172 4.300435 -2.684866 3.9978218 11.588349 -17.852172 0 1586100 -17.852268 -17.852268 -0.21884925 -0.21836011 -0.11083505 -0.32735259 -17.852268 0 1586200 -17.852268 -17.852268 -0.029491172 -0.051457588 0.014494016 -0.051509944 -17.852268 0 1586300 -17.852268 -17.852268 -0.021832826 3.7517823e-05 -0.056614625 -0.0089213697 -17.852268 0 1586400 -17.852268 -17.852268 -0.0055948005 -0.0073540449 -0.0038961667 -0.0055341901 -17.852268 0 1586500 -17.852268 -17.852268 -1.3645997e-06 -1.7558486e-06 -4.3889708e-07 -1.8990535e-06 -17.852268 0 Loop time of 1.11292 on 1 procs for 484 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 = -17.8521719786 -17.8522684451 -17.8522684451 Force two-norm initial, final = 0.0540959 1.90962e-08 Force max component initial, final = 0.0492082 8.06391e-09 Final line search alpha, max atom move = 1 8.06391e-09 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0505 | 1.0505 | 1.0505 | 0.0 | 94.39 Neigh | 0.0060329 | 0.0060329 | 0.0060329 | 0.0 | 0.54 Comm | 0.012987 | 0.012987 | 0.012987 | 0.0 | 1.17 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.01 Modify | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.05 Other | | 0.04269 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 16 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586500 -17.850227 -17.850227 2.3640671 -1.3713495 2.1563364 6.3072142 -17.850227 0 1586600 -17.850253 -17.850253 -0.055684163 -0.04762124 0.073298975 -0.19273022 -17.850253 0 1586700 -17.850254 -17.850254 -0.14964467 -0.1709438 -0.14645212 -0.13153809 -17.850254 0 1586800 -17.850255 -17.850255 -0.030814534 -0.0021889433 -0.0054207764 -0.084833883 -17.850255 0 1586900 -17.850255 -17.850255 -0.015537344 -0.081405795 0.042850631 -0.0080568677 -17.850255 0 1587000 -17.850255 -17.850255 -0.0034281794 -0.00068258954 -0.00041069823 -0.0091912505 -17.850255 0 1587100 -17.850255 -17.850255 -0.00054531152 0.0015946379 -0.00082702401 -0.0024035485 -17.850255 0 1587200 -17.850255 -17.850255 -0.00034933015 0.00074118694 -0.0013165729 -0.00047260451 -17.850255 0 1587289 -17.850255 -17.850255 -0.00011834479 -0.00022148375 -0.00024252908 0.00010897848 -17.850255 0 Loop time of 1.62946 on 1 procs for 789 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 = -17.850226846 -17.8502554968 -17.8502554968 Force two-norm initial, final = 0.0293336 1.5496e-06 Force max component initial, final = 0.0267862 1.03007e-06 Final line search alpha, max atom move = 1 1.03007e-06 Iterations, force evaluations = 789 1577 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5467 | 1.5467 | 1.5467 | 0.0 | 94.92 Neigh | 0.0020528 | 0.0020528 | 0.0020528 | 0.0 | 0.13 Comm | 0.018463 | 0.018463 | 0.018463 | 0.0 | 1.13 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00081062 | 0.00081062 | 0.00081062 | 0.0 | 0.05 Other | | 0.06128 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 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 : 1587289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587289 -17.849841 -17.849841 0.37300247 -0.13563867 0.35225544 0.90239064 -17.849841 0 1587300 -17.849841 -17.849841 -0.025331579 -0.0090316811 -0.055493205 -0.01146985 -17.849841 0 1587400 -17.849841 -17.849841 -0.00072413626 -0.00031568515 -0.0016627171 -0.00019400653 -17.849841 0 1587500 -17.849841 -17.849841 -0.00013138838 -5.0248765e-05 -0.00017663445 -0.00016728193 -17.849841 0 1587600 -17.849841 -17.849841 -4.8329805e-05 -2.345452e-05 -4.7688035e-05 -7.3846861e-05 -17.849841 0 1587700 -17.849841 -17.849841 -1.1440378e-06 -2.6652851e-06 -1.0193845e-06 2.525562e-07 -17.849841 0 1587800 -17.849841 -17.849841 -7.3181481e-08 -6.8182524e-08 -7.9459264e-08 -7.1902655e-08 -17.849841 0 1587824 -17.849841 -17.849841 4.1231297e-09 3.1014868e-09 2.7351716e-09 6.5327308e-09 -17.849841 0 Loop time of 1.14848 on 1 procs for 535 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 = -17.84984055 -17.8498410819 -17.8498410819 Force two-norm initial, final = 0.00420568 3.5937e-11 Force max component initial, final = 0.00383267 2.77461e-11 Final line search alpha, max atom move = 1 2.77461e-11 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0909 | 1.0909 | 1.0909 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013508 | 0.013508 | 0.013508 | 0.0 | 1.18 Output | 0.00010872 | 0.00010872 | 0.00010872 | 0.0 | 0.01 Modify | 0.00055313 | 0.00055313 | 0.00055313 | 0.0 | 0.05 Other | | 0.04346 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1587824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1587824 -17.851081 -17.851081 -1.6099517 1.3971945 -1.7880458 -4.4390039 -17.851081 0 1587900 -17.851097 -17.851097 0.0020851055 -0.0060639353 0.0090269903 0.0032922615 -17.851097 0 1588000 -17.851097 -17.851097 -0.00051240506 -0.0011629304 0.00075260776 -0.0011268926 -17.851097 0 1588100 -17.851097 -17.851097 0.0020805323 0.0026087668 0.0014059594 0.0022268707 -17.851097 0 1588200 -17.851097 -17.851097 -0.0022551153 5.5941242e-05 -0.0043453364 -0.0024759509 -17.851097 0 1588300 -17.851097 -17.851097 -0.00082080297 -0.0015950513 0.00052558416 -0.0013929418 -17.851097 0 1588400 -17.851097 -17.851097 -0.00022724466 -0.00018477405 -0.00066785103 0.00017089111 -17.851097 0 1588500 -17.851097 -17.851097 -1.4541703e-05 -4.9904686e-06 1.0089301e-05 -4.8723943e-05 -17.851097 0 1588523 -17.851097 -17.851097 3.5911743e-05 4.8024336e-05 4.8653431e-05 1.1057462e-05 -17.851097 0 Loop time of 1.46199 on 1 procs for 699 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 = -17.8510814289 -17.8510966669 -17.8510966669 Force two-norm initial, final = 0.0214827 2.99299e-07 Force max component initial, final = 0.0188537 2.06637e-07 Final line search alpha, max atom move = 1 2.06637e-07 Iterations, force evaluations = 699 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3864 | 1.3864 | 1.3864 | 0.0 | 94.83 Neigh | 0.002856 | 0.002856 | 0.002856 | 0.0 | 0.20 Comm | 0.018205 | 0.018205 | 0.018205 | 0.0 | 1.25 Output | 0.00015354 | 0.00015354 | 0.00015354 | 0.0 | 0.01 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.05 Other | | 0.05369 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1588523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588523 -17.853915 -17.853915 -3.4884829 2.2379748 -3.1756084 -9.527815 -17.853915 0 1588600 -17.853984 -17.853984 -0.042359705 -0.012457594 -0.039239036 -0.075382486 -17.853984 0 1588700 -17.853985 -17.853985 -0.013952141 0.0023164479 -0.029092176 -0.015080696 -17.853985 0 1588800 -17.853985 -17.853985 0.00024890764 0.00032303097 0.000491191 -6.7499038e-05 -17.853985 0 1588900 -17.853985 -17.853985 -1.1024486e-05 -1.6075161e-05 2.5599401e-05 -4.2597698e-05 -17.853985 0 1588931 -17.853985 -17.853985 -0.00013603241 -0.00027952103 -2.7262476e-05 -0.00010131371 -17.853985 0 Loop time of 0.888072 on 1 procs for 408 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 = -17.8539145471 -17.8539845429 -17.8539845429 Force two-norm initial, final = 0.0443705 1.27085e-06 Force max component initial, final = 0.0404653 1.18697e-06 Final line search alpha, max atom move = 1 1.18697e-06 Iterations, force evaluations = 408 814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83773 | 0.83773 | 0.83773 | 0.0 | 94.33 Neigh | 0.0068378 | 0.0068378 | 0.0068378 | 0.0 | 0.77 Comm | 0.010823 | 0.010823 | 0.010823 | 0.0 | 1.22 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.01 Modify | 0.0004046 | 0.0004046 | 0.0004046 | 0.0 | 0.05 Other | | 0.0322 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588931 -17.858169 -17.858169 -4.7693468 4.0492549 -4.4772431 -13.880052 -17.858169 0 1589000 -17.858319 -17.858319 -0.12387779 0.032139734 -0.14427021 -0.25950288 -17.858319 0 1589100 -17.858321 -17.858321 -0.002032827 0.032427818 -0.01634877 -0.022177528 -17.858321 0 1589200 -17.858321 -17.858321 -0.00085008683 -0.0010102825 -0.00086032293 -0.00067965502 -17.858321 0 1589300 -17.858321 -17.858321 -9.9172373e-05 -0.00013622288 -0.00016699682 5.7025799e-06 -17.858321 0 1589400 -17.858321 -17.858321 -1.092502e-05 0.00011636452 4.5156176e-05 -0.00019429576 -17.858321 0 1589409 -17.858321 -17.858321 4.5049022e-06 1.3358641e-05 -5.6538101e-06 5.8098752e-06 -17.858321 0 Loop time of 0.989629 on 1 procs for 478 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 = -17.8581689864 -17.8583207395 -17.8583207395 Force two-norm initial, final = 0.065251 7.77652e-08 Force max component initial, final = 0.0589427 5.67159e-08 Final line search alpha, max atom move = 1 5.67159e-08 Iterations, force evaluations = 478 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93078 | 0.93078 | 0.93078 | 0.0 | 94.05 Neigh | 0.0095017 | 0.0095017 | 0.0095017 | 0.0 | 0.96 Comm | 0.01241 | 0.01241 | 0.01241 | 0.0 | 1.25 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.01 Modify | 0.00051141 | 0.00051141 | 0.00051141 | 0.0 | 0.05 Other | | 0.03633 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1589409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589409 -17.863671 -17.863671 -5.749242 5.5824709 -6.1807299 -16.649467 -17.863671 0 1589500 -17.863905 -17.863905 0.29868687 0.30528367 -0.28621286 0.87698978 -17.863905 0 1589600 -17.863907 -17.863907 0.051965893 0.052382214 0.011321384 0.092194081 -17.863907 0 1589700 -17.863907 -17.863907 -0.0029658555 -0.0012276255 -0.0074088371 -0.00026110387 -17.863907 0 1589767 -17.863907 -17.863907 -0.00081757095 -0.0012567993 -0.00056475825 -0.00063115531 -17.863907 0 Loop time of 0.731549 on 1 procs for 358 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 = -17.8636706892 -17.8639070174 -17.8639070174 Force two-norm initial, final = 0.0802992 6.44588e-06 Force max component initial, final = 0.0706921 5.3347e-06 Final line search alpha, max atom move = 1 5.3347e-06 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68345 | 0.68345 | 0.68345 | 0.0 | 93.42 Neigh | 0.010657 | 0.010657 | 0.010657 | 0.0 | 1.46 Comm | 0.0094268 | 0.0094268 | 0.0094268 | 0.0 | 1.29 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.01 Modify | 0.00035977 | 0.00035977 | 0.00035977 | 0.0 | 0.05 Other | | 0.02759 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1589767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589767 -17.869993 -17.869993 -8.8234285 4.3901964 -8.9435604 -21.916922 -17.869993 0 1589800 -17.870322 -17.870322 -1.9741262 -1.7000336 -1.733989 -2.488356 -17.870322 0 1589900 -17.870351 -17.870351 0.11437812 0.065723871 0.25782035 0.019590126 -17.870351 0 1590000 -17.870351 -17.870351 -0.007061702 0.01577922 0.035780562 -0.072744889 -17.870351 0 1590100 -17.870351 -17.870351 -0.024481147 0.016703794 -0.063332701 -0.026814534 -17.870351 0 1590200 -17.870352 -17.870352 0.0090566454 -0.0030327933 0.01258327 0.01761946 -17.870352 0 1590300 -17.870352 -17.870352 0.00080429128 0.0099525289 0.00095453338 -0.0084941884 -17.870352 0 1590400 -17.870352 -17.870352 -0.0024637069 -0.00310472 -0.0039236617 -0.00036273897 -17.870352 0 1590500 -17.870352 -17.870352 0.01589852 0.0094022206 0.012961192 0.025332148 -17.870352 0 1590600 -17.870352 -17.870352 3.994111e-05 5.7967551e-05 5.5019605e-05 6.8361724e-06 -17.870352 0 1590692 -17.870352 -17.870352 3.7079235e-06 3.1146749e-06 1.4284266e-06 6.580669e-06 -17.870352 0 Loop time of 1.88754 on 1 procs for 925 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 = -17.8699931657 -17.8703515403 -17.8703515403 Force two-norm initial, final = 0.103552 3.16297e-08 Force max component initial, final = 0.0930395 2.79364e-08 Final line search alpha, max atom move = 1 2.79364e-08 Iterations, force evaluations = 925 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7759 | 1.7759 | 1.7759 | 0.0 | 94.09 Neigh | 0.015573 | 0.015573 | 0.015573 | 0.0 | 0.83 Comm | 0.023939 | 0.023939 | 0.023939 | 0.0 | 1.27 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.01 Modify | 0.00093722 | 0.00093722 | 0.00093722 | 0.0 | 0.05 Other | | 0.07097 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1590692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590692 -17.876617 -17.876617 -7.020096 7.6231078 -8.7245803 -19.958815 -17.876617 0 1590700 -17.876839 -17.876839 1.1913973 0.031462305 1.6088799 1.9338497 -17.876839 0 1590800 -17.87695 -17.87695 -0.0039263182 -0.0031631971 -0.022701727 0.014085969 -17.87695 0 1590900 -17.876951 -17.876951 0.00023675681 -0.00013963719 0.012517569 -0.011667661 -17.876951 0 1591000 -17.876951 -17.876951 0.00072190808 0.0096781667 0.0012938812 -0.0088063237 -17.876951 0 1591100 -17.876951 -17.876951 -0.00063772202 -0.00045242738 -0.00046781761 -0.00099292105 -17.876951 0 1591101 -17.876951 -17.876951 -1.5809644e-05 -0.0001103833 -1.4755486e-06 6.4429914e-05 -17.876951 0 Loop time of 0.803944 on 1 procs for 409 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 = -17.8766174098 -17.8769512831 -17.8769512831 Force two-norm initial, final = 0.0992994 7.42263e-07 Force max component initial, final = 0.0847033 4.68263e-07 Final line search alpha, max atom move = 1 4.68263e-07 Iterations, force evaluations = 409 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75115 | 0.75115 | 0.75115 | 0.0 | 93.43 Neigh | 0.012107 | 0.012107 | 0.012107 | 0.0 | 1.51 Comm | 0.01046 | 0.01046 | 0.01046 | 0.0 | 1.30 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.05 Other | | 0.02975 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591101 -17.882198 -17.882198 -5.7536559 9.1206486 -9.7813553 -16.600261 -17.882198 0 1591200 -17.882424 -17.882424 -0.94958555 -1.5391519 -0.88522698 -0.42437775 -17.882424 0 1591300 -17.882428 -17.882428 -0.21159356 -0.29578607 -0.16098667 -0.17800795 -17.882428 0 1591400 -17.882429 -17.882429 -0.11334703 -0.084491968 -0.056131741 -0.19941738 -17.882429 0 1591500 -17.882432 -17.882432 0.041697292 0.047637519 0.049602956 0.027851402 -17.882432 0 1591600 -17.882432 -17.882432 -0.0071978597 -0.0049600883 -0.0029668035 -0.013666687 -17.882432 0 1591700 -17.882432 -17.882432 -0.00015341972 7.3376822e-05 -0.00010151178 -0.00043212421 -17.882432 0 1591800 -17.882432 -17.882432 -0.00022170896 -0.00051101894 -0.00034258335 0.00018847541 -17.882432 0 1591806 -17.882432 -17.882432 -3.06727e-08 1.2497498e-06 -2.2961308e-06 9.5436286e-07 -17.882432 0 Loop time of 1.4045 on 1 procs for 705 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 = -17.882198369 -17.882432314 -17.882432314 Force two-norm initial, final = 0.091484 1.28074e-07 Force max component initial, final = 0.0704335 2.0331e-08 Final line search alpha, max atom move = 1 2.0331e-08 Iterations, force evaluations = 705 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3196 | 1.3196 | 1.3196 | 0.0 | 93.96 Neigh | 0.013436 | 0.013436 | 0.013436 | 0.0 | 0.96 Comm | 0.017607 | 0.017607 | 0.017607 | 0.0 | 1.25 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00067949 | 0.00067949 | 0.00067949 | 0.0 | 0.05 Other | | 0.05298 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3821 ave 3821 max 3821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 36 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591806 -17.885205 -17.885205 -3.5395803 9.2204842 -10.948485 -8.8907403 -17.885205 0 1591900 -17.885275 -17.885275 -0.35948234 -0.20121576 -0.61520252 -0.26202875 -17.885275 0 1592000 -17.885277 -17.885277 0.10579289 -0.18649814 0.22111903 0.28275777 -17.885277 0 1592100 -17.885279 -17.885279 -0.091478397 -0.011956489 -0.2017954 -0.060683299 -17.885279 0 1592200 -17.885279 -17.885279 -0.0074316328 -0.013665788 -0.013164519 0.0045354082 -17.885279 0 1592300 -17.885279 -17.885279 -0.0037572394 -0.013447704 -0.0048346241 0.0070106097 -17.885279 0 1592400 -17.885279 -17.885279 -0.0043761687 -0.0038739798 -0.00015093631 -0.0091035899 -17.885279 0 1592500 -17.885279 -17.885279 -0.00040414027 -6.7591962e-05 -0.00028144613 -0.00086338271 -17.885279 0 1592600 -17.885279 -17.885279 -0.00011393873 -0.00017334728 -0.00038208792 0.00021361902 -17.885279 0 1592619 -17.885279 -17.885279 -0.00021470735 -0.00050475105 -0.00065133653 0.00051196555 -17.885279 0 Loop time of 1.66597 on 1 procs for 813 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 = -17.8852050792 -17.8852790378 -17.8852790378 Force two-norm initial, final = 0.0718642 4.12358e-06 Force max component initial, final = 0.0464452 2.76338e-06 Final line search alpha, max atom move = 1 2.76338e-06 Iterations, force evaluations = 813 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5802 | 1.5802 | 1.5802 | 0.0 | 94.85 Neigh | 0.0031848 | 0.0031848 | 0.0031848 | 0.0 | 0.19 Comm | 0.019654 | 0.019654 | 0.019654 | 0.0 | 1.18 Output | 0.00015926 | 0.00015926 | 0.00015926 | 0.0 | 0.01 Modify | 0.00080848 | 0.00080848 | 0.00080848 | 0.0 | 0.05 Other | | 0.06199 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1592619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592619 -17.883859 -17.883859 1.7018923 11.19096 -10.426078 4.3407958 -17.883859 0 1592700 -17.883884 -17.883884 0.053232885 -0.0088760286 0.096610492 0.071964191 -17.883884 0 1592800 -17.883884 -17.883884 -0.0037095775 0.013439751 -0.0058658667 -0.018702617 -17.883884 0 1592900 -17.883884 -17.883884 -0.0010267475 -0.0019869144 -0.0011719008 7.8572539e-05 -17.883884 0 1593000 -17.883884 -17.883884 0.00066712019 0.0010766737 0.0001101849 0.00081450195 -17.883884 0 1593036 -17.883884 -17.883884 -0.00024892181 3.4731711e-05 -0.00027499754 -0.00050649962 -17.883884 0 Loop time of 0.850141 on 1 procs for 417 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 = -17.8838587041 -17.8838838339 -17.8838838339 Force two-norm initial, final = 0.0675367 2.49184e-06 Force max component initial, final = 0.0474689 2.1484e-06 Final line search alpha, max atom move = 1 2.1484e-06 Iterations, force evaluations = 417 833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80541 | 0.80541 | 0.80541 | 0.0 | 94.74 Neigh | 0.0021613 | 0.0021613 | 0.0021613 | 0.0 | 0.25 Comm | 0.0096202 | 0.0096202 | 0.0096202 | 0.0 | 1.13 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.05 Other | | 0.03246 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593036 -17.87713 -17.87713 7.8386068 11.231982 -8.909079 21.192917 -17.87713 0 1593100 -17.877461 -17.877461 0.074991448 0.068035703 0.087687079 0.069251562 -17.877461 0 1593200 -17.877468 -17.877468 0.030976714 -0.037681934 0.084039169 0.046572907 -17.877468 0 1593300 -17.877469 -17.877469 -0.031290125 -0.053675331 -0.057216656 0.017021613 -17.877469 0 1593400 -17.877469 -17.877469 0.0027729678 -0.0076357018 0.0011220199 0.014832585 -17.877469 0 1593500 -17.877469 -17.877469 0.0013828358 -0.00062306379 -0.0027800337 0.007551605 -17.877469 0 1593600 -17.877469 -17.877469 0.0001501712 0.00061388732 -0.0013331918 0.0011698181 -17.877469 0 1593700 -17.877469 -17.877469 9.7654155e-05 0.00083427842 -0.00073933839 0.00019802243 -17.877469 0 1593744 -17.877469 -17.877469 6.0418918e-06 -1.4989967e-05 2.5240533e-05 7.8751091e-06 -17.877469 0 Loop time of 1.47576 on 1 procs for 708 steps with 116 atoms 98.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8771299821 -17.8774685241 -17.8774685241 Force two-norm initial, final = 0.109965 4.00396e-07 Force max component initial, final = 0.0898987 1.07114e-07 Final line search alpha, max atom move = 1 1.07114e-07 Iterations, force evaluations = 708 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3879 | 1.3879 | 1.3879 | 0.0 | 94.05 Neigh | 0.014331 | 0.014331 | 0.014331 | 0.0 | 0.97 Comm | 0.01735 | 0.01735 | 0.01735 | 0.0 | 1.18 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.05 Other | | 0.0553 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 1593744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593744 -17.86556 -17.86556 13.789173 10.01046 -6.741149 38.098207 -17.86556 0 1593800 -17.866543 -17.866543 -0.091224637 0.45318433 0.39321125 -1.1200695 -17.866543 0 1593900 -17.866584 -17.866584 0.67437488 0.92329172 0.60882612 0.4910068 -17.866584 0 1594000 -17.866587 -17.866587 -0.023721286 -0.039491968 0.22583536 -0.25750725 -17.866587 0 1594100 -17.866588 -17.866588 0.061350844 0.14074683 -0.22841363 0.27171934 -17.866588 0 1594200 -17.866589 -17.866589 0.0081667893 0.0047858566 0.016741961 0.0029725502 -17.866589 0 1594300 -17.866589 -17.866589 0.00076906765 0.021220167 0.0033867984 -0.022299763 -17.866589 0 1594400 -17.866589 -17.866589 -0.018913876 -0.01503197 -0.011138774 -0.030570885 -17.866589 0 1594500 -17.866589 -17.866589 -0.0013707685 -0.00087288601 -0.0014865845 -0.0017528351 -17.866589 0 1594580 -17.866589 -17.866589 -5.8786502e-05 4.6663527e-05 -0.00011022909 -0.00011279395 -17.866589 0 Loop time of 1.75762 on 1 procs for 836 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 = -17.8655600884 -17.8665892917 -17.8665892917 Force two-norm initial, final = 0.17247 7.11097e-07 Force max component initial, final = 0.161645 4.78528e-07 Final line search alpha, max atom move = 1 4.78528e-07 Iterations, force evaluations = 836 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6486 | 1.6486 | 1.6486 | 0.0 | 93.80 Neigh | 0.022033 | 0.022033 | 0.022033 | 0.0 | 1.25 Comm | 0.020979 | 0.020979 | 0.020979 | 0.0 | 1.19 Output | 0.00014019 | 0.00014019 | 0.00014019 | 0.0 | 0.01 Modify | 0.00081635 | 0.00081635 | 0.00081635 | 0.0 | 0.05 Other | | 0.06509 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1594580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594580 -17.851292 -17.851292 18.278251 7.9475358 -3.8541594 50.741378 -17.851292 0 1594600 -17.85274 -17.85274 0.92065236 1.170305 1.0528771 0.53877499 -17.85274 0 1594700 -17.852981 -17.852981 0.23971669 0.60695611 0.093172537 0.019021419 -17.852981 0 1594800 -17.852986 -17.852986 -0.015735892 0.011096645 0.040315272 -0.098619592 -17.852986 0 1594900 -17.852986 -17.852986 0.10553515 0.097150184 0.12236041 0.097094848 -17.852986 0 1595000 -17.852987 -17.852987 0.0044608929 -0.012204793 0.011307015 0.014280457 -17.852987 0 1595100 -17.852987 -17.852987 0.021036347 0.018462013 0.041837764 0.0028092649 -17.852987 0 1595200 -17.852987 -17.852987 0.0020833073 0.0060309203 0.0052510444 -0.0050320427 -17.852987 0 1595300 -17.852987 -17.852987 -0.0060602996 0.0044216102 -0.010620561 -0.011981949 -17.852987 0 1595391 -17.852987 -17.852987 3.6868372e-05 -6.0562351e-05 -0.00032614602 0.00049731349 -17.852987 0 Loop time of 1.74658 on 1 procs for 811 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 = -17.8512919398 -17.8529867891 -17.8529867891 Force two-norm initial, final = 0.222533 4.54945e-06 Force max component initial, final = 0.21538 2.11072e-06 Final line search alpha, max atom move = 1 2.11072e-06 Iterations, force evaluations = 811 1621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6358 | 1.6358 | 1.6358 | 0.0 | 93.65 Neigh | 0.024296 | 0.024296 | 0.024296 | 0.0 | 1.39 Comm | 0.021024 | 0.021024 | 0.021024 | 0.0 | 1.20 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.0008235 | 0.0008235 | 0.0008235 | 0.0 | 0.05 Other | | 0.06454 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1595391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595391 -17.836175 -17.836175 18.743344 3.2146648 -3.2548342 56.270201 -17.836175 0 1595400 -17.837602 -17.837602 2.0411633 5.2777216 4.7594437 -3.9136753 -17.837602 0 1595500 -17.838194 -17.838194 -0.21517214 -0.27787709 -0.48161141 0.11397208 -17.838194 0 1595600 -17.83821 -17.83821 0.018907343 0.020787448 0.024299666 0.011634916 -17.83821 0 1595700 -17.83821 -17.83821 -0.019548072 -0.018608895 -0.0096290841 -0.030406237 -17.83821 0 1595800 -17.83821 -17.83821 0.0068430572 0.028710374 0.013237374 -0.021418577 -17.83821 0 1595900 -17.83821 -17.83821 -7.2490311e-05 7.8254208e-05 -2.7316219e-05 -0.00026840892 -17.83821 0 Loop time of 1.09724 on 1 procs for 509 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8361752647 -17.8382103031 -17.8382103031 Force two-norm initial, final = 0.244131 1.22053e-06 Force max component initial, final = 0.238973 1.13978e-06 Final line search alpha, max atom move = 1 1.13978e-06 Iterations, force evaluations = 509 1017 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0144 | 1.0144 | 1.0144 | 0.0 | 92.45 Neigh | 0.028039 | 0.028039 | 0.028039 | 0.0 | 2.56 Comm | 0.014128 | 0.014128 | 0.014128 | 0.0 | 1.29 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.05 Other | | 0.0401 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 65 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595900 -17.821538 -17.821538 19.592536 1.6212387 -1.6820336 58.838404 -17.821538 0 1596000 -17.823638 -17.823638 -1.7692164 -2.488822 -0.95582749 -1.8629996 -17.823638 0 1596100 -17.823657 -17.823657 0.16856599 0.088949965 0.21937219 0.19737582 -17.823657 0 1596200 -17.823657 -17.823657 0.055407793 -0.020486501 0.086207172 0.10050271 -17.823657 0 1596300 -17.823658 -17.823658 -0.0019659837 0.022109519 0.028863938 -0.056871408 -17.823658 0 1596400 -17.823658 -17.823658 -0.014572301 0.00053680931 -0.015533435 -0.028720278 -17.823658 0 1596500 -17.823658 -17.823658 -0.0062584054 -0.0071546657 -0.0037789217 -0.0078416287 -17.823658 0 1596600 -17.823658 -17.823658 -0.0050900324 -0.0049989253 -0.009818164 -0.00045300806 -17.823658 0 1596700 -17.823658 -17.823658 -3.7695445e-05 0.0005210888 -0.0011401918 0.00050601665 -17.823658 0 1596800 -17.823658 -17.823658 -4.7962948e-05 0.0003328197 -0.00061774809 0.00014103955 -17.823658 0 1596900 -17.823658 -17.823658 -5.7745469e-05 0.00037630967 -0.00059868891 4.9142832e-05 -17.823658 0 1596971 -17.823658 -17.823658 2.7820203e-05 7.1317693e-05 1.9987187e-05 -7.8442713e-06 -17.823658 0 Loop time of 2.25089 on 1 procs for 1071 steps with 116 atoms 99.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8215382246 -17.8236575595 -17.8236575595 Force two-norm initial, final = 0.254529 6.12036e-07 Force max component initial, final = 0.250021 3.03277e-07 Final line search alpha, max atom move = 0.5 1.51639e-07 Iterations, force evaluations = 1071 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1065 | 2.1065 | 2.1065 | 0.0 | 93.59 Neigh | 0.032766 | 0.032766 | 0.032766 | 0.0 | 1.46 Comm | 0.027484 | 0.027484 | 0.027484 | 0.0 | 1.22 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.01 Modify | 0.0010726 | 0.0010726 | 0.0010726 | 0.0 | 0.05 Other | | 0.08289 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1596971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596971 -17.80832 -17.80832 19.069157 1.5570664 -0.86404628 56.514451 -17.80832 0 1597000 -17.810054 -17.810054 -1.263347 -1.3633252 -0.9801673 -1.4465485 -17.810054 0 1597100 -17.810244 -17.810244 -0.68878872 -0.60478792 -0.50132911 -0.96024915 -17.810244 0 1597200 -17.81025 -17.81025 -0.046325601 -0.056719228 0.012810506 -0.095068081 -17.81025 0 1597300 -17.81025 -17.81025 0.045864443 0.089067961 0.018541106 0.029984263 -17.81025 0 1597400 -17.810251 -17.810251 0.0026912105 0.0011330981 0.020373573 -0.013433039 -17.810251 0 1597500 -17.810251 -17.810251 0.0017977703 0.00022371383 0.00068637716 0.00448322 -17.810251 0 1597600 -17.810251 -17.810251 -0.00021375973 -0.00019877346 -2.6639892e-05 -0.00041586583 -17.810251 0 1597627 -17.810251 -17.810251 4.2499378e-06 2.9012444e-06 -1.985179e-05 2.9700359e-05 -17.810251 0 Loop time of 1.36512 on 1 procs for 656 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 = -17.8083200797 -17.8102506916 -17.8102506916 Force two-norm initial, final = 0.24442 1.75011e-07 Force max component initial, final = 0.240296 1.26281e-07 Final line search alpha, max atom move = 1 1.26281e-07 Iterations, force evaluations = 656 1311 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2638 | 1.2638 | 1.2638 | 0.0 | 92.58 Neigh | 0.031984 | 0.031984 | 0.031984 | 0.0 | 2.34 Comm | 0.017669 | 0.017669 | 0.017669 | 0.0 | 1.29 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00064874 | 0.00064874 | 0.00064874 | 0.0 | 0.05 Other | | 0.05088 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1597627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597627 -17.796741 -17.796741 16.397462 -1.7165485 -0.49605499 51.404989 -17.796741 0 1597700 -17.798286 -17.798286 -0.13567504 -0.23472392 -0.18468435 0.01238315 -17.798286 0 1597800 -17.798325 -17.798325 0.083140876 0.1933128 -0.0044783021 0.06058813 -17.798325 0 1597900 -17.798325 -17.798325 0.0015260882 0.0022190241 0.00180223 0.00055701069 -17.798325 0 1598000 -17.798325 -17.798325 -0.004790343 -0.0068234483 -0.0088546132 0.0013070324 -17.798325 0 1598100 -17.798325 -17.798325 5.4148355e-05 -0.00013565154 6.7459131e-05 0.00023063747 -17.798325 0 1598200 -17.798325 -17.798325 2.7648959e-07 2.528114e-06 4.7922344e-06 -6.4908796e-06 -17.798325 0 1598300 -17.798325 -17.798325 -2.2836295e-06 -8.3197827e-07 -3.794154e-06 -2.2247562e-06 -17.798325 0 1598331 -17.798325 -17.798325 2.2644915e-07 2.1344418e-07 3.827825e-07 8.3120788e-08 -17.798325 0 Loop time of 1.41735 on 1 procs for 704 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 = -17.7967408477 -17.7983248914 -17.7983248914 Force two-norm initial, final = 0.222365 1.99577e-09 Force max component initial, final = 0.218708 1.62939e-09 Final line search alpha, max atom move = 1 1.62939e-09 Iterations, force evaluations = 704 1407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3238 | 1.3238 | 1.3238 | 0.0 | 93.40 Neigh | 0.021327 | 0.021327 | 0.021327 | 0.0 | 1.50 Comm | 0.018185 | 0.018185 | 0.018185 | 0.0 | 1.28 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00065875 | 0.00065875 | 0.00065875 | 0.0 | 0.05 Other | | 0.05327 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1598331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598331 -17.786719 -17.786719 13.886836 -2.4620935 -0.45091355 44.573516 -17.786719 0 1598400 -17.7879 -17.7879 -0.85721492 -2.0268743 -2.0262489 1.4814785 -17.7879 0 1598500 -17.787944 -17.787944 -0.072220637 -0.15008802 0.071015033 -0.13758892 -17.787944 0 1598600 -17.787946 -17.787946 0.014754183 0.028878691 0.020606047 -0.0052221875 -17.787946 0 1598700 -17.787946 -17.787946 -0.0043329969 -0.0017130444 -0.0015522379 -0.0097337084 -17.787946 0 1598800 -17.787946 -17.787946 0.0012595341 -0.00013604135 0.00097105494 0.0029435886 -17.787946 0 1598900 -17.787946 -17.787946 4.6501959e-05 0.00022957321 0.00018636091 -0.00027642824 -17.787946 0 1598917 -17.787946 -17.787946 -0.00012203659 0.00028656412 0.00037846269 -0.0010311366 -17.787946 0 Loop time of 1.21615 on 1 procs for 586 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 = -17.7867186427 -17.7879459285 -17.7879459285 Force two-norm initial, final = 0.193122 4.90374e-06 Force max component initial, final = 0.189748 4.38946e-06 Final line search alpha, max atom move = 1 4.38946e-06 Iterations, force evaluations = 586 1171 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1248 | 1.1248 | 1.1248 | 0.0 | 92.49 Neigh | 0.028833 | 0.028833 | 0.028833 | 0.0 | 2.37 Comm | 0.016135 | 0.016135 | 0.016135 | 0.0 | 1.33 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.05 Other | | 0.04574 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1598917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598917 -17.778261 -17.778261 11.669035 -2.8019486 -0.33578628 38.14484 -17.778261 0 1599000 -17.779143 -17.779143 -2.1164141 -3.2891664 -0.93148025 -2.1285957 -17.779143 0 1599100 -17.779165 -17.779165 -0.0012582686 -0.020707279 0.0042451919 0.012687281 -17.779165 0 1599200 -17.779165 -17.779165 0.011086942 0.042336247 0.017490461 -0.026565883 -17.779165 0 1599300 -17.779165 -17.779165 0.045466453 0.04678053 0.014750421 0.074868408 -17.779165 0 1599400 -17.779165 -17.779165 -0.0010119168 0.0025483931 0.0034043927 -0.0089885361 -17.779165 0 1599500 -17.779165 -17.779165 -0.0071105576 -0.019269615 -0.016227177 0.01416512 -17.779165 0 1599600 -17.779165 -17.779165 0.0015551924 0.0010596119 0.0022776205 0.0013283448 -17.779165 0 1599680 -17.779165 -17.779165 -8.4508998e-06 2.0931683e-06 -2.9284385e-05 1.8385171e-06 -17.779165 0 Loop time of 1.55496 on 1 procs for 763 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 = -17.7782611566 -17.7791649116 -17.7791649116 Force two-norm initial, final = 0.165491 2.07687e-07 Force max component initial, final = 0.162465 1.24775e-07 Final line search alpha, max atom move = 1 1.24775e-07 Iterations, force evaluations = 763 1523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4618 | 1.4618 | 1.4618 | 0.0 | 94.01 Neigh | 0.016316 | 0.016316 | 0.016316 | 0.0 | 1.05 Comm | 0.018559 | 0.018559 | 0.018559 | 0.0 | 1.19 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.00077534 | 0.00077534 | 0.00077534 | 0.0 | 0.05 Other | | 0.05738 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1599680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599680 -17.771243 -17.771243 10.297794 -2.134346 0.12371422 32.904015 -17.771243 0 1599700 -17.771801 -17.771801 -0.66437734 -1.6791218 2.1901622 -2.5041724 -17.771801 0 1599800 -17.771894 -17.771894 -0.12001804 0.15238893 -0.16295019 -0.34949286 -17.771894 0 1599900 -17.771901 -17.771901 -0.065302886 0.044496424 -0.8246161 0.58421102 -17.771901 0 1600000 -17.771903 -17.771903 0.018054612 0.016001191 0.018923704 0.019238941 -17.771903 0 1600100 -17.771903 -17.771903 -0.017017213 -0.029700095 -0.010438708 -0.010912838 -17.771903 0 1600200 -17.771903 -17.771903 0.0031323467 -0.0090965026 0.014233444 0.0042600989 -17.771903 0 1600300 -17.771903 -17.771903 0.00095609541 0.00023635356 0.0017205959 0.0009113368 -17.771903 0 1600386 -17.771903 -17.771903 -3.0373735e-06 -4.6821761e-06 -2.187986e-06 -2.2419583e-06 -17.771903 0 Loop time of 1.45177 on 1 procs for 706 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7712426522 -17.7719026847 -17.7719026847 Force two-norm initial, final = 0.14259 6.80925e-07 Force max component initial, final = 0.140204 1.34516e-07 Final line search alpha, max atom move = 0.5 6.72582e-08 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3588 | 1.3588 | 1.3588 | 0.0 | 93.60 Neigh | 0.020275 | 0.020275 | 0.020275 | 0.0 | 1.40 Comm | 0.01758 | 0.01758 | 0.01758 | 0.0 | 1.21 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.0007484 | 0.0007484 | 0.0007484 | 0.0 | 0.05 Other | | 0.05421 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1600386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600386 -17.765639 -17.765639 8.2425506 -1.961845 0.12965429 26.559843 -17.765639 0 1600400 -17.765986 -17.765986 0.78226269 0.7850051 0.83124521 0.73053777 -17.765986 0 1600500 -17.766072 -17.766072 -0.065939781 -0.0023977785 0.015439198 -0.21086076 -17.766072 0 1600600 -17.766074 -17.766074 -0.0081837799 -0.069049117 0.040811265 0.0036865128 -17.766074 0 1600700 -17.766075 -17.766075 -0.09084677 -0.017134458 -0.13981404 -0.11559181 -17.766075 0 1600800 -17.766075 -17.766075 0.0021344982 -0.0054617822 0.0072943703 0.0045709066 -17.766075 0 1600900 -17.766075 -17.766075 0.0064319938 -0.0061489364 0.019965038 0.0054798802 -17.766075 0 1600952 -17.766075 -17.766075 -2.5548207e-05 0.00011590229 -0.00025939415 6.6847237e-05 -17.766075 0 Loop time of 1.14021 on 1 procs for 566 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 = -17.7656392774 -17.7660747951 -17.7660747951 Force two-norm initial, final = 0.115181 1.42957e-06 Force max component initial, final = 0.113216 1.10604e-06 Final line search alpha, max atom move = 1 1.10604e-06 Iterations, force evaluations = 566 1131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0682 | 1.0682 | 1.0682 | 0.0 | 93.69 Neigh | 0.014862 | 0.014862 | 0.014862 | 0.0 | 1.30 Comm | 0.013867 | 0.013867 | 0.013867 | 0.0 | 1.22 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.05 Other | | 0.0426 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1600952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600952 -17.761341 -17.761341 6.2980845 -1.6430194 0.11012309 20.42715 -17.761341 0 1601000 -17.761591 -17.761591 0.097236998 0.27277453 0.11865711 -0.099720642 -17.761591 0 1601100 -17.761601 -17.761601 -0.071113353 0.047555829 0.1269148 -0.38781068 -17.761601 0 1601200 -17.761601 -17.761601 -0.038035532 0.052985495 -0.078067709 -0.089024384 -17.761601 0 1601300 -17.761602 -17.761602 -0.019995906 0.026343867 -0.080971967 -0.0053596179 -17.761602 0 1601400 -17.761602 -17.761602 0.0020761666 -0.0028996979 0.0024024111 0.0067257865 -17.761602 0 1601500 -17.761602 -17.761602 0.0010648172 0.0043198954 -0.0051206663 0.0039952225 -17.761602 0 1601600 -17.761602 -17.761602 0.0080829618 0.0039732372 0.0061739893 0.014101659 -17.761602 0 1601700 -17.761602 -17.761602 0.0010048258 -0.0012925965 0.0034583545 0.00084871951 -17.761602 0 1601720 -17.761602 -17.761602 -0.0016431556 -0.00035363642 -0.0027445628 -0.0018312676 -17.761602 0 Loop time of 1.65457 on 1 procs for 768 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 = -17.761340505 -17.7616018558 -17.7616018558 Force two-norm initial, final = 0.0886379 1.43445e-05 Force max component initial, final = 0.0871025 1.17057e-05 Final line search alpha, max atom move = 1 1.17057e-05 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5622 | 1.5622 | 1.5622 | 0.0 | 94.42 Neigh | 0.011223 | 0.011223 | 0.011223 | 0.0 | 0.68 Comm | 0.019313 | 0.019313 | 0.019313 | 0.0 | 1.17 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.01 Modify | 0.00079322 | 0.00079322 | 0.00079322 | 0.0 | 0.05 Other | | 0.06089 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1601720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601720 -17.75828 -17.75828 4.457572 -1.2316164 0.074946441 14.529386 -17.75828 0 1601800 -17.758407 -17.758407 -0.045572261 -0.5464443 -0.33297272 0.74270024 -17.758407 0 1601900 -17.758412 -17.758412 -0.14952978 0.068561647 -0.2332062 -0.28394478 -17.758412 0 1602000 -17.758413 -17.758413 -0.13849686 -0.14178474 -0.053575338 -0.22013049 -17.758413 0 1602100 -17.758414 -17.758414 0.12094126 0.24340946 0.27680272 -0.15738839 -17.758414 0 1602200 -17.758414 -17.758414 -0.0020048871 -0.010213349 -0.0010292657 0.0052279533 -17.758414 0 1602300 -17.758414 -17.758414 0.0069393004 -0.013871152 0.0040100759 0.030678977 -17.758414 0 1602400 -17.758414 -17.758414 0.0063460667 -0.010736086 0.012703399 0.017070887 -17.758414 0 1602500 -17.758414 -17.758414 0.0011362136 0.002091918 0.0017269499 -0.00041022718 -17.758414 0 1602600 -17.758414 -17.758414 -0.00027626189 -0.00025031433 -0.00029559475 -0.00028287658 -17.758414 0 1602700 -17.758414 -17.758414 2.6590019e-05 2.0472255e-05 -9.495234e-07 6.0247326e-05 -17.758414 0 1602778 -17.758414 -17.758414 2.1892695e-06 2.2584201e-06 2.1888003e-06 2.1205881e-06 -17.758414 0 Loop time of 2.07263 on 1 procs for 1058 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 = -17.758280184 -17.7584144806 -17.7584144806 Force two-norm initial, final = 0.0630736 1.86612e-08 Force max component initial, final = 0.0619698 9.63437e-09 Final line search alpha, max atom move = 1 9.63437e-09 Iterations, force evaluations = 1058 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9561 | 1.9561 | 1.9561 | 0.0 | 94.38 Neigh | 0.014167 | 0.014167 | 0.014167 | 0.0 | 0.68 Comm | 0.024407 | 0.024407 | 0.024407 | 0.0 | 1.18 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.01 Modify | 0.0010502 | 0.0010502 | 0.0010502 | 0.0 | 0.05 Other | | 0.07673 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1602778 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602778 -17.756409 -17.756409 2.7120264 -0.76638401 0.038359287 8.8641038 -17.756409 0 1602800 -17.756453 -17.756453 -0.042437163 -0.14316591 -0.082087633 0.09794205 -17.756453 0 1602900 -17.756459 -17.756459 -0.084790008 -0.015070958 -0.14145732 -0.097841741 -17.756459 0 1603000 -17.756459 -17.756459 0.1013949 0.048603739 0.051639963 0.203941 -17.756459 0 1603100 -17.756459 -17.756459 -0.0081888371 -0.04473301 0.023374059 -0.0032075604 -17.756459 0 1603200 -17.75646 -17.75646 -2.4748533e-05 -0.00084908666 -0.000869425 0.0016442661 -17.75646 0 1603300 -17.75646 -17.75646 -0.0001396477 -0.00017631289 -0.00015225981 -9.0370399e-05 -17.75646 0 1603334 -17.75646 -17.75646 4.2564923e-06 1.4536371e-05 -3.3515876e-05 3.1748983e-05 -17.75646 0 Loop time of 1.17438 on 1 procs for 556 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 = -17.7564086931 -17.7564595218 -17.7564595218 Force two-norm initial, final = 0.0384876 9.30774e-07 Force max component initial, final = 0.0378136 1.85379e-07 Final line search alpha, max atom move = 1 1.85379e-07 Iterations, force evaluations = 556 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.112 | 1.112 | 1.112 | 0.0 | 94.68 Neigh | 0.0041296 | 0.0041296 | 0.0041296 | 0.0 | 0.35 Comm | 0.013447 | 0.013447 | 0.013447 | 0.0 | 1.15 Output | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.01 Modify | 0.00056124 | 0.00056124 | 0.00056124 | 0.0 | 0.05 Other | | 0.04414 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1603334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603334 -17.755695 -17.755695 1.0385902 -0.27945061 -0.0037830026 3.3990042 -17.755695 0 1603400 -17.755702 -17.755702 -0.069430576 0.049740952 -0.20891684 -0.04911584 -17.755702 0 1603500 -17.755703 -17.755703 -0.036581928 0.0048233403 -0.086595031 -0.027974093 -17.755703 0 1603600 -17.755703 -17.755703 -0.060945102 -0.027039577 -0.089239574 -0.066556155 -17.755703 0 1603700 -17.755703 -17.755703 0.020213154 0.028523983 0.052336889 -0.020221409 -17.755703 0 1603800 -17.755703 -17.755703 -0.00073218559 -0.0024532361 -0.013401908 0.013658588 -17.755703 0 1603819 -17.755703 -17.755703 -0.0011074269 -0.0014966023 -0.0010585158 -0.00076716256 -17.755703 0 Loop time of 1.03425 on 1 procs for 485 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7556953963 -17.7557030006 -17.7557030006 Force two-norm initial, final = 0.0147537 9.93326e-06 Force max component initial, final = 0.0145015 6.38542e-06 Final line search alpha, max atom move = 1 6.38542e-06 Iterations, force evaluations = 485 969 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98098 | 0.98098 | 0.98098 | 0.0 | 94.85 Neigh | 0.002058 | 0.002058 | 0.002058 | 0.0 | 0.20 Comm | 0.011783 | 0.011783 | 0.011783 | 0.0 | 1.14 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00050378 | 0.00050378 | 0.00050378 | 0.0 | 0.05 Other | | 0.03882 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603819 -17.756129 -17.756129 -0.58098402 0.20281385 -0.047366366 -1.8983995 -17.756129 0 1603900 -17.756131 -17.756131 0.033240031 -0.023077585 0.032758755 0.090038923 -17.756131 0 1604000 -17.756131 -17.756131 0.026462511 0.029498522 0.0087748232 0.041114187 -17.756131 0 1604100 -17.756131 -17.756131 0.0082537977 0.0048934985 0.016180461 0.0036874334 -17.756131 0 1604200 -17.756131 -17.756131 -0.0050417481 -0.0087267444 0.0013597216 -0.0077582216 -17.756131 0 1604300 -17.756131 -17.756131 -0.00017720215 -0.00016614139 -0.00018114337 -0.00018432168 -17.756131 0 1604400 -17.756131 -17.756131 -1.5647114e-05 -2.1082739e-05 -2.127354e-05 -4.5850636e-06 -17.756131 0 1604428 -17.756131 -17.756131 -7.6455892e-06 -1.3145966e-05 1.2524193e-05 -2.2314995e-05 -17.756131 0 Loop time of 1.32164 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 = -17.7561289336 -17.7561313535 -17.7561313535 Force two-norm initial, final = 0.00826141 1.52805e-07 Force max component initial, final = 0.00809971 9.52091e-08 Final line search alpha, max atom move = 1 9.52091e-08 Iterations, force evaluations = 609 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2546 | 1.2546 | 1.2546 | 0.0 | 94.93 Neigh | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.07 Comm | 0.014998 | 0.014998 | 0.014998 | 0.0 | 1.13 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.01 Modify | 0.0006392 | 0.0006392 | 0.0006392 | 0.0 | 0.05 Other | | 0.05028 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604428 -17.757718 -17.757718 -2.1618699 0.6630164 -0.087600338 -7.0610257 -17.757718 0 1604500 -17.757751 -17.757751 -0.3573855 -0.152536 -0.38804575 -0.53157474 -17.757751 0 1604600 -17.757752 -17.757752 0.0052010732 0.044337374 -0.0056866934 -0.023047461 -17.757752 0 1604700 -17.757752 -17.757752 -0.011915075 -0.0068141435 -0.037839512 0.0089084321 -17.757752 0 1604800 -17.757752 -17.757752 0.0017755583 0.00070756826 0.0023866273 0.0022324795 -17.757752 0 1604900 -17.757752 -17.757752 -0.00023324633 0.00010722675 -0.00054388779 -0.00026307793 -17.757752 0 1605000 -17.757752 -17.757752 4.1349509e-05 1.7935605e-05 1.6847918e-06 0.00010442813 -17.757752 0 1605100 -17.757752 -17.757752 -1.384665e-06 -2.4336924e-06 -3.1789042e-07 -1.4024122e-06 -17.757752 0 1605108 -17.757752 -17.757752 5.8002412e-07 1.6298207e-07 8.6175749e-07 7.153328e-07 -17.757752 0 Loop time of 1.61452 on 1 procs for 680 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 = -17.7577177442 -17.7577518015 -17.7577518015 Force two-norm initial, final = 0.030682 5.24923e-09 Force max component initial, final = 0.0301258 3.67637e-09 Final line search alpha, max atom move = 1 3.67637e-09 Iterations, force evaluations = 680 1359 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.532 | 1.532 | 1.532 | 0.0 | 94.89 Neigh | 0.0042517 | 0.0042517 | 0.0042517 | 0.0 | 0.26 Comm | 0.018644 | 0.018644 | 0.018644 | 0.0 | 1.15 Output | 0.00013351 | 0.00013351 | 0.00013351 | 0.0 | 0.01 Modify | 0.0007503 | 0.0007503 | 0.0007503 | 0.0 | 0.05 Other | | 0.05878 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1605108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605108 -17.76049 -17.76049 -3.7245187 1.0757694 -0.12581377 -12.123512 -17.76049 0 1605200 -17.760591 -17.760591 -0.024633291 -0.036677283 -0.043509375 0.006286786 -17.760591 0 1605300 -17.760592 -17.760592 -0.089600049 -0.10450885 -0.079270323 -0.085020971 -17.760592 0 1605400 -17.760592 -17.760592 -0.011108844 -0.0051943306 -0.017006219 -0.011125984 -17.760592 0 1605500 -17.760592 -17.760592 -0.00084166621 -0.0019771421 -0.00076681513 0.00021895862 -17.760592 0 1605600 -17.760592 -17.760592 -0.0015276829 -0.00088802408 -0.0035089814 -0.0001860433 -17.760592 0 1605700 -17.760592 -17.760592 -0.0004813361 -0.00021792242 -0.0005469768 -0.00067910907 -17.760592 0 1605736 -17.760592 -17.760592 -0.00028027547 -0.00045153169 -0.00023277252 -0.0001565222 -17.760592 0 Loop time of 1.48143 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7604897422 -17.7605921282 -17.7605921282 Force two-norm initial, final = 0.0526532 2.29103e-06 Force max component initial, final = 0.05172 1.92593e-06 Final line search alpha, max atom move = 1 1.92593e-06 Iterations, force evaluations = 628 1255 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.397 | 1.397 | 1.397 | 0.0 | 94.30 Neigh | 0.010142 | 0.010142 | 0.010142 | 0.0 | 0.68 Comm | 0.017767 | 0.017767 | 0.017767 | 0.0 | 1.20 Output | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 0.01 Modify | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.05 Other | | 0.05574 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1605736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605736 -17.764492 -17.764492 -5.2830672 1.4200996 -0.15838719 -17.110914 -17.764492 0 1605800 -17.764688 -17.764688 -0.87157677 -0.8882799 -0.81149631 -0.91495411 -17.764688 0 1605900 -17.764699 -17.764699 -0.20606301 0.025737572 -0.42045059 -0.22347601 -17.764699 0 1606000 -17.7647 -17.7647 0.0010033812 0.014363171 -0.017402274 0.0060492465 -17.7647 0 1606100 -17.7647 -17.7647 -0.0019924572 -0.0018912274 0.0015526791 -0.0056388233 -17.7647 0 1606200 -17.7647 -17.7647 -0.00041708798 -0.0016609931 0.0008150891 -0.00040535989 -17.7647 0 1606300 -17.7647 -17.7647 -0.00019797159 -0.0001894207 -0.00015737998 -0.00024711408 -17.7647 0 1606400 -17.7647 -17.7647 -6.8235692e-06 -1.013908e-05 -1.2379885e-05 2.048257e-06 -17.7647 0 1606442 -17.7647 -17.7647 4.756173e-08 2.7587149e-06 -4.0269983e-06 1.4109687e-06 -17.7647 0 Loop time of 1.76765 on 1 procs for 706 steps with 116 atoms 78.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7644915739 -17.7646997039 -17.7646997039 Force two-norm initial, final = 0.0742736 7.81276e-08 Force max component initial, final = 0.0729846 1.71731e-08 Final line search alpha, max atom move = 0.5 8.58654e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6418 | 1.6418 | 1.6418 | 0.0 | 92.88 Neigh | 0.026844 | 0.026844 | 0.026844 | 0.0 | 1.52 Comm | 0.033638 | 0.033638 | 0.033638 | 0.0 | 1.90 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.01 Modify | 0.00072527 | 0.00072527 | 0.00072527 | 0.0 | 0.04 Other | | 0.0645 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15567 ave 15567 max 15567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15567 Ave neighs/atom = 134.198 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 : 1606442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606442 -17.769787 -17.769787 -6.8479606 1.6722138 -0.18000841 -22.036087 -17.769787 0 1606500 -17.770123 -17.770123 -0.89175089 -0.544756 -0.93706652 -1.1934301 -17.770123 0 1606600 -17.770139 -17.770139 0.012438699 -0.024511862 0.026210606 0.035617353 -17.770139 0 1606700 -17.770139 -17.770139 -0.040711181 -0.043710762 -0.05136724 -0.027055539 -17.770139 0 1606800 -17.770139 -17.770139 -0.016470511 -0.0171253 -0.016234984 -0.016051251 -17.770139 0 1606900 -17.770139 -17.770139 0.00047441095 0.0013086691 0.00070915792 -0.00059459414 -17.770139 0 1607000 -17.770139 -17.770139 -0.011900943 -0.012723316 -0.010794404 -0.01218511 -17.770139 0 1607100 -17.770139 -17.770139 4.5724284e-05 6.3257499e-06 1.0504556e-05 0.00012034255 -17.770139 0 1607136 -17.770139 -17.770139 -0.00015944148 -0.00012743013 -0.00021147269 -0.00013942162 -17.770139 0 Loop time of 1.46635 on 1 procs for 694 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 = -17.7697865972 -17.7701391129 -17.7701391129 Force two-norm initial, final = 0.0955922 1.21159e-06 Force max component initial, final = 0.0939704 9.01556e-07 Final line search alpha, max atom move = 1 9.01556e-07 Iterations, force evaluations = 694 1387 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3583 | 1.3583 | 1.3583 | 0.0 | 92.63 Neigh | 0.015882 | 0.015882 | 0.015882 | 0.0 | 1.08 Comm | 0.041562 | 0.041562 | 0.041562 | 0.0 | 2.83 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00066805 | 0.00066805 | 0.00066805 | 0.0 | 0.05 Other | | 0.04978 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1607136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607136 -17.776467 -17.776467 -7.684713 2.7821948 -0.070296775 -25.766037 -17.776467 0 1607200 -17.776965 -17.776965 0.12799182 0.33357752 -0.085252586 0.13565051 -17.776965 0 1607300 -17.776987 -17.776987 0.12314482 0.073163464 0.24480143 0.051469551 -17.776987 0 1607400 -17.776987 -17.776987 -0.0014853492 -0.01868829 0.01996375 -0.0057315076 -17.776987 0 1607500 -17.776987 -17.776987 -0.0024162163 -0.016084625 -0.0023768567 0.011212833 -17.776987 0 1607600 -17.776987 -17.776987 -0.00021617441 -0.00054586944 0.00029425848 -0.00039691227 -17.776987 0 1607668 -17.776987 -17.776987 -7.8430404e-06 -1.6293327e-05 3.4472779e-06 -1.0683073e-05 -17.776987 0 Loop time of 1.26847 on 1 procs for 532 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 = -17.7764669176 -17.7769870253 -17.7769870253 Force two-norm initial, final = 0.11218 1.67002e-07 Force max component initial, final = 0.109843 6.94315e-08 Final line search alpha, max atom move = 1 6.94315e-08 Iterations, force evaluations = 532 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1786 | 1.1786 | 1.1786 | 0.0 | 92.92 Neigh | 0.017345 | 0.017345 | 0.017345 | 0.0 | 1.37 Comm | 0.013635 | 0.013635 | 0.013635 | 0.0 | 1.07 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.04 Other | | 0.0582 | | | 4.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1607668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607668 -17.784644 -17.784644 -9.2984902 2.7346327 -0.048115592 -30.581988 -17.784644 0 1607700 -17.785303 -17.785303 0.57683607 3.2068518 -3.5637979 2.0874542 -17.785303 0 1607800 -17.78537 -17.78537 -0.25735208 -0.21091743 -0.30013825 -0.26100056 -17.78537 0 1607900 -17.785376 -17.785376 0.020092106 -0.014172482 -0.053967676 0.12841648 -17.785376 0 1608000 -17.785376 -17.785376 -0.11800133 -0.061986322 -0.082435301 -0.20958235 -17.785376 0 1608100 -17.785377 -17.785377 0.0096230093 0.057538377 -0.019262058 -0.0094072914 -17.785377 0 1608200 -17.785377 -17.785377 0.0025999078 0.0030057092 0.0019620488 0.0028319654 -17.785377 0 1608300 -17.785377 -17.785377 -1.4568169e-05 6.8585063e-05 -0.00057148278 0.00045919321 -17.785377 0 1608374 -17.785377 -17.785377 -3.4419871e-07 2.0215243e-06 -8.1965988e-08 -2.9721544e-06 -17.785377 0 Loop time of 1.60001 on 1 procs for 706 steps with 116 atoms 85.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7846439469 -17.7853774231 -17.7853774231 Force two-norm initial, final = 0.132875 2.76905e-07 Force max component initial, final = 0.130325 7.27953e-08 Final line search alpha, max atom move = 0.5 3.63976e-08 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4989 | 1.4989 | 1.4989 | 0.0 | 93.68 Neigh | 0.019751 | 0.019751 | 0.019751 | 0.0 | 1.23 Comm | 0.017244 | 0.017244 | 0.017244 | 0.0 | 1.08 Output | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 0.01 Modify | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.04 Other | | 0.06335 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1608374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608374 -17.794355 -17.794355 -10.860059 2.51386 -0.014837707 -35.079201 -17.794355 0 1608400 -17.795231 -17.795231 0.91675999 -0.012324119 1.5156628 1.2469413 -17.795231 0 1608500 -17.795304 -17.795304 -1.6287139 -1.0498703 -1.6277139 -2.2085574 -17.795304 0 1608600 -17.795339 -17.795339 -0.035325197 0.032317233 0.05072978 -0.18902261 -17.795339 0 1608700 -17.79534 -17.79534 0.07911043 -0.014253678 -0.040188744 0.29177371 -17.79534 0 1608800 -17.79534 -17.79534 -0.011528555 -0.023108431 -0.047435338 0.035958104 -17.79534 0 1608900 -17.79534 -17.79534 0.0054706673 0.027912716 -0.020633198 0.0091324838 -17.79534 0 1609000 -17.79534 -17.79534 0.0035149978 0.027751916 0.0054929144 -0.022699837 -17.79534 0 1609100 -17.79534 -17.79534 -0.0056574385 -0.022546372 -0.011927348 0.017501404 -17.79534 0 1609200 -17.79534 -17.79534 0.0011728959 0.0014533057 0.0043979378 -0.0023325558 -17.79534 0 1609300 -17.79534 -17.79534 -0.0015464261 -0.0041498477 -0.0012510515 0.00076162078 -17.79534 0 1609400 -17.79534 -17.79534 0.0017502426 0.0012028879 0.0035315077 0.00051633208 -17.79534 0 1609500 -17.79534 -17.79534 -0.00026316625 -0.00035499452 -0.0001539984 -0.00028050584 -17.79534 0 1609567 -17.79534 -17.79534 -4.034753e-05 -1.913323e-05 -1.6908209e-05 -8.5001151e-05 -17.79534 0 Loop time of 2.53552 on 1 procs for 1193 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 = -17.7943553675 -17.7953404174 -17.7953404174 Force two-norm initial, final = 0.152172 3.78665e-07 Force max component initial, final = 0.149428 3.6209e-07 Final line search alpha, max atom move = 1 3.6209e-07 Iterations, force evaluations = 1193 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3867 | 2.3867 | 2.3867 | 0.0 | 94.13 Neigh | 0.025006 | 0.025006 | 0.025006 | 0.0 | 0.99 Comm | 0.033157 | 0.033157 | 0.033157 | 0.0 | 1.31 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.01 Modify | 0.0011573 | 0.0011573 | 0.0011573 | 0.0 | 0.05 Other | | 0.08922 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1609567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609567 -17.805609 -17.805609 -13.462315 0.59928564 0.2154106 -41.201641 -17.805609 0 1609600 -17.806846 -17.806846 5.5560787 15.54971 -3.7424372 4.8609633 -17.806846 0 1609700 -17.806929 -17.806929 -0.057109561 -0.15079497 0.22035462 -0.24088833 -17.806929 0 1609800 -17.806933 -17.806933 -0.013399848 0.065526268 -0.18691722 0.081191409 -17.806933 0 1609900 -17.806933 -17.806933 -0.017447373 -0.01342717 -0.019539984 -0.019374965 -17.806933 0 1610000 -17.806933 -17.806933 0.0050334126 0.0038788291 0.0041530979 0.0070683109 -17.806933 0 1610100 -17.806933 -17.806933 -0.0001407201 -0.00019366852 -1.5856193e-05 -0.00021263558 -17.806933 0 1610200 -17.806933 -17.806933 1.2728461e-05 2.019039e-05 4.9245944e-06 1.3070398e-05 -17.806933 0 1610273 -17.806933 -17.806933 -2.6636838e-09 -1.3095612e-09 -2.588294e-09 -4.0931961e-09 -17.806933 0 Loop time of 1.79921 on 1 procs for 706 steps with 116 atoms 75.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8056091216 -17.80693274 -17.80693274 Force two-norm initial, final = 0.178059 5.23378e-10 Force max component initial, final = 0.175424 1.49607e-10 Final line search alpha, max atom move = 0.5 7.48035e-11 Iterations, force evaluations = 706 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6861 | 1.6861 | 1.6861 | 0.0 | 93.71 Neigh | 0.017701 | 0.017701 | 0.017701 | 0.0 | 0.98 Comm | 0.025289 | 0.025289 | 0.025289 | 0.0 | 1.41 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.04 Other | | 0.06932 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1610273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610273 -17.818612 -17.818612 -15.284462 -1.2912308 0.42526528 -44.987421 -17.818612 0 1610300 -17.819961 -17.819961 -2.3931157 3.4271526 -5.166558 -5.4399417 -17.819961 0 1610400 -17.820197 -17.820197 -2.4732127 -2.3862324 -3.6197627 -1.413643 -17.820197 0 1610500 -17.820216 -17.820216 0.41264409 0.47640397 0.42596664 0.33556167 -17.820216 0 1610600 -17.820217 -17.820217 0.021667993 -0.021464292 0.066332823 0.020135447 -17.820217 0 1610700 -17.820217 -17.820217 -0.00874816 -0.021192303 -0.018093323 0.013041146 -17.820217 0 1610800 -17.820217 -17.820217 -0.005339654 0.003239886 0.0052627795 -0.024521627 -17.820217 0 1610900 -17.820217 -17.820217 0.0011817641 0.00090432289 0.00065192202 0.0019890473 -17.820217 0 1610913 -17.820217 -17.820217 -0.00032093514 -4.6051655e-05 0.00013859028 -0.0010553441 -17.820217 0 Loop time of 1.68045 on 1 procs for 640 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 = -17.818611661 -17.8202171299 -17.8202171299 Force two-norm initial, final = 0.194458 5.18676e-06 Force max component initial, final = 0.191432 4.49086e-06 Final line search alpha, max atom move = 1 4.49086e-06 Iterations, force evaluations = 640 1279 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5482 | 1.5482 | 1.5482 | 0.0 | 92.13 Neigh | 0.066621 | 0.066621 | 0.066621 | 0.0 | 3.96 Comm | 0.017397 | 0.017397 | 0.017397 | 0.0 | 1.04 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.04 Other | | 0.04745 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 87 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 : 1610913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610913 -17.833004 -17.833004 -15.60069 -1.5912763 1.0077069 -46.2185 -17.833004 0 1611000 -17.834738 -17.834738 0.40146637 0.85140916 0.084250002 0.26873993 -17.834738 0 1611100 -17.834779 -17.834779 -0.060491504 -0.11382295 0.004379614 -0.072031175 -17.834779 0 1611200 -17.834779 -17.834779 -0.059830035 -0.014953901 -0.13699092 -0.02754528 -17.834779 0 1611300 -17.834779 -17.834779 -0.013565538 -0.027829586 0.010193889 -0.023060916 -17.834779 0 1611400 -17.834779 -17.834779 -0.0089021764 0.017867158 -0.026804867 -0.01776882 -17.834779 0 1611500 -17.834779 -17.834779 -0.0031969794 -0.0058652187 -0.0014112198 -0.0023144997 -17.834779 0 1611600 -17.834779 -17.834779 -0.00029148231 -0.00018754745 -0.00040012218 -0.0002867773 -17.834779 0 1611623 -17.834779 -17.834779 0.00040530535 0.00048340402 0.00027563584 0.00045687619 -17.834779 0 Loop time of 1.39979 on 1 procs for 710 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 = -17.833003938 -17.8347790285 -17.8347790285 Force two-norm initial, final = 0.199938 4.10242e-06 Force max component initial, final = 0.196548 2.05422e-06 Final line search alpha, max atom move = 1 2.05422e-06 Iterations, force evaluations = 710 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3035 | 1.3035 | 1.3035 | 0.0 | 93.12 Neigh | 0.026081 | 0.026081 | 0.026081 | 0.0 | 1.86 Comm | 0.017895 | 0.017895 | 0.017895 | 0.0 | 1.28 Output | 0.0001297 | 0.0001297 | 0.0001297 | 0.0 | 0.01 Modify | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.05 Other | | 0.05149 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1611623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611623 -17.84803 -17.84803 -15.546775 -2.4742313 1.9484566 -46.11455 -17.84803 0 1611700 -17.849762 -17.849762 -2.2162855 -2.5652435 -2.2293108 -1.8543021 -17.849762 0 1611800 -17.849817 -17.849817 0.43752021 0.38593725 0.44344823 0.48317514 -17.849817 0 1611900 -17.849823 -17.849823 0.0012391088 -0.10767094 -0.096429263 0.20781753 -17.849823 0 1612000 -17.849825 -17.849825 0.1181331 -0.032276505 0.11533521 0.27134059 -17.849825 0 1612100 -17.849826 -17.849826 0.0089432874 0.060598125 -0.059957916 0.026189654 -17.849826 0 1612200 -17.849826 -17.849826 0.020749219 0.087987613 -0.0064882417 -0.019251715 -17.849826 0 1612300 -17.849826 -17.849826 0.0021957301 0.0066803831 -0.002117058 0.002023865 -17.849826 0 1612400 -17.849826 -17.849826 -0.00092193724 -0.0014064545 -0.0011169764 -0.00024238085 -17.849826 0 1612446 -17.849826 -17.849826 0.00052877226 0.00053467289 0.00010582703 0.00094581685 -17.849826 0 Loop time of 1.64131 on 1 procs for 823 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8480295512 -17.8498258428 -17.8498258428 Force two-norm initial, final = 0.199768 4.72599e-06 Force max component initial, final = 0.195983 4.02004e-06 Final line search alpha, max atom move = 1 4.02004e-06 Iterations, force evaluations = 823 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5143 | 1.5143 | 1.5143 | 0.0 | 92.26 Neigh | 0.043941 | 0.043941 | 0.043941 | 0.0 | 2.68 Comm | 0.021866 | 0.021866 | 0.021866 | 0.0 | 1.33 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00083637 | 0.00083637 | 0.00083637 | 0.0 | 0.05 Other | | 0.0602 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 109 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 : 1612446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612446 -17.862528 -17.862528 -15.45946 -5.7545777 2.4674698 -43.091271 -17.862528 0 1612500 -17.864 -17.864 -0.49059611 -0.17951286 -3.7173031 2.4250276 -17.864 0 1612600 -17.864113 -17.864113 -0.14114135 -0.25137524 -0.33288809 0.16083929 -17.864113 0 1612700 -17.864115 -17.864115 0.037520383 0.1047543 0.032920225 -0.025113378 -17.864115 0 1612800 -17.864115 -17.864115 -0.24167819 -0.2386765 -0.29943259 -0.18692549 -17.864115 0 1612900 -17.864115 -17.864115 -0.0066285633 -0.00012031697 -0.0021084188 -0.017656954 -17.864115 0 1613000 -17.864115 -17.864115 -0.0022369217 -0.0047358605 -0.0065401212 0.0045652166 -17.864115 0 1613100 -17.864115 -17.864115 -0.00013097912 -0.00030967613 0.0026255154 -0.0027087766 -17.864115 0 1613200 -17.864115 -17.864115 0.002519824 0.0048997526 -0.00023589352 0.0028956128 -17.864115 0 1613300 -17.864115 -17.864115 -0.0003162356 -0.0012035944 0.00028478259 -2.9894963e-05 -17.864115 0 1613400 -17.864115 -17.864115 -0.00016733685 -1.2521439e-05 -0.00022817008 -0.00026131902 -17.864115 0 1613440 -17.864115 -17.864115 0.00011732375 4.3784356e-05 0.00023581504 7.2371838e-05 -17.864115 0 Loop time of 1.98061 on 1 procs for 994 steps with 116 atoms 100.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8625279751 -17.8641154876 -17.8641154876 Force two-norm initial, final = 0.188144 1.08106e-06 Force max component initial, final = 0.183026 1.00103e-06 Final line search alpha, max atom move = 1 1.00103e-06 Iterations, force evaluations = 994 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8423 | 1.8423 | 1.8423 | 0.0 | 93.02 Neigh | 0.038496 | 0.038496 | 0.038496 | 0.0 | 1.94 Comm | 0.025369 | 0.025369 | 0.025369 | 0.0 | 1.28 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.01 Modify | 0.001019 | 0.001019 | 0.001019 | 0.0 | 0.05 Other | | 0.07322 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 94 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613440 -17.87492 -17.87492 -12.693759 -7.7618972 5.0607024 -35.380083 -17.87492 0 1613500 -17.875981 -17.875981 1.1526702 8.5103017 -2.1772921 -2.874999 -17.875981 0 1613600 -17.876042 -17.876042 -0.0067411581 0.076702003 -0.044387523 -0.052537955 -17.876042 0 1613700 -17.876043 -17.876043 -0.068088047 -0.08272151 -0.059201337 -0.062341293 -17.876043 0 1613800 -17.876043 -17.876043 0.00018936137 -0.097782237 0.13322714 -0.034876819 -17.876043 0 1613900 -17.876043 -17.876043 0.0075873202 0.0058508542 0.0080281968 0.0088829098 -17.876043 0 1614000 -17.876043 -17.876043 -0.011083715 -0.0080263106 -0.017591035 -0.007633798 -17.876043 0 1614100 -17.876043 -17.876043 0.0049408479 0.016892352 0.00019389518 -0.0022637031 -17.876043 0 1614195 -17.876043 -17.876043 -6.3844276e-05 -7.8645973e-05 -9.5549281e-05 -1.7337574e-05 -17.876043 0 Loop time of 1.4599 on 1 procs for 755 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8749200509 -17.8760430077 -17.8760430077 Force two-norm initial, final = 0.157908 6.4803e-07 Force max component initial, final = 0.150191 4.05381e-07 Final line search alpha, max atom move = 1 4.05381e-07 Iterations, force evaluations = 755 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3588 | 1.3588 | 1.3588 | 0.0 | 93.08 Neigh | 0.027336 | 0.027336 | 0.027336 | 0.0 | 1.87 Comm | 0.018657 | 0.018657 | 0.018657 | 0.0 | 1.28 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00076246 | 0.00076246 | 0.00076246 | 0.0 | 0.05 Other | | 0.05418 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1614195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614195 -17.883386 -17.883386 -8.5775043 -9.8050511 7.4637452 -23.391207 -17.883386 0 1614200 -17.883647 -17.883647 10.182503 8.172278 29.137713 -6.7624817 -17.883647 0 1614300 -17.883844 -17.883844 0.10841541 -0.0018464058 0.14831726 0.17877537 -17.883844 0 1614400 -17.883847 -17.883847 -0.059522385 -0.019244647 -0.1420235 -0.01729901 -17.883847 0 1614500 -17.883847 -17.883847 0.0020241079 0.00036763303 0.0049431575 0.00076153303 -17.883847 0 1614600 -17.883847 -17.883847 0.0024207308 0.00065713775 0.0044541162 0.0021509386 -17.883847 0 1614666 -17.883847 -17.883847 -0.00027799208 -3.332311e-05 -0.00057262672 -0.00022802643 -17.883847 0 Loop time of 0.894967 on 1 procs for 471 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.883385681 -17.8838474744 -17.8838474744 Force two-norm initial, final = 0.113832 2.77444e-06 Force max component initial, final = 0.0992517 2.42861e-06 Final line search alpha, max atom move = 1 2.42861e-06 Iterations, force evaluations = 471 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83525 | 0.83525 | 0.83525 | 0.0 | 93.33 Neigh | 0.014202 | 0.014202 | 0.014202 | 0.0 | 1.59 Comm | 0.011492 | 0.011492 | 0.011492 | 0.0 | 1.28 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.05 Other | | 0.03346 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1614666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614666 -17.886553 -17.886553 -3.18796 -10.94308 9.777387 -8.3981871 -17.886553 0 1614700 -17.886612 -17.886612 -0.31286068 -1.2570057 0.46513217 -0.14670853 -17.886612 0 1614800 -17.886619 -17.886619 0.131981 -0.0061983829 0.06754222 0.33459917 -17.886619 0 1614900 -17.886619 -17.886619 0.019329221 -0.010018792 0.080561974 -0.012555518 -17.886619 0 1615000 -17.886619 -17.886619 -0.0049665214 -0.10691111 0.065796269 0.026215273 -17.886619 0 1615100 -17.886619 -17.886619 -0.0048995994 -0.014397001 -0.0055814479 0.0052796504 -17.886619 0 1615200 -17.886619 -17.886619 -0.0030518788 -0.0041796606 0.0021161068 -0.0070920826 -17.886619 0 1615300 -17.886619 -17.886619 -0.0026634789 0.0041679732 -0.0088879714 -0.0032704384 -17.886619 0 1615400 -17.886619 -17.886619 0.0067375171 0.0029304227 0.010638634 0.0066434948 -17.886619 0 1615500 -17.886619 -17.886619 -0.00021654128 8.5811219e-06 -0.0005218653 -0.00013633965 -17.886619 0 1615546 -17.886619 -17.886619 -3.7916528e-05 -0.00016742994 2.7232918e-05 2.6447441e-05 -17.886619 0 Loop time of 1.75268 on 1 procs for 880 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8865526804 -17.8866192736 -17.8866192736 Force two-norm initial, final = 0.0720633 7.55911e-07 Force max component initial, final = 0.0464204 7.10319e-07 Final line search alpha, max atom move = 1 7.10319e-07 Iterations, force evaluations = 880 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.662 | 1.662 | 1.662 | 0.0 | 94.82 Neigh | 0.0030253 | 0.0030253 | 0.0030253 | 0.0 | 0.17 Comm | 0.020236 | 0.020236 | 0.020236 | 0.0 | 1.15 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.05 Other | | 0.06633 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1615546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615546 -17.88476 -17.88476 2.0916166 -10.966439 11.350516 5.8907735 -17.88476 0 1615600 -17.884797 -17.884797 0.035683537 -0.094872452 -0.013589508 0.21551257 -17.884797 0 1615700 -17.884798 -17.884798 0.0010646346 0.005594219 0.00061752689 -0.0030178422 -17.884798 0 1615800 -17.884798 -17.884798 -0.0028286406 -0.003749998 0.00010045156 -0.0048363752 -17.884798 0 1615854 -17.884798 -17.884798 0.00011247937 0.00026060692 -0.00042145531 0.00049828651 -17.884798 0 Loop time of 0.626229 on 1 procs for 308 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8847596147 -17.8847979546 -17.8847979546 Force two-norm initial, final = 0.0716248 2.98325e-06 Force max component initial, final = 0.0481442 2.11348e-06 Final line search alpha, max atom move = 1 2.11348e-06 Iterations, force evaluations = 308 615 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59123 | 0.59123 | 0.59123 | 0.0 | 94.41 Neigh | 0.003463 | 0.003463 | 0.003463 | 0.0 | 0.55 Comm | 0.0074031 | 0.0074031 | 0.0074031 | 0.0 | 1.18 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.01 Modify | 0.00030708 | 0.00030708 | 0.00030708 | 0.0 | 0.05 Other | | 0.02377 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 10 Dangerous builds = 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 : 1615854 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615854 -17.888603 -17.888603 -4.8068022 -1.0323992 -1.2781502 -12.109857 -17.888603 0 1615900 -17.888715 -17.888715 -0.3874312 -0.2815566 -0.53384415 -0.34689284 -17.888715 0 1616000 -17.888722 -17.888722 0.11638029 0.16041077 0.215833 -0.027102901 -17.888722 0 1616100 -17.888723 -17.888723 0.10466482 0.088108279 0.082411298 0.14347489 -17.888723 0 1616200 -17.888723 -17.888723 0.0028196513 -0.009083082 -0.0033411617 0.020883198 -17.888723 0 1616300 -17.888723 -17.888723 -0.033571463 -0.043803631 -0.026744559 -0.030166199 -17.888723 0 1616400 -17.888723 -17.888723 0.00048633077 0.00057659258 0.00039806207 0.00048433766 -17.888723 0 1616500 -17.888723 -17.888723 -1.8364066e-05 2.398855e-05 8.409668e-06 -8.7490416e-05 -17.888723 0 1616595 -17.888723 -17.888723 -6.1895661e-07 -1.9302601e-07 -1.1285792e-06 -5.352646e-07 -17.888723 0 Loop time of 1.36835 on 1 procs for 741 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8886032442 -17.8887233498 -17.8887233498 Force two-norm initial, final = 0.0528135 1.15771e-08 Force max component initial, final = 0.0513681 4.78647e-09 Final line search alpha, max atom move = 0.5 2.39323e-09 Iterations, force evaluations = 741 1479 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2892 | 1.2892 | 1.2892 | 0.0 | 94.21 Neigh | 0.0098841 | 0.0098841 | 0.0098841 | 0.0 | 0.72 Comm | 0.016721 | 0.016721 | 0.016721 | 0.0 | 1.22 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.05 Other | | 0.05178 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1616595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616595 -17.884277 -17.884277 5.550198 -9.7985344 12.424031 14.025097 -17.884277 0 1616600 -17.884344 -17.884344 -9.2345303 -28.774832 1.7571024 -0.6858612 -17.884344 0 1616700 -17.884434 -17.884434 -0.03006322 0.1827134 -0.49561209 0.22270902 -17.884434 0 1616800 -17.884435 -17.884435 -0.16413239 -0.14945219 -0.20322666 -0.13971833 -17.884435 0 1616900 -17.884435 -17.884435 -0.016076825 0.061789865 -0.02519054 -0.084829799 -17.884435 0 1617000 -17.884435 -17.884435 -0.037751681 -0.038289865 -0.047951654 -0.027013524 -17.884435 0 1617100 -17.884435 -17.884435 -0.027255453 -0.021094091 0.004000649 -0.064672917 -17.884435 0 1617200 -17.884435 -17.884435 0.00086606694 0.00177599 0.0048536986 -0.0040314879 -17.884435 0 1617300 -17.884435 -17.884435 -0.00040967104 -0.0004580895 -0.00037238586 -0.00039853776 -17.884435 0 1617400 -17.884435 -17.884435 -0.00055689868 -0.00025631676 0.00037137769 -0.001785757 -17.884435 0 1617500 -17.884435 -17.884435 1.7273499e-05 3.0467137e-05 2.9302688e-05 -7.9493293e-06 -17.884435 0 1617600 -17.884435 -17.884435 5.3588127e-07 -3.7047778e-06 -1.5901519e-06 6.9025735e-06 -17.884435 0 1617602 -17.884435 -17.884435 -9.1145476e-07 -1.7635486e-07 -6.5237945e-07 -1.90563e-06 -17.884435 0 Loop time of 1.9491 on 1 procs for 1007 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8842765459 -17.8844354586 -17.8844354586 Force two-norm initial, final = 0.0904434 1.16658e-08 Force max component initial, final = 0.0594838 8.08194e-09 Final line search alpha, max atom move = 1 8.08194e-09 Iterations, force evaluations = 1007 2013 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8444 | 1.8444 | 1.8444 | 0.0 | 94.63 Neigh | 0.008534 | 0.008534 | 0.008534 | 0.0 | 0.44 Comm | 0.022828 | 0.022828 | 0.022828 | 0.0 | 1.17 Output | 0.00017476 | 0.00017476 | 0.00017476 | 0.0 | 0.01 Modify | 0.0010099 | 0.0010099 | 0.0010099 | 0.0 | 0.05 Other | | 0.07211 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1617602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1617602 -17.878051 -17.878051 7.4744116 -9.3118445 11.795139 19.93994 -17.878051 0 1617700 -17.878349 -17.878349 -0.46976786 -0.33756204 -0.24332664 -0.8284149 -17.878349 0 1617800 -17.878351 -17.878351 -0.25662509 -0.37699414 -0.039741235 -0.3531399 -17.878351 0 1617900 -17.878352 -17.878352 -0.031387233 -0.069727101 -0.0058532212 -0.018581377 -17.878352 0 1618000 -17.878352 -17.878352 0.030882361 0.057295906 0.10341719 -0.06806601 -17.878352 0 1618100 -17.878352 -17.878352 -0.0015345393 -0.0060927852 -0.0021513961 0.0036405633 -17.878352 0 1618117 -17.878352 -17.878352 0.00058956266 0.00031387343 0.00053870513 0.00091610942 -17.878352 0 Loop time of 1.08952 on 1 procs for 515 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 = -17.8780514167 -17.8783517002 -17.8783517002 Force two-norm initial, final = 0.10721 6.02401e-06 Force max component initial, final = 0.0845831 3.88581e-06 Final line search alpha, max atom move = 1 3.88581e-06 Iterations, force evaluations = 515 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0111 | 1.0111 | 1.0111 | 0.0 | 92.80 Neigh | 0.012481 | 0.012481 | 0.012481 | 0.0 | 1.15 Comm | 0.012323 | 0.012323 | 0.012323 | 0.0 | 1.13 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.05 Other | | 0.05305 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1618117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618117 -17.871494 -17.871494 8.0735036 -7.6019574 10.344447 21.478021 -17.871494 0 1618200 -17.871828 -17.871828 0.2871255 -0.5216004 1.0803679 0.30260898 -17.871828 0 1618300 -17.871833 -17.871833 -0.032546081 0.013850315 -0.11821566 0.0067270966 -17.871833 0 1618400 -17.871833 -17.871833 -0.0011705017 -0.0011593317 -0.002563334 0.00021116075 -17.871833 0 1618472 -17.871833 -17.871833 -1.4742241e-07 1.8076569e-06 -1.2839422e-06 -9.6598193e-07 -17.871833 0 Loop time of 0.643256 on 1 procs for 355 steps with 116 atoms 93.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8714942742 -17.8718325434 -17.8718325434 Force two-norm initial, final = 0.107639 3.58902e-07 Force max component initial, final = 0.0911265 7.19206e-08 Final line search alpha, max atom move = 0.5 3.59603e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60013 | 0.60013 | 0.60013 | 0.0 | 93.30 Neigh | 0.012571 | 0.012571 | 0.012571 | 0.0 | 1.95 Comm | 0.0078342 | 0.0078342 | 0.0078342 | 0.0 | 1.22 Output | 4.6253e-05 | 4.6253e-05 | 4.6253e-05 | 0.0 | 0.01 Modify | 0.00032854 | 0.00032854 | 0.00032854 | 0.0 | 0.05 Other | | 0.02235 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1618472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618472 -17.865529 -17.865529 7.453255 -5.9047697 8.4582254 19.806309 -17.865529 0 1618500 -17.8658 -17.8658 0.29203092 0.44138458 0.10418291 0.33052528 -17.8658 0 1618600 -17.865829 -17.865829 0.26515967 0.010903091 0.46978215 0.31479376 -17.865829 0 1618700 -17.865833 -17.865833 -0.0593893 0.15694344 -0.2626096 -0.072501742 -17.865833 0 1618800 -17.865835 -17.865835 -0.11626927 -0.32867881 -0.24030781 0.2201788 -17.865835 0 1618900 -17.865837 -17.865837 -0.13921868 -0.34461055 -0.25241076 0.17936528 -17.865837 0 1619000 -17.865837 -17.865837 -0.050549465 -0.16318884 -0.020333559 0.031874005 -17.865837 0 1619100 -17.865837 -17.865837 -0.0094899033 -0.01424616 0.0041619779 -0.018385528 -17.865837 0 1619200 -17.865837 -17.865837 -0.014806251 0.00072858476 -0.016299959 -0.02884738 -17.865837 0 1619300 -17.865837 -17.865837 0.00049770449 0.0018879594 0.0027099243 -0.0031047703 -17.865837 0 1619400 -17.865837 -17.865837 0.0014793062 0.0014443442 0.002157438 0.00083613632 -17.865837 0 1619500 -17.865837 -17.865837 0.00051602935 0.00084274899 -0.00085576258 0.0015611016 -17.865837 0 1619600 -17.865837 -17.865837 1.9742089e-05 -1.0040281e-05 -4.3379891e-05 0.00011264644 -17.865837 0 1619635 -17.865837 -17.865837 -9.467017e-06 1.4595865e-05 -1.2244438e-05 -3.0752478e-05 -17.865837 0 Loop time of 2.0473 on 1 procs for 1163 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8655291684 -17.8658371311 -17.8658371311 Force two-norm initial, final = 0.0961528 1.84903e-07 Force max component initial, final = 0.0840531 1.30498e-07 Final line search alpha, max atom move = 1 1.30498e-07 Iterations, force evaluations = 1163 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9344 | 1.9344 | 1.9344 | 0.0 | 94.48 Neigh | 0.010691 | 0.010691 | 0.010691 | 0.0 | 0.52 Comm | 0.024592 | 0.024592 | 0.024592 | 0.0 | 1.20 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.01 Modify | 0.0010741 | 0.0010741 | 0.0010741 | 0.0 | 0.05 Other | | 0.07638 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619635 -17.86073 -17.86073 6.0546892 -4.2710159 6.3757819 16.059302 -17.86073 0 1619700 -17.860913 -17.860913 0.14307716 0.17712171 0.14794215 0.10416762 -17.860913 0 1619800 -17.860917 -17.860917 6.7822449e-05 0.00034357817 -0.0038990392 0.0037589284 -17.860917 0 1619900 -17.860917 -17.860917 -0.0052815433 -0.0071735496 -0.0051266583 -0.0035444218 -17.860917 0 1619911 -17.860917 -17.860917 3.3177565e-05 -0.00059521509 0.00070678815 -1.2040372e-05 -17.860917 0 Loop time of 0.586053 on 1 procs for 276 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 = -17.8607298363 -17.8609171192 -17.8609171192 Force two-norm initial, final = 0.0766766 4.29069e-06 Force max component initial, final = 0.0681688 3.00062e-06 Final line search alpha, max atom move = 1 3.00062e-06 Iterations, force evaluations = 276 552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54408 | 0.54408 | 0.54408 | 0.0 | 92.84 Neigh | 0.012913 | 0.012913 | 0.012913 | 0.0 | 2.20 Comm | 0.0074122 | 0.0074122 | 0.0074122 | 0.0 | 1.26 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.01 Modify | 0.0002737 | 0.0002737 | 0.0002737 | 0.0 | 0.05 Other | | 0.02132 | | | 3.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 30 Dangerous builds = 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 : 1619911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619911 -17.857295 -17.857295 3.9122978 -3.4115371 3.9192413 11.229189 -17.857295 0 1620000 -17.857386 -17.857386 -0.52872541 -1.47996 -0.25655323 0.15033698 -17.857386 0 1620100 -17.857387 -17.857387 0.019966135 0.14221081 -0.12978287 0.047470471 -17.857387 0 1620200 -17.857387 -17.857387 0.013976283 0.0020388669 0.0033118143 0.036578168 -17.857387 0 1620300 -17.857387 -17.857387 0.018986602 -0.01158583 -0.0020843905 0.070630025 -17.857387 0 1620400 -17.857387 -17.857387 0.0081486548 -0.0030977066 -0.0091267611 0.036670432 -17.857387 0 1620500 -17.857387 -17.857387 0.0069279887 0.011671505 0.0021037101 0.0070087514 -17.857387 0 1620600 -17.857387 -17.857387 0.0083285785 0.015521798 -0.0016200261 0.011083964 -17.857387 0 1620700 -17.857387 -17.857387 -0.0011389828 -0.0033389259 -0.00023394081 0.00015591841 -17.857387 0 1620767 -17.857387 -17.857387 0.0008111179 0.00080170869 0.00032004492 0.0013116001 -17.857387 0 Loop time of 1.7056 on 1 procs for 856 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8572951894 -17.8573870651 -17.8573870651 Force two-norm initial, final = 0.0533096 6.86999e-06 Force max component initial, final = 0.0476745 5.56835e-06 Final line search alpha, max atom move = 1 5.56835e-06 Iterations, force evaluations = 856 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6132 | 1.6132 | 1.6132 | 0.0 | 94.58 Neigh | 0.0063984 | 0.0063984 | 0.0063984 | 0.0 | 0.38 Comm | 0.020081 | 0.020081 | 0.020081 | 0.0 | 1.18 Output | 0.0001421 | 0.0001421 | 0.0001421 | 0.0 | 0.01 Modify | 0.0008657 | 0.0008657 | 0.0008657 | 0.0 | 0.05 Other | | 0.06494 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1620767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620767 -17.855354 -17.855354 2.3513514 -1.4285875 2.3093507 6.1732911 -17.855354 0 1620800 -17.85538 -17.85538 -0.13639052 0.48447532 -0.1959988 -0.69764807 -17.85538 0 1620900 -17.855381 -17.855381 0.025205848 0.038326518 -0.019949258 0.057240284 -17.855381 0 1621000 -17.855381 -17.855381 -0.0011616671 -0.0023078023 -0.0060888427 0.0049116436 -17.855381 0 1621066 -17.855381 -17.855381 -2.0518866e-05 2.3438427e-06 -4.2138153e-05 -2.1762287e-05 -17.855381 0 Loop time of 0.547209 on 1 procs for 299 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 = -17.8553537128 -17.8553814759 -17.8553814759 Force two-norm initial, final = 0.029059 3.60986e-07 Force max component initial, final = 0.0262124 1.78934e-07 Final line search alpha, max atom move = 1 1.78934e-07 Iterations, force evaluations = 299 597 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51689 | 0.51689 | 0.51689 | 0.0 | 94.46 Neigh | 0.002615 | 0.002615 | 0.002615 | 0.0 | 0.48 Comm | 0.0066805 | 0.0066805 | 0.0066805 | 0.0 | 1.22 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.01 Modify | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.06 Other | | 0.02066 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621066 -17.854984 -17.854984 0.35108418 -0.12821141 0.35259449 0.82886945 -17.854984 0 1621100 -17.854984 -17.854984 0.048433879 0.013846881 0.14156333 -0.010108576 -17.854984 0 1621156 -17.854984 -17.854984 0.00021759458 0.00041991508 0.00026582712 -3.2958451e-05 -17.854984 0 Loop time of 0.15115 on 1 procs for 90 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 = -17.8549838735 -17.8549843224 -17.8549843224 Force two-norm initial, final = 0.00390977 3.82595e-06 Force max component initial, final = 0.00351972 1.78316e-06 Final line search alpha, max atom move = 1 1.78316e-06 Iterations, force evaluations = 90 180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.14352 | 0.14352 | 0.14352 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 1.18 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 7.2479e-05 | 7.2479e-05 | 7.2479e-05 | 0.0 | 0.05 Other | | 0.005751 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1621156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621156 -17.856211 -17.856211 -1.6219454 1.1210415 -1.5665551 -4.4203225 -17.856211 0 1621200 -17.856226 -17.856226 -0.091518778 0.18483748 -0.73193182 0.272538 -17.856226 0 1621300 -17.856226 -17.856226 0.11823678 0.050131449 0.15441263 0.15016624 -17.856226 0 1621400 -17.856227 -17.856227 0.039563175 0.0044307563 0.076862937 0.037395831 -17.856227 0 1621500 -17.856227 -17.856227 -0.00043040255 8.1053235e-06 -0.0017423414 0.00044302848 -17.856227 0 1621600 -17.856227 -17.856227 0.0014181693 0.00065467422 0.0023739401 0.0012258936 -17.856227 0 1621700 -17.856227 -17.856227 0.00011845052 0.0001179506 0.00016851999 6.8880965e-05 -17.856227 0 1621800 -17.856227 -17.856227 0.00010573666 0.00029726109 -0.00028564303 0.00030559192 -17.856227 0 1621900 -17.856227 -17.856227 -0.00060284416 -2.9983416e-05 -0.00085767231 -0.00092087675 -17.856227 0 1621956 -17.856227 -17.856227 -5.4058053e-06 -4.0527e-06 -7.0608177e-06 -5.1038983e-06 -17.856227 0 Loop time of 1.40484 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 = -17.8562111628 -17.8562265109 -17.8562265109 Force two-norm initial, final = 0.0207993 6.10035e-08 Force max component initial, final = 0.0187707 2.99821e-08 Final line search alpha, max atom move = 1 2.99821e-08 Iterations, force evaluations = 800 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3307 | 1.3307 | 1.3307 | 0.0 | 94.72 Neigh | 0.0035565 | 0.0035565 | 0.0035565 | 0.0 | 0.25 Comm | 0.017665 | 0.017665 | 0.017665 | 0.0 | 1.26 Output | 0.00011897 | 0.00011897 | 0.00011897 | 0.0 | 0.01 Modify | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.05 Other | | 0.0521 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1621956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621956 -17.859037 -17.859037 -3.1273549 3.3707745 -3.4506108 -9.3022285 -17.859037 0 1622000 -17.859099 -17.859099 -0.61433135 -0.097534148 -0.77076387 -0.97469603 -17.859099 0 1622100 -17.859102 -17.859102 -0.32111908 -0.56896352 -0.050690048 -0.34370368 -17.859102 0 1622200 -17.859104 -17.859104 -0.0717295 -0.28354685 0.011650685 0.056707665 -17.859104 0 1622300 -17.859104 -17.859104 -0.050338972 -0.18382581 0.062870604 -0.030061709 -17.859104 0 1622400 -17.859105 -17.859105 -0.0016393363 0.0054662182 -0.00020309069 -0.010181137 -17.859105 0 1622500 -17.859105 -17.859105 -4.3108978e-05 -0.00051375273 -0.00044831098 0.00083273678 -17.859105 0 1622600 -17.859105 -17.859105 -1.0032112e-05 3.8995333e-05 3.0035868e-05 -9.9127537e-05 -17.859105 0 Loop time of 1.17713 on 1 procs for 644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8590370504 -17.8591049912 -17.8591049912 Force two-norm initial, final = 0.0451335 8.58327e-07 Force max component initial, final = 0.0394995 4.20931e-07 Final line search alpha, max atom move = 1 4.20931e-07 Iterations, force evaluations = 644 1287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1132 | 1.1132 | 1.1132 | 0.0 | 94.57 Neigh | 0.004662 | 0.004662 | 0.004662 | 0.0 | 0.40 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 1.27 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.05 Other | | 0.04366 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 12 Dangerous builds = 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 : 1622600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622600 -17.863316 -17.863316 -5.1615893 3.6430141 -5.2968724 -13.83091 -17.863316 0 1622700 -17.863468 -17.863468 -0.38076112 -0.77035809 -0.34807383 -0.023851434 -17.863468 0 1622800 -17.863469 -17.863469 0.046061066 0.023068977 0.029308547 0.085805674 -17.863469 0 1622900 -17.863469 -17.863469 -0.028923468 -0.038702781 -0.024290481 -0.023777142 -17.863469 0 1623000 -17.863469 -17.863469 -0.00093558623 -0.0011443985 -0.00099687235 -0.00066548785 -17.863469 0 1623100 -17.863469 -17.863469 0.0018656782 0.0020761343 0.0021956759 0.0013252243 -17.863469 0 1623200 -17.863469 -17.863469 -4.0511746e-05 -4.7791778e-05 -4.4800576e-05 -2.8942885e-05 -17.863469 0 1623300 -17.863469 -17.863469 9.6485233e-07 1.578451e-06 1.7999719e-06 -4.8386591e-07 -17.863469 0 1623368 -17.863469 -17.863469 -3.9627628e-06 -3.9620796e-06 -2.4057493e-06 -5.5204596e-06 -17.863469 0 Loop time of 1.33228 on 1 procs for 768 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8633164383 -17.863468812 -17.863468812 Force two-norm initial, final = 0.0657293 3.06638e-08 Force max component initial, final = 0.0587233 2.34394e-08 Final line search alpha, max atom move = 1 2.34394e-08 Iterations, force evaluations = 768 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2569 | 1.2569 | 1.2569 | 0.0 | 94.34 Neigh | 0.0076313 | 0.0076313 | 0.0076313 | 0.0 | 0.57 Comm | 0.017173 | 0.017173 | 0.017173 | 0.0 | 1.29 Output | 0.00013304 | 0.00013304 | 0.00013304 | 0.0 | 0.01 Modify | 0.00072217 | 0.00072217 | 0.00072217 | 0.0 | 0.05 Other | | 0.04976 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1623368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623368 -17.868806 -17.868806 -6.4687401 5.5160963 -7.6087414 -17.313575 -17.868806 0 1623400 -17.869026 -17.869026 0.38553305 0.28770872 0.4009956 0.46789484 -17.869026 0 1623500 -17.869049 -17.869049 -0.020556846 -0.049171623 0.050112073 -0.062610988 -17.869049 0 1623600 -17.869049 -17.869049 -0.011892157 0.018638117 -0.01972312 -0.034591467 -17.869049 0 1623700 -17.869049 -17.869049 0.029423869 0.012710549 0.0027934682 0.07276759 -17.869049 0 1623800 -17.86905 -17.86905 -0.045155947 -0.036053666 -0.092764107 -0.0066500677 -17.86905 0 1623900 -17.86905 -17.86905 -0.018800695 -0.028157334 -0.027356444 -0.00088830882 -17.86905 0 1624000 -17.86905 -17.86905 -0.0062775971 -0.012408826 -0.0044590589 -0.0019649068 -17.86905 0 1624100 -17.86905 -17.86905 0.001532603 0.0024692176 0.0018903577 0.00023823363 -17.86905 0 1624200 -17.86905 -17.86905 0.0003026641 0.0016254336 0.0001672576 -0.00088469888 -17.86905 0 1624225 -17.86905 -17.86905 -0.00014846379 -6.7850549e-05 5.7363597e-05 -0.00043490443 -17.86905 0 Loop time of 1.71983 on 1 procs for 857 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 = -17.8688062113 -17.8690496201 -17.8690496201 Force two-norm initial, final = 0.0848145 1.98408e-06 Force max component initial, final = 0.0734978 1.84628e-06 Final line search alpha, max atom move = 1 1.84628e-06 Iterations, force evaluations = 857 1711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6182 | 1.6182 | 1.6182 | 0.0 | 94.09 Neigh | 0.01724 | 0.01724 | 0.01724 | 0.0 | 1.00 Comm | 0.021449 | 0.021449 | 0.021449 | 0.0 | 1.25 Output | 0.00016141 | 0.00016141 | 0.00016141 | 0.0 | 0.01 Modify | 0.00088906 | 0.00088906 | 0.00088906 | 0.0 | 0.05 Other | | 0.06188 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 38 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1624225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624225 -17.875095 -17.875095 -7.9736512 5.1728422 -8.7819726 -20.311823 -17.875095 0 1624300 -17.875411 -17.875411 0.68687716 0.66203843 0.48363025 0.91496281 -17.875411 0 1624400 -17.875414 -17.875414 -0.17070269 -0.27217606 -0.015346828 -0.22458519 -17.875414 0 1624500 -17.875415 -17.875415 0.01742973 -0.1130763 -0.0068099201 0.17217541 -17.875415 0 1624600 -17.875418 -17.875418 0.13282838 0.22297575 0.16296246 0.012546914 -17.875418 0 1624700 -17.875419 -17.875419 0.00021161021 0.00019718686 -0.00049867611 0.00093631987 -17.875419 0 1624795 -17.875419 -17.875419 -6.0603133e-05 -0.0001060521 -0.00011088484 3.5127536e-05 -17.875419 0 Loop time of 1.11504 on 1 procs for 570 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8750953727 -17.8754186469 -17.8754186469 Force two-norm initial, final = 0.0977768 9.02251e-07 Force max component initial, final = 0.0862077 4.70538e-07 Final line search alpha, max atom move = 1 4.70538e-07 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0432 | 1.0432 | 1.0432 | 0.0 | 93.56 Neigh | 0.015206 | 0.015206 | 0.015206 | 0.0 | 1.36 Comm | 0.01454 | 0.01454 | 0.01454 | 0.0 | 1.30 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.05 Other | | 0.04152 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 39 Dangerous builds = 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 : 1624795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1624795 -17.881406 -17.881406 -7.0668384 7.9729741 -10.26797 -18.905519 -17.881406 0 1624800 -17.881563 -17.881563 4.0063094 22.723964 -9.6543375 -1.050698 -17.881563 0 1624900 -17.881704 -17.881704 0.012093895 -0.0034905984 0.092549965 -0.05277768 -17.881704 0 1625000 -17.881706 -17.881706 0.066506748 0.069595795 0.039015032 0.090909419 -17.881706 0 1625100 -17.881706 -17.881706 0.0076880824 0.030492935 0.0046686014 -0.012097289 -17.881706 0 1625200 -17.881706 -17.881706 0.00049502968 0.0013814272 -0.0018377834 0.0019414452 -17.881706 0 1625300 -17.881706 -17.881706 -9.0285184e-06 0.00019715169 -0.00011249339 -0.00011174386 -17.881706 0 1625383 -17.881706 -17.881706 8.3814673e-07 -5.5831896e-06 1.5131037e-08 8.0824987e-06 -17.881706 0 Loop time of 1.07975 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8814056103 -17.8817055931 -17.8817055931 Force two-norm initial, final = 0.0985957 7.02223e-08 Force max component initial, final = 0.080219 3.42973e-08 Final line search alpha, max atom move = 1 3.42973e-08 Iterations, force evaluations = 588 1173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0131 | 1.0131 | 1.0131 | 0.0 | 93.83 Neigh | 0.012322 | 0.012322 | 0.012322 | 0.0 | 1.14 Comm | 0.014091 | 0.014091 | 0.014091 | 0.0 | 1.31 Output | 9.6321e-05 | 9.6321e-05 | 9.6321e-05 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.05 Other | | 0.0396 | | | 3.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625383 -17.886399 -17.886399 -5.5064006 9.6114226 -11.312269 -14.818355 -17.886399 0 1625400 -17.886563 -17.886563 -3.7632971 0.22353672 -5.8220161 -5.6914118 -17.886563 0 1625500 -17.886586 -17.886586 -0.1892988 -0.90343943 0.761482 -0.42593897 -17.886586 0 1625600 -17.88659 -17.88659 -0.024755308 0.0317124 0.054782806 -0.16076113 -17.88659 0 1625700 -17.88659 -17.88659 -0.016266129 0.034418525 -0.084884655 0.0016677431 -17.88659 0 1625800 -17.88659 -17.88659 0.008739293 -0.0038251358 -0.011858152 0.041901167 -17.88659 0 1625900 -17.88659 -17.88659 0.0029358348 0.012411899 0.0022965934 -0.0059009881 -17.88659 0 1626000 -17.88659 -17.88659 -0.0003398075 -0.00028782768 -0.00062236017 -0.00010923463 -17.88659 0 1626088 -17.88659 -17.88659 -7.2701328e-08 -1.5128079e-06 4.039322e-07 8.9077168e-07 -17.88659 0 Loop time of 1.3789 on 1 procs for 705 steps with 116 atoms 96.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8863991984 -17.8865899996 -17.8865899996 Force two-norm initial, final = 0.0898276 1.0928e-08 Force max component initial, final = 0.0628628 6.41509e-09 Final line search alpha, max atom move = 0.5 3.20754e-09 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2904 | 1.2904 | 1.2904 | 0.0 | 93.58 Neigh | 0.011037 | 0.011037 | 0.011037 | 0.0 | 0.80 Comm | 0.026731 | 0.026731 | 0.026731 | 0.0 | 1.94 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00063777 | 0.00063777 | 0.00063777 | 0.0 | 0.05 Other | | 0.04996 | | | 3.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 28 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626088 -17.888509 -17.888509 -1.8158488 11.297052 -10.901084 -5.8435152 -17.888509 0 1626100 -17.888543 -17.888543 -1.1085384 0.61699774 -3.5796168 -0.36299612 -17.888543 0 1626200 -17.888549 -17.888549 -0.17410216 -0.29481306 -0.18854216 -0.038951247 -17.888549 0 1626300 -17.888549 -17.888549 -0.015540455 0.062708286 0.003630267 -0.11295992 -17.888549 0 1626400 -17.888549 -17.888549 0.081100429 0.079569476 0.077738003 0.085993809 -17.888549 0 1626500 -17.888549 -17.888549 -0.012137958 -0.019534835 -0.020855173 0.003976134 -17.888549 0 1626600 -17.888549 -17.888549 -0.0011763597 -0.0090819239 0.00043228876 0.005120556 -17.888549 0 1626700 -17.888549 -17.888549 -0.00013541582 0.0018771592 -0.0072523809 0.0049689742 -17.888549 0 1626800 -17.888549 -17.888549 0.00011916301 0.0004497928 0.0013651438 -0.0014574475 -17.888549 0 1626877 -17.888549 -17.888549 0.00012047411 0.0001126199 0.00010437077 0.00014443165 -17.888549 0 Loop time of 1.50732 on 1 procs for 789 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8885094476 -17.8885490019 -17.8885490019 Force two-norm initial, final = 0.071218 9.08963e-07 Force max component initial, final = 0.0479162 6.12625e-07 Final line search alpha, max atom move = 1 6.12625e-07 Iterations, force evaluations = 789 1575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4265 | 1.4265 | 1.4265 | 0.0 | 94.64 Neigh | 0.0055039 | 0.0055039 | 0.0055039 | 0.0 | 0.37 Comm | 0.01789 | 0.01789 | 0.01789 | 0.0 | 1.19 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.01 Modify | 0.0007472 | 0.0007472 | 0.0007472 | 0.0 | 0.05 Other | | 0.05657 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1626877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626877 -17.885977 -17.885977 3.0100679 12.041134 -10.99146 7.9805294 -17.885977 0 1626900 -17.886029 -17.886029 0.77382607 0.8211535 1.3926862 0.10763852 -17.886029 0 1627000 -17.886037 -17.886037 -0.26845044 0.098126612 -0.49030512 -0.4131728 -17.886037 0 1627100 -17.886038 -17.886038 0.0067375708 0.0076839932 0.044271647 -0.031742927 -17.886038 0 1627200 -17.886038 -17.886038 0.011902714 -0.0080728038 0.028459927 0.015321018 -17.886038 0 1627300 -17.886038 -17.886038 2.5368256e-05 -0.00041371997 -0.00036574008 0.00085556482 -17.886038 0 1627400 -17.886038 -17.886038 2.1110474e-05 -8.5428126e-06 -2.5195545e-05 9.706978e-05 -17.886038 0 1627500 -17.886038 -17.886038 1.5863086e-06 1.0670123e-07 -1.5416546e-06 6.1938792e-06 -17.886038 0 1627590 -17.886038 -17.886038 5.4247306e-11 2.0259756e-08 -1.3672614e-09 -1.8729752e-08 -17.886038 0 Loop time of 1.38026 on 1 procs for 713 steps with 116 atoms 100.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8859767138 -17.886037691 -17.886037691 Force two-norm initial, final = 0.0772764 5.22331e-10 Force max component initial, final = 0.0510695 1.30806e-10 Final line search alpha, max atom move = 0.5 6.54028e-11 Iterations, force evaluations = 713 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3052 | 1.3052 | 1.3052 | 0.0 | 94.56 Neigh | 0.0069757 | 0.0069757 | 0.0069757 | 0.0 | 0.51 Comm | 0.016085 | 0.016085 | 0.016085 | 0.0 | 1.17 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.0006907 | 0.0006907 | 0.0006907 | 0.0 | 0.05 Other | | 0.05122 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 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 : 1627590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627590 -17.878004 -17.878004 9.2900068 11.964704 -9.2868009 25.192117 -17.878004 0 1627600 -17.878337 -17.878337 4.645922 4.9719049 2.4780882 6.4877728 -17.878337 0 1627700 -17.878474 -17.878474 0.2254402 0.2587907 0.11162894 0.30590095 -17.878474 0 1627800 -17.878477 -17.878477 0.1611209 0.30011068 0.12920211 0.054049901 -17.878477 0 1627900 -17.878477 -17.878477 -0.00069830283 0.0066445404 0.020887942 -0.029627391 -17.878477 0 1628000 -17.878477 -17.878477 0.033250562 0.040627267 0.021035097 0.038089322 -17.878477 0 1628100 -17.878477 -17.878477 0.0023413382 0.0023642152 0.0037002412 0.00095955829 -17.878477 0 1628176 -17.878477 -17.878477 0.00017589043 0.0009234496 0.00021024788 -0.00060602619 -17.878477 0 Loop time of 1.14678 on 1 procs for 586 steps with 116 atoms 99.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8780042836 -17.8784767856 -17.8784767856 Force two-norm initial, final = 0.126446 4.80334e-06 Force max component initial, final = 0.106855 3.9174e-06 Final line search alpha, max atom move = 1 3.9174e-06 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0791 | 1.0791 | 1.0791 | 0.0 | 94.10 Neigh | 0.011049 | 0.011049 | 0.011049 | 0.0 | 0.96 Comm | 0.013708 | 0.013708 | 0.013708 | 0.0 | 1.20 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.01 Modify | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.05 Other | | 0.04229 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15648 ave 15648 max 15648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15648 Ave neighs/atom = 134.897 Neighbor list builds = 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 : 1628176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628176 -17.865427 -17.865427 15.09407 10.528501 -6.9730712 41.726782 -17.865427 0 1628200 -17.866473 -17.866473 -0.18797355 0.91349267 0.38250493 -1.8599183 -17.866473 0 1628300 -17.866644 -17.866644 0.11664911 0.33681529 0.19142531 -0.17829326 -17.866644 0 1628400 -17.866647 -17.866647 0.29560796 0.133364 0.28670091 0.46675898 -17.866647 0 1628500 -17.866647 -17.866647 0.16804205 0.27941868 0.14240489 0.082302588 -17.866647 0 1628600 -17.866647 -17.866647 0.038621361 0.09642064 0.037658581 -0.018215138 -17.866647 0 1628700 -17.866647 -17.866647 0.0031730913 0.0048488808 0.002400843 0.0022695501 -17.866647 0 1628800 -17.866647 -17.866647 0.0065077362 0.0083639678 0.0047906534 0.0063685873 -17.866647 0 1628900 -17.866647 -17.866647 -2.1047745e-05 5.5776028e-05 5.4917113e-05 -0.00017383638 -17.866647 0 1629000 -17.866647 -17.866647 -0.00010931045 -0.00012268465 -0.00011800044 -8.7246258e-05 -17.866647 0 1629100 -17.866647 -17.866647 1.0864248e-07 -7.9861387e-07 -1.0699276e-06 2.1944689e-06 -17.866647 0 1629190 -17.866647 -17.866647 -1.310379e-06 -1.0450929e-06 -9.0680331e-07 -1.9792409e-06 -17.866647 0 Loop time of 1.98231 on 1 procs for 1014 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 = -17.865426846 -17.8666473617 -17.8666473617 Force two-norm initial, final = 0.188169 1.125e-08 Force max component initial, final = 0.177034 8.39654e-09 Final line search alpha, max atom move = 1 8.39654e-09 Iterations, force evaluations = 1014 2025 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8484 | 1.8484 | 1.8484 | 0.0 | 93.25 Neigh | 0.02608 | 0.02608 | 0.02608 | 0.0 | 1.32 Comm | 0.023071 | 0.023071 | 0.023071 | 0.0 | 1.16 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.05 Other | | 0.08362 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1629190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629190 -17.850476 -17.850476 19.657025 8.3265889 -3.838091 54.482578 -17.850476 0 1629200 -17.851843 -17.851843 15.168343 8.0244009 10.623921 26.856705 -17.851843 0 1629300 -17.852374 -17.852374 -0.61956989 0.071662887 -0.83887598 -1.0914966 -17.852374 0 1629400 -17.852375 -17.852375 0.019836127 -0.025501347 -0.00060257648 0.085612304 -17.852375 0 1629500 -17.852376 -17.852376 -0.0081447131 -0.042463994 -0.014864564 0.03289442 -17.852376 0 1629600 -17.852376 -17.852376 -0.0038834762 -0.0030538468 0.00092917496 -0.0095257568 -17.852376 0 1629700 -17.852376 -17.852376 0.0058569531 0.011082649 0.019691994 -0.013203784 -17.852376 0 1629800 -17.852376 -17.852376 0.0038077282 0.0034776496 0.0034189889 0.004526546 -17.852376 0 1629900 -17.852376 -17.852376 -0.00077429503 -0.00087104548 -0.00068966107 -0.00076217854 -17.852376 0 1630000 -17.852376 -17.852376 -3.9410887e-05 0.00035762284 -1.8335758e-05 -0.00045751974 -17.852376 0 1630006 -17.852376 -17.852376 5.166573e-05 -6.4079077e-05 0.00014830083 7.0775441e-05 -17.852376 0 Loop time of 1.67773 on 1 procs for 816 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 = -17.8504760839 -17.8523760249 -17.8523760249 Force two-norm initial, final = 0.238597 8.457e-07 Force max component initial, final = 0.231257 6.29852e-07 Final line search alpha, max atom move = 1 6.29852e-07 Iterations, force evaluations = 816 1629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5626 | 1.5626 | 1.5626 | 0.0 | 93.14 Neigh | 0.024326 | 0.024326 | 0.024326 | 0.0 | 1.45 Comm | 0.020114 | 0.020114 | 0.020114 | 0.0 | 1.20 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.01 Modify | 0.00086546 | 0.00086546 | 0.00086546 | 0.0 | 0.05 Other | | 0.06973 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1630006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630006 -17.835034 -17.835034 19.735725 4.2342528 -3.2328486 58.205772 -17.835034 0 1630100 -17.837144 -17.837144 -0.35782979 -0.43046311 -0.25697369 -0.38605256 -17.837144 0 1630200 -17.837211 -17.837211 0.068126475 0.074751558 0.057080707 0.07254716 -17.837211 0 1630300 -17.837211 -17.837211 0.037395144 -0.04406764 0.020972681 0.13528039 -17.837211 0 1630400 -17.837211 -17.837211 0.0045308773 0.0016170862 -0.0058656683 0.017841214 -17.837211 0 1630500 -17.837211 -17.837211 0.010543291 0.010419719 0.010394614 0.01081554 -17.837211 0 1630600 -17.837211 -17.837211 -0.00021494115 0.0030257043 -0.0026452882 -0.0010252395 -17.837211 0 1630700 -17.837211 -17.837211 -0.0091107357 -0.010156116 -0.011662641 -0.0055134492 -17.837211 0 1630800 -17.837211 -17.837211 -0.0039395572 -0.0054020216 -0.0062567936 -0.00015985631 -17.837211 0 1630900 -17.837211 -17.837211 0.00453808 0.0031171541 0.0018078195 0.0086892665 -17.837211 0 1631000 -17.837211 -17.837211 0.00030365698 0.00090134101 0.0016835973 -0.0016739673 -17.837211 0 1631100 -17.837211 -17.837211 0.00078442303 0.001603037 -0.00062331592 0.001373548 -17.837211 0 1631200 -17.837211 -17.837211 0.00021636123 0.00032348287 4.5138073e-05 0.00028046274 -17.837211 0 1631300 -17.837211 -17.837211 0.00045811818 -5.0960325e-05 0.0013512858 7.4029033e-05 -17.837211 0 1631400 -17.837211 -17.837211 0.00010838362 0.00013544261 7.6508105e-05 0.00011320014 -17.837211 0 1631420 -17.837211 -17.837211 -1.1684244e-06 -4.5562656e-06 4.5631098e-07 5.9468138e-07 -17.837211 0 Loop time of 2.66536 on 1 procs for 1414 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8350338695 -17.8372111782 -17.8372111782 Force two-norm initial, final = 0.252734 2.67262e-07 Force max component initial, final = 0.247198 5.56014e-08 Final line search alpha, max atom move = 0.5 2.78007e-08 Iterations, force evaluations = 1414 2824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5039 | 2.5039 | 2.5039 | 0.0 | 93.94 Neigh | 0.028856 | 0.028856 | 0.028856 | 0.0 | 1.08 Comm | 0.03251 | 0.03251 | 0.03251 | 0.0 | 1.22 Output | 0.00025392 | 0.00025392 | 0.00025392 | 0.0 | 0.01 Modify | 0.0013337 | 0.0013337 | 0.0013337 | 0.0 | 0.05 Other | | 0.09845 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1631420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631420 -17.820305 -17.820305 19.881615 1.2927067 -1.3688785 59.721017 -17.820305 0 1631500 -17.822457 -17.822457 -0.76089486 -1.1760178 -0.22524085 -0.8814259 -17.822457 0 1631600 -17.822469 -17.822469 0.23441921 0.29842422 0.16278137 0.24205203 -17.822469 0 1631700 -17.822471 -17.822471 0.097728759 0.095533803 -0.17288181 0.37053429 -17.822471 0 1631800 -17.822476 -17.822476 0.31727652 0.084843085 0.5209237 0.34606276 -17.822476 0 1631900 -17.822476 -17.822476 -0.0024559651 0.026715098 0.020084755 -0.054167748 -17.822476 0 1632000 -17.822476 -17.822476 0.0074726217 0.010584657 0.010920062 0.00091314648 -17.822476 0 1632100 -17.822476 -17.822476 0.0053192206 -2.3687855e-05 0.0010270174 0.014954332 -17.822476 0 1632200 -17.822476 -17.822476 1.6081854e-05 -0.0004441305 0.00059373874 -0.00010136268 -17.822476 0 1632300 -17.822476 -17.822476 4.0429446e-05 5.3188647e-05 3.4772178e-05 3.3327514e-05 -17.822476 0 1632400 -17.822476 -17.822476 2.656472e-08 5.9414943e-08 -9.7381785e-09 3.0017397e-08 -17.822476 0 1632437 -17.822476 -17.822476 -1.2532095e-07 -1.9761737e-07 -8.4329202e-08 -9.4016261e-08 -17.822476 0 Loop time of 1.95228 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8203052225 -17.8224759935 -17.8224759935 Force two-norm initial, final = 0.258277 1.00922e-09 Force max component initial, final = 0.253787 8.40415e-10 Final line search alpha, max atom move = 1 8.40415e-10 Iterations, force evaluations = 1017 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8319 | 1.8319 | 1.8319 | 0.0 | 93.83 Neigh | 0.022797 | 0.022797 | 0.022797 | 0.0 | 1.17 Comm | 0.023962 | 0.023962 | 0.023962 | 0.0 | 1.23 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00097895 | 0.00097895 | 0.00097895 | 0.0 | 0.05 Other | | 0.07247 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1632437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632437 -17.807049 -17.807049 19.215865 1.5943318 -0.98284054 57.036104 -17.807049 0 1632500 -17.808948 -17.808948 -2.4510755 -0.7086873 -4.6339562 -2.010583 -17.808948 0 1632600 -17.808998 -17.808998 -0.028450767 0.041439507 -0.063011468 -0.063780339 -17.808998 0 1632700 -17.809 -17.809 -0.040711552 0.051381817 -0.18405339 0.010536923 -17.809 0 1632800 -17.809001 -17.809001 0.04506405 0.050001369 0.027616263 0.057574518 -17.809001 0 1632900 -17.809001 -17.809001 0.00096080125 -0.013338991 0.020043385 -0.003821991 -17.809001 0 1633000 -17.809001 -17.809001 0.029891565 -0.0064098873 0.049622257 0.046462325 -17.809001 0 1633100 -17.809001 -17.809001 0.00078384008 -0.0071483459 0.0031380064 0.0063618597 -17.809001 0 1633200 -17.809001 -17.809001 0.0013921458 0.00047230855 0.0034712672 0.00023286158 -17.809001 0 1633300 -17.809001 -17.809001 -0.001159187 -0.0010676708 -0.0016203221 -0.00078956803 -17.809001 0 1633400 -17.809001 -17.809001 5.0467081e-05 0.00014999977 -2.5982757e-05 2.7384227e-05 -17.809001 0 1633471 -17.809001 -17.809001 -1.8490994e-06 -2.1809889e-06 -1.5374467e-06 -1.8288626e-06 -17.809001 0 Loop time of 2.05486 on 1 procs for 1034 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 = -17.8070494227 -17.8090013321 -17.8090013321 Force two-norm initial, final = 0.246687 1.55752e-08 Force max component initial, final = 0.242526 9.28046e-09 Final line search alpha, max atom move = 1 9.28046e-09 Iterations, force evaluations = 1034 2067 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9201 | 1.9201 | 1.9201 | 0.0 | 93.44 Neigh | 0.022285 | 0.022285 | 0.022285 | 0.0 | 1.08 Comm | 0.024647 | 0.024647 | 0.024647 | 0.0 | 1.20 Output | 0.00017405 | 0.00017405 | 0.00017405 | 0.0 | 0.01 Modify | 0.0010178 | 0.0010178 | 0.0010178 | 0.0 | 0.05 Other | | 0.08663 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1633471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633471 -17.795482 -17.795482 16.077045 -1.6783093 -0.80400431 50.713449 -17.795482 0 1633500 -17.796905 -17.796905 -0.8706051 -0.81667148 -0.74973466 -1.0454091 -17.796905 0 1633600 -17.797068 -17.797068 -0.2857687 -0.43529688 -0.1475164 -0.27449281 -17.797068 0 1633700 -17.797071 -17.797071 -0.061199231 -0.03619803 -0.06089705 -0.086502613 -17.797071 0 1633800 -17.797071 -17.797071 -0.023828922 -0.017646005 0.01923946 -0.073080222 -17.797071 0 1633900 -17.797071 -17.797071 -0.064786496 -0.061880637 -0.087883666 -0.044595183 -17.797071 0 1634000 -17.797071 -17.797071 -0.00058879183 -0.0070936637 -0.0027303318 0.00805762 -17.797071 0 1634100 -17.797071 -17.797071 0.0013648238 0.0014157642 0.0012102604 0.0014684467 -17.797071 0 1634200 -17.797071 -17.797071 -2.6079839e-05 -7.1717862e-05 -5.5319857e-05 4.8798203e-05 -17.797071 0 1634300 -17.797071 -17.797071 6.9149514e-05 9.216112e-05 7.2095513e-05 4.3191911e-05 -17.797071 0 1634389 -17.797071 -17.797071 -4.1038301e-08 1.7970816e-09 -2.1520312e-07 9.0291142e-08 -17.797071 0 Loop time of 1.74295 on 1 procs for 918 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7954815063 -17.797071257 -17.797071257 Force two-norm initial, final = 0.219498 1.22917e-09 Force max component initial, final = 0.215775 9.16112e-10 Final line search alpha, max atom move = 1 9.16112e-10 Iterations, force evaluations = 918 1833 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6276 | 1.6276 | 1.6276 | 0.0 | 93.38 Neigh | 0.026151 | 0.026151 | 0.026151 | 0.0 | 1.50 Comm | 0.022213 | 0.022213 | 0.022213 | 0.0 | 1.27 Output | 0.00015187 | 0.00015187 | 0.00015187 | 0.0 | 0.01 Modify | 0.00088215 | 0.00088215 | 0.00088215 | 0.0 | 0.05 Other | | 0.06599 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 67 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 : 1634389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634389 -17.785517 -17.785517 13.871099 -2.4404336 -0.54175325 44.595485 -17.785517 0 1634400 -17.786488 -17.786488 -14.917377 -16.574968 -17.059603 -11.11756 -17.786488 0 1634500 -17.786728 -17.786728 0.43807183 0.4190719 1.2840325 -0.38888891 -17.786728 0 1634600 -17.786736 -17.786736 -0.10351856 0.04821373 -0.3189397 -0.039829718 -17.786736 0 1634700 -17.786736 -17.786736 -0.05924523 -0.12485533 -0.041865111 -0.011015246 -17.786736 0 1634800 -17.786736 -17.786736 -0.0082649405 -0.0023170249 -0.010624388 -0.011853408 -17.786736 0 1634900 -17.786736 -17.786736 -0.00014777925 -0.00015818626 -1.760738e-05 -0.00026754411 -17.786736 0 1635000 -17.786736 -17.786736 -1.3204303e-06 -6.8404527e-06 2.7844998e-06 9.4661981e-08 -17.786736 0 1635089 -17.786736 -17.786736 1.5575068e-06 -3.3056909e-07 2.8567114e-06 2.146378e-06 -17.786736 0 Loop time of 1.37612 on 1 procs for 700 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7855166694 -17.7867362201 -17.7867362201 Force two-norm initial, final = 0.193221 1.53109e-08 Force max component initial, final = 0.189853 1.2167e-08 Final line search alpha, max atom move = 1 1.2167e-08 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2884 | 1.2884 | 1.2884 | 0.0 | 93.63 Neigh | 0.017976 | 0.017976 | 0.017976 | 0.0 | 1.31 Comm | 0.01719 | 0.01719 | 0.01719 | 0.0 | 1.25 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00072241 | 0.00072241 | 0.00072241 | 0.0 | 0.05 Other | | 0.0517 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1635089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635089 -17.777067 -17.777067 12.423034 -2.0551826 -0.0095249946 39.33381 -17.777067 0 1635100 -17.777765 -17.777765 -16.970433 -24.719321 -24.487065 -1.7049115 -17.777765 0 1635200 -17.777997 -17.777997 0.016067176 -0.051426929 0.087384457 0.012244001 -17.777997 0 1635300 -17.777999 -17.777999 0.069634075 0.23477632 -0.20027473 0.17440063 -17.777999 0 1635400 -17.777999 -17.777999 0.011767614 0.12672233 -0.13295399 0.041534495 -17.777999 0 1635500 -17.777999 -17.777999 0.0036236205 0.0048158066 -0.037578115 0.04363317 -17.777999 0 1635600 -17.777999 -17.777999 -0.000242658 -0.00052334948 -0.0074807975 0.007276173 -17.777999 0 1635700 -17.777999 -17.777999 -2.4174381e-05 -5.0289721e-05 -0.00024594057 0.00022370714 -17.777999 0 1635795 -17.777999 -17.777999 -6.2498998e-09 -1.8892966e-07 -2.9965081e-07 4.6983077e-07 -17.777999 0 Loop time of 1.39224 on 1 procs for 706 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7770669188 -17.7779993605 -17.7779993605 Force two-norm initial, final = 0.170313 2.30598e-08 Force max component initial, final = 0.167536 4.97552e-09 Final line search alpha, max atom move = 0.5 2.48776e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3096 | 1.3096 | 1.3096 | 0.0 | 94.06 Neigh | 0.013781 | 0.013781 | 0.013781 | 0.0 | 0.99 Comm | 0.016631 | 0.016631 | 0.016631 | 0.0 | 1.19 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00070715 | 0.00070715 | 0.00070715 | 0.0 | 0.05 Other | | 0.05141 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1635795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635795 -17.770122 -17.770122 10.259468 -2.1034243 0.056099337 32.82573 -17.770122 0 1635800 -17.770442 -17.770442 -41.31672 -51.94549 -53.745394 -18.259276 -17.770442 0 1635900 -17.770771 -17.770771 -0.21537994 -1.0818651 1.4238277 -0.9881024 -17.770771 0 1636000 -17.770778 -17.770778 -0.006422002 -0.0036254076 -0.010405689 -0.0052349097 -17.770778 0 1636100 -17.770778 -17.770778 -0.0065819626 -0.0046224498 -0.0061260939 -0.0089973441 -17.770778 0 1636200 -17.770778 -17.770778 0.00033015934 0.0022060814 -0.00087710898 -0.00033849437 -17.770778 0 1636300 -17.770778 -17.770778 -0.00060436112 0.0027636282 -0.00019213453 -0.004384577 -17.770778 0 1636400 -17.770778 -17.770778 -0.0011681701 -0.0011883627 -0.00010583573 -0.002210312 -17.770778 0 1636500 -17.770778 -17.770778 2.0280543e-06 -4.8276511e-05 4.9597158e-05 4.7635159e-06 -17.770778 0 1636600 -17.770778 -17.770778 3.7854938e-06 -6.1471742e-06 4.0519945e-05 -2.3016289e-05 -17.770778 0 1636682 -17.770778 -17.770778 -1.5441605e-06 -9.8855334e-07 3.9046463e-06 -7.5485746e-06 -17.770778 0 Loop time of 1.56401 on 1 procs for 887 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7701215646 -17.770777849 -17.770777849 Force two-norm initial, final = 0.142245 4.72513e-08 Force max component initial, final = 0.13988 3.21666e-08 Final line search alpha, max atom move = 0.5 1.60833e-08 Iterations, force evaluations = 887 1773 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4693 | 1.4693 | 1.4693 | 0.0 | 93.95 Neigh | 0.015891 | 0.015891 | 0.015891 | 0.0 | 1.02 Comm | 0.019392 | 0.019392 | 0.019392 | 0.0 | 1.24 Output | 0.0001514 | 0.0001514 | 0.0001514 | 0.0 | 0.01 Modify | 0.00082111 | 0.00082111 | 0.00082111 | 0.0 | 0.05 Other | | 0.05841 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1636682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636682 -17.764557 -17.764557 8.2019461 -1.9352487 0.075811766 26.465275 -17.764557 0 1636700 -17.764921 -17.764921 -0.76628375 -0.56299592 -1.0064494 -0.72940595 -17.764921 0 1636800 -17.764983 -17.764983 0.41427196 0.34923908 0.6951243 0.1984525 -17.764983 0 1636900 -17.764988 -17.764988 -0.11022436 -0.29028649 0.057556743 -0.097943337 -17.764988 0 1637000 -17.764988 -17.764988 0.12863094 0.19783954 0.083426001 0.10462727 -17.764988 0 1637100 -17.764989 -17.764989 -0.0053746723 -0.012918722 -0.03146524 0.028259945 -17.764989 0 1637200 -17.764989 -17.764989 -0.034406375 -0.018224054 -0.064102907 -0.020892163 -17.764989 0 1637300 -17.764989 -17.764989 -0.014277695 -0.010499503 -0.02104328 -0.011290304 -17.764989 0 1637400 -17.764989 -17.764989 -0.0038166195 0.010394954 -0.0078608241 -0.013983989 -17.764989 0 1637500 -17.764989 -17.764989 -0.00056872751 -0.00028562425 0.00089984009 -0.0023203984 -17.764989 0 1637596 -17.764989 -17.764989 -4.833542e-06 -8.0727038e-06 7.7363837e-07 -7.2015605e-06 -17.764989 0 Loop time of 1.6141 on 1 procs for 914 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7645571954 -17.7649893098 -17.7649893098 Force two-norm initial, final = 0.114766 4.81685e-08 Force max component initial, final = 0.11282 3.44255e-08 Final line search alpha, max atom move = 1 3.44255e-08 Iterations, force evaluations = 914 1827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5202 | 1.5202 | 1.5202 | 0.0 | 94.18 Neigh | 0.013391 | 0.013391 | 0.013391 | 0.0 | 0.83 Comm | 0.019681 | 0.019681 | 0.019681 | 0.0 | 1.22 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00080347 | 0.00080347 | 0.00080347 | 0.0 | 0.05 Other | | 0.05985 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 1637596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637596 -17.760293 -17.760293 6.2596812 -1.6209908 0.069456599 20.330578 -17.760293 0 1637600 -17.760319 -17.760319 -7.9039087 -13.057972 -13.766601 3.1128463 -17.760319 0 1637700 -17.760547 -17.760547 -0.28152785 -0.0059252495 -1.5969475 0.75828914 -17.760547 0 1637800 -17.760551 -17.760551 0.043397625 0.1394638 0.2147268 -0.22399772 -17.760551 0 1637900 -17.760551 -17.760551 -0.095554578 -0.035490621 -0.0081205492 -0.24305256 -17.760551 0 1638000 -17.760551 -17.760551 0.024890514 0.025827187 0.025809043 0.023035312 -17.760551 0 1638100 -17.760551 -17.760551 0.017705684 0.018450667 0.014686758 0.019979627 -17.760551 0 1638200 -17.760552 -17.760552 0.011809243 0.016837861 0.0083962802 0.010193587 -17.760552 0 1638300 -17.760552 -17.760552 0.015753198 0.03835099 0.064688247 -0.055779643 -17.760552 0 1638400 -17.760552 -17.760552 0.0012670665 0.0019363791 0.00081584751 0.0010489729 -17.760552 0 1638500 -17.760552 -17.760552 0.00016178783 5.119814e-05 2.320957e-05 0.00041095579 -17.760552 0 1638518 -17.760552 -17.760552 0.00045841108 0.00021572374 0.00062479815 0.00053471134 -17.760552 0 Loop time of 1.80922 on 1 procs for 922 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7602928549 -17.7605515821 -17.7605515821 Force two-norm initial, final = 0.0882151 3.64487e-06 Force max component initial, final = 0.086696 2.66495e-06 Final line search alpha, max atom move = 1 2.66495e-06 Iterations, force evaluations = 922 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7086 | 1.7086 | 1.7086 | 0.0 | 94.44 Neigh | 0.010775 | 0.010775 | 0.010775 | 0.0 | 0.60 Comm | 0.021368 | 0.021368 | 0.021368 | 0.0 | 1.18 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.01 Modify | 0.00091434 | 0.00091434 | 0.00091434 | 0.0 | 0.05 Other | | 0.0674 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1638518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638518 -17.757261 -17.757261 4.4257198 -1.2134124 0.049433055 14.441139 -17.757261 0 1638600 -17.75739 -17.75739 0.36232708 -0.38355784 0.1825707 1.2879684 -17.75739 0 1638700 -17.757394 -17.757394 0.10314524 -0.087837205 0.20788701 0.18938591 -17.757394 0 1638800 -17.757394 -17.757394 -0.012830322 -0.0057436713 -0.012687929 -0.020059364 -17.757394 0 1638900 -17.757394 -17.757394 0.006200211 -0.0025935414 -0.001530895 0.022725069 -17.757394 0 1639000 -17.757394 -17.757394 -0.00011470267 -0.00015872746 -0.0054446012 0.0052592207 -17.757394 0 1639057 -17.757394 -17.757394 -0.00023489772 0.00047541526 -0.00059937212 -0.0005807363 -17.757394 0 Loop time of 0.969939 on 1 procs for 539 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7572613935 -17.7573939917 -17.7573939917 Force two-norm initial, final = 0.0626872 4.3736e-06 Force max component initial, final = 0.0615972 2.55698e-06 Final line search alpha, max atom move = 1 2.55698e-06 Iterations, force evaluations = 539 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91494 | 0.91494 | 0.91494 | 0.0 | 94.33 Neigh | 0.0066254 | 0.0066254 | 0.0066254 | 0.0 | 0.68 Comm | 0.011621 | 0.011621 | 0.011621 | 0.0 | 1.20 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00050092 | 0.00050092 | 0.00050092 | 0.0 | 0.05 Other | | 0.03617 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1639057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639057 -17.755413 -17.755413 2.6831728 -0.75277333 0.020143227 8.7821485 -17.755413 0 1639100 -17.755461 -17.755461 -0.087922853 -0.055546508 -0.14655355 -0.0616685 -17.755461 0 1639200 -17.755463 -17.755463 0.015758905 0.0029990052 0.02115829 0.02311942 -17.755463 0 1639300 -17.755463 -17.755463 0.00022063896 -0.00024678358 0.00078814786 0.00012055261 -17.755463 0 1639400 -17.755463 -17.755463 4.653922e-05 4.6895059e-05 0.0001898711 -9.7148498e-05 -17.755463 0 1639412 -17.755463 -17.755463 -3.9863065e-07 -4.4131212e-07 -5.2756211e-07 -2.2701771e-07 -17.755463 0 Loop time of 0.603832 on 1 procs for 355 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7554130087 -17.7554628966 -17.7554628966 Force two-norm initial, final = 0.03813 1.19367e-07 Force max component initial, final = 0.0374662 3.19691e-08 Final line search alpha, max atom move = 0.5 1.59845e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56903 | 0.56903 | 0.56903 | 0.0 | 94.24 Neigh | 0.00425 | 0.00425 | 0.00425 | 0.0 | 0.70 Comm | 0.0074644 | 0.0074644 | 0.0074644 | 0.0 | 1.24 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.05 Other | | 0.02269 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1639412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1639412 -17.754717 -17.754717 1.0155877 -0.27085876 -0.010716661 3.3283384 -17.754717 0 1639500 -17.754724 -17.754724 -0.035383713 0.019469776 -0.034077582 -0.091543333 -17.754724 0 1639600 -17.754724 -17.754724 -0.047681679 -0.010105449 -0.079688762 -0.053250826 -17.754724 0 1639700 -17.754724 -17.754724 -0.021177269 -0.048988446 0.0020155796 -0.01655894 -17.754724 0 1639800 -17.754724 -17.754724 0.0023509436 0.0065521273 0.010583932 -0.010083229 -17.754724 0 1639900 -17.754724 -17.754724 0.00065262884 0.00095572368 0.00032115634 0.00068100651 -17.754724 0 1640000 -17.754724 -17.754724 0.00015387995 -3.3085462e-05 0.00024849465 0.00024623066 -17.754724 0 1640100 -17.754724 -17.754724 -1.6939244e-05 1.4274531e-05 -3.3165284e-05 -3.1926979e-05 -17.754724 0 1640123 -17.754724 -17.754724 8.7169472e-08 2.7959197e-06 -4.9939215e-07 -2.0350191e-06 -17.754724 0 Loop time of 1.31016 on 1 procs for 711 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.754716951 -17.7547242403 -17.7547242403 Force two-norm initial, final = 0.0144464 4.17315e-08 Force max component initial, final = 0.0142009 1.19298e-08 Final line search alpha, max atom move = 0.5 5.96489e-09 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2426 | 1.2426 | 1.2426 | 0.0 | 94.84 Neigh | 0.00207 | 0.00207 | 0.00207 | 0.0 | 0.16 Comm | 0.015278 | 0.015278 | 0.015278 | 0.0 | 1.17 Output | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.01 Modify | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.05 Other | | 0.04944 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640123 -17.755162 -17.755162 -0.59741278 0.20830694 -0.043075833 -1.9574694 -17.755162 0 1640200 -17.755164 -17.755164 0.01068645 -0.0044792214 0.012247406 0.024291166 -17.755164 0 1640300 -17.755165 -17.755165 0.0099785515 0.012869484 0.0063752164 0.010690954 -17.755165 0 1640400 -17.755165 -17.755165 0.0093969188 0.017758756 0.01716933 -0.0067373298 -17.755165 0 1640500 -17.755165 -17.755165 -0.0017774554 -0.0023751024 -0.0015128695 -0.0014443941 -17.755165 0 1640579 -17.755165 -17.755165 -0.00020586166 0.00013313155 -0.00034719258 -0.00040352396 -17.755165 0 Loop time of 0.849948 on 1 procs for 456 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7551620399 -17.7551646078 -17.7551646078 Force two-norm initial, final = 0.00851758 2.51511e-06 Force max component initial, final = 0.00835222 1.72177e-06 Final line search alpha, max atom move = 1 1.72177e-06 Iterations, force evaluations = 456 911 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80648 | 0.80648 | 0.80648 | 0.0 | 94.89 Neigh | 0.0006752 | 0.0006752 | 0.0006752 | 0.0 | 0.08 Comm | 0.0099645 | 0.0099645 | 0.0099645 | 0.0 | 1.17 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.0004127 | 0.0004127 | 0.0004127 | 0.0 | 0.05 Other | | 0.03236 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640579 -17.756757 -17.756757 -2.1745894 0.66236445 -0.074800685 -7.1113319 -17.756757 0 1640600 -17.756788 -17.756788 -0.3653997 -0.65989148 -0.22137743 -0.21493019 -17.756788 0 1640700 -17.756791 -17.756791 -0.08467259 -0.087122238 -0.057405584 -0.10948995 -17.756791 0 1640800 -17.756792 -17.756792 -0.034520733 -0.030880763 -0.013715069 -0.058966368 -17.756792 0 1640900 -17.756792 -17.756792 0.0033549475 0.0058597039 0.0035038759 0.00070126289 -17.756792 0 1641000 -17.756792 -17.756792 -6.8986389e-05 0.00023469748 0.00033941907 -0.00078107572 -17.756792 0 1641100 -17.756792 -17.756792 -0.0014193776 0.00047717543 -0.00018514042 -0.0045501679 -17.756792 0 1641200 -17.756792 -17.756792 -0.00078352739 -0.00068634466 -0.00061600567 -0.0010482318 -17.756792 0 1641283 -17.756792 -17.756792 -1.2030746e-05 -1.5811809e-05 -1.5996181e-05 -4.2842482e-06 -17.756792 0 Loop time of 1.33959 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 = linesearch alpha is zero Energy initial, next-to-last, final = -17.7567569988 -17.7567915296 -17.7567915296 Force two-norm initial, final = 0.0308985 1.55531e-07 Force max component initial, final = 0.0303422 6.82456e-08 Final line search alpha, max atom move = 0.5 3.41228e-08 Iterations, force evaluations = 704 1405 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2686 | 1.2686 | 1.2686 | 0.0 | 94.70 Neigh | 0.0038149 | 0.0038149 | 0.0038149 | 0.0 | 0.28 Comm | 0.0165 | 0.0165 | 0.0165 | 0.0 | 1.23 Output | 0.00012159 | 0.00012159 | 0.00012159 | 0.0 | 0.01 Modify | 0.00064158 | 0.00064158 | 0.00064158 | 0.0 | 0.05 Other | | 0.04986 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1641283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641283 -17.75953 -17.75953 -3.7328129 1.0698754 -0.10284563 -12.165469 -17.75953 0 1641300 -17.759615 -17.759615 0.15028674 -0.14147598 0.061708421 0.53062778 -17.759615 0 1641400 -17.759633 -17.759633 -0.048738918 -0.030168916 0.07969819 -0.19574603 -17.759633 0 1641500 -17.759633 -17.759633 -0.0054430167 0.021523287 -0.028435587 -0.0094167503 -17.759633 0 1641600 -17.759633 -17.759633 -0.0078535009 -0.0077797882 0.00039147674 -0.016172191 -17.759633 0 1641700 -17.759633 -17.759633 0.00080070121 0.0014781533 -0.0010889851 0.0020129355 -17.759633 0 1641800 -17.759633 -17.759633 0.00037917989 -0.0012623718 0.00046560419 0.0019343073 -17.759633 0 1641900 -17.759633 -17.759633 -1.5439061e-05 -6.0641297e-05 4.8892264e-05 -3.4568151e-05 -17.759633 0 1641916 -17.759633 -17.759633 3.6732716e-05 4.6585956e-05 7.7092113e-05 -1.347992e-05 -17.759633 0 Loop time of 1.11423 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 = -17.7595302256 -17.7596332857 -17.7596332857 Force two-norm initial, final = 0.052832 5.55492e-07 Force max component initial, final = 0.0519019 3.28851e-07 Final line search alpha, max atom move = 1 3.28851e-07 Iterations, force evaluations = 633 1265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0529 | 1.0529 | 1.0529 | 0.0 | 94.49 Neigh | 0.0050225 | 0.0050225 | 0.0050225 | 0.0 | 0.45 Comm | 0.014318 | 0.014318 | 0.014318 | 0.0 | 1.29 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.01 Modify | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.05 Other | | 0.04131 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1641916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641916 -17.763529 -17.763529 -5.2879692 1.4092009 -0.12520607 -17.147903 -17.763529 0 1642000 -17.763737 -17.763737 -0.062580764 -0.11451117 -0.14728222 0.074051103 -17.763737 0 1642100 -17.763738 -17.763738 -0.044672274 -0.028398345 -0.008205043 -0.097413434 -17.763738 0 1642200 -17.763738 -17.763738 0.0016365852 0.0020127389 0.01031652 -0.0074195039 -17.763738 0 1642300 -17.763738 -17.763738 -0.00042858835 -0.0017691337 0.00086327399 -0.00037990538 -17.763738 0 1642400 -17.763738 -17.763738 -0.00050230358 -0.00041740374 0.0010745799 -0.0021640869 -17.763738 0 1642500 -17.763738 -17.763738 -0.00099879654 -0.00015951928 -0.0017102451 -0.0011266253 -17.763738 0 1642559 -17.763738 -17.763738 5.1300031e-05 -2.0785121e-05 0.00018849123 -1.380602e-05 -17.763738 0 Loop time of 1.13692 on 1 procs for 643 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.763529103 -17.7637380593 -17.7637380593 Force two-norm initial, final = 0.0744296 1.75743e-06 Force max component initial, final = 0.0731465 8.03862e-07 Final line search alpha, max atom move = 1 8.03862e-07 Iterations, force evaluations = 643 1283 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.069 | 1.069 | 1.069 | 0.0 | 94.02 Neigh | 0.010254 | 0.010254 | 0.010254 | 0.0 | 0.90 Comm | 0.014856 | 0.014856 | 0.014856 | 0.0 | 1.31 Output | 0.00010085 | 0.00010085 | 0.00010085 | 0.0 | 0.01 Modify | 0.00056553 | 0.00056553 | 0.00056553 | 0.0 | 0.05 Other | | 0.04218 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15560 ave 15560 max 15560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15560 Ave neighs/atom = 134.138 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 : 1642559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642559 -17.768818 -17.768818 -6.8519066 1.6546615 -0.13685542 -22.073526 -17.768818 0 1642600 -17.769125 -17.769125 -0.7484372 -0.68155722 -1.2205895 -0.34316492 -17.769125 0 1642700 -17.769143 -17.769143 -0.66366367 -0.44891624 -1.0081971 -0.5338777 -17.769143 0 1642800 -17.76917 -17.76917 0.16203019 0.14408613 0.21644196 0.12556247 -17.76917 0 1642900 -17.769172 -17.769172 0.12880904 0.13182395 0.13252582 0.12207736 -17.769172 0 1643000 -17.769172 -17.769172 0.0060207891 0.0092998619 0.0085805904 0.00018191513 -17.769172 0 1643100 -17.769172 -17.769172 7.5803555e-05 0.00012969378 0.00010880691 -1.1090019e-05 -17.769172 0 1643200 -17.769172 -17.769172 2.3326612e-05 6.6650485e-05 8.1225651e-06 -4.7932123e-06 -17.769172 0 1643233 -17.769172 -17.769172 -8.2071711e-06 -1.5093773e-05 -8.9444679e-06 -5.8327267e-07 -17.769172 0 Loop time of 1.19721 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 = -17.7688182742 -17.7691718375 -17.7691718375 Force two-norm initial, final = 0.0957486 7.56582e-08 Force max component initial, final = 0.0941352 6.43478e-08 Final line search alpha, max atom move = 1 6.43478e-08 Iterations, force evaluations = 674 1347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1274 | 1.1274 | 1.1274 | 0.0 | 94.17 Neigh | 0.0092371 | 0.0092371 | 0.0092371 | 0.0 | 0.77 Comm | 0.015599 | 0.015599 | 0.015599 | 0.0 | 1.30 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.01 Modify | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.05 Other | | 0.04426 | | | 3.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15590 ave 15590 max 15590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15590 Ave neighs/atom = 134.397 Neighbor list builds = 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 : 1643233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643233 -17.775479 -17.775479 -7.6842652 2.7688981 -0.023706058 -25.797988 -17.775479 0 1643300 -17.775985 -17.775985 -0.23572642 -0.23424191 -0.3468498 -0.12608755 -17.775985 0 1643400 -17.776013 -17.776013 0.077260619 0.078986652 0.099219359 0.053575845 -17.776013 0 1643500 -17.776014 -17.776014 -0.0072397795 -0.017831893 -0.0025737915 -0.0013136538 -17.776014 0 1643600 -17.776014 -17.776014 -9.3570217e-05 0.00023508586 -0.0002396311 -0.00027616542 -17.776014 0 1643700 -17.776014 -17.776014 0.00010932247 0.00020326358 -4.6794453e-05 0.00017149829 -17.776014 0 1643800 -17.776014 -17.776014 -7.2374589e-06 -9.3007403e-06 -7.1858557e-08 -1.2339778e-05 -17.776014 0 1643900 -17.776014 -17.776014 1.0093561e-06 1.1397309e-06 1.0082888e-06 8.8004853e-07 -17.776014 0 1643939 -17.776014 -17.776014 -9.8667165e-10 -4.1345869e-09 -1.7204967e-09 2.8950686e-09 -17.776014 0 Loop time of 1.28615 on 1 procs for 706 steps with 116 atoms 98.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7754792155 -17.7760137864 -17.7760137864 Force two-norm initial, final = 0.112314 7.10691e-10 Force max component initial, final = 0.109985 1.7893e-10 Final line search alpha, max atom move = 0.5 8.94649e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.197 | 1.197 | 1.197 | 0.0 | 93.07 Neigh | 0.023469 | 0.023469 | 0.023469 | 0.0 | 1.82 Comm | 0.017612 | 0.017612 | 0.017612 | 0.0 | 1.37 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.05 Other | | 0.04727 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1643939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643939 -17.783662 -17.783662 -8.5603908 3.7454372 0.085990222 -29.5126 -17.783662 0 1644000 -17.78437 -17.78437 0.32533715 0.18037718 0.13652298 0.6591113 -17.78437 0 1644100 -17.78439 -17.78439 -0.0050572276 0.098877943 -0.042980382 -0.071069244 -17.78439 0 1644200 -17.78439 -17.78439 -0.0016671532 -0.02953617 -0.028367942 0.052902653 -17.78439 0 1644300 -17.78439 -17.78439 0.02258927 0.019967143 0.024344445 0.023456223 -17.78439 0 1644400 -17.78439 -17.78439 -0.00019566235 0.0008158636 0.0035542773 -0.004957128 -17.78439 0 1644500 -17.78439 -17.78439 -0.00016493657 -0.00046665168 4.3538285e-05 -7.1696311e-05 -17.78439 0 1644600 -17.78439 -17.78439 1.356821e-06 6.5109132e-07 2.0148044e-06 1.4045672e-06 -17.78439 0 1644650 -17.78439 -17.78439 -1.043488e-09 -1.2632523e-07 4.2107114e-08 8.1087652e-08 -17.78439 0 Loop time of 1.23821 on 1 procs for 711 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7836622798 -17.7843898149 -17.7843898149 Force two-norm initial, final = 0.128842 1.27086e-09 Force max component initial, final = 0.125775 5.38104e-10 Final line search alpha, max atom move = 0.5 2.69052e-10 Iterations, force evaluations = 711 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1645 | 1.1645 | 1.1645 | 0.0 | 94.05 Neigh | 0.010706 | 0.010706 | 0.010706 | 0.0 | 0.86 Comm | 0.015473 | 0.015473 | 0.015473 | 0.0 | 1.25 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.05 Other | | 0.04674 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 30 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1644650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644650 -17.79339 -17.79339 -10.89471 2.4556192 0.065679927 -35.20543 -17.79339 0 1644700 -17.794306 -17.794306 -0.79753241 -0.08346708 -0.16440872 -2.1447214 -17.794306 0 1644800 -17.794379 -17.794379 0.063640325 -0.31402177 0.19907541 0.30586733 -17.794379 0 1644900 -17.794381 -17.794381 -0.013316105 -0.1198758 0.013491185 0.066436296 -17.794381 0 1645000 -17.794381 -17.794381 0.079447115 -0.070540552 0.16918635 0.13969555 -17.794381 0 1645100 -17.794382 -17.794382 0.0089109215 -0.0038434766 0.017924158 0.012652083 -17.794382 0 1645200 -17.794382 -17.794382 -0.0046054584 -0.012234024 -0.0059613934 0.0043790423 -17.794382 0 1645300 -17.794382 -17.794382 -0.00052235965 0.0064366515 -0.0025187005 -0.0054850299 -17.794382 0 1645400 -17.794382 -17.794382 0.0029901049 0.0029762628 0.0030768315 0.0029172204 -17.794382 0 1645492 -17.794382 -17.794382 0.0016051954 0.00020586062 0.0010948587 0.003514867 -17.794382 0 Loop time of 2.51952 on 1 procs for 842 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7933904383 -17.7943817379 -17.7943817379 Force two-norm initial, final = 0.152699 1.58277e-05 Force max component initial, final = 0.149973 1.49735e-05 Final line search alpha, max atom move = 1 1.49735e-05 Iterations, force evaluations = 842 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3997 | 2.3997 | 2.3997 | 0.0 | 95.24 Neigh | 0.024879 | 0.024879 | 0.024879 | 0.0 | 0.99 Comm | 0.033442 | 0.033442 | 0.033442 | 0.0 | 1.33 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.01 Modify | 0.00079942 | 0.00079942 | 0.00079942 | 0.0 | 0.03 Other | | 0.06052 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 66 Dangerous builds = 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 : 1645492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645492 -17.804658 -17.804658 -13.131472 0.8635954 0.16878479 -40.426796 -17.804658 0 1645500 -17.805526 -17.805526 0.65759168 -1.0365432 -0.60957989 3.6188981 -17.805526 0 1645600 -17.805972 -17.805972 -0.20245413 -1.2160189 0.51228924 0.0963673 -17.805972 0 1645700 -17.805992 -17.805992 0.18159098 0.035313025 0.298837 0.21062291 -17.805992 0 1645800 -17.805993 -17.805993 -0.012344633 -0.073627464 0.042780318 -0.0061867541 -17.805993 0 1645900 -17.805993 -17.805993 0.014280811 0.055314876 -0.062558572 0.05008613 -17.805993 0 1646000 -17.805994 -17.805994 -0.0029640782 0.00075432104 -0.0022061607 -0.0074403949 -17.805994 0 1646100 -17.805994 -17.805994 0.0014442184 0.0044109483 0.0012915442 -0.0013698372 -17.805994 0 1646200 -17.805994 -17.805994 -1.3419004e-05 -0.0003606204 0.00039846049 -7.8097106e-05 -17.805994 0 1646300 -17.805994 -17.805994 0.00035922537 0.00029617099 0.00031831079 0.00046319434 -17.805994 0 1646400 -17.805994 -17.805994 -0.00014426298 -0.00014964376 -0.00013013975 -0.00015300543 -17.805994 0 1646500 -17.805994 -17.805994 5.7462922e-05 6.6036776e-05 5.694232e-05 4.9409669e-05 -17.805994 0 1646600 -17.805994 -17.805994 -5.2342556e-06 -6.9903583e-06 -7.5063265e-06 -1.2060821e-06 -17.805994 0 1646635 -17.805994 -17.805994 -2.1772605e-07 1.5721239e-06 1.4516472e-06 -3.6769493e-06 -17.805994 0 Loop time of 4.03489 on 1 procs for 1143 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 = -17.8046577044 -17.8059935227 -17.8059935227 Force two-norm initial, final = 0.174837 1.86626e-08 Force max component initial, final = 0.172133 1.56563e-08 Final line search alpha, max atom move = 1 1.56563e-08 Iterations, force evaluations = 1143 2282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8409 | 3.8409 | 3.8409 | 0.0 | 95.19 Neigh | 0.022335 | 0.022335 | 0.022335 | 0.0 | 0.55 Comm | 0.041219 | 0.041219 | 0.041219 | 0.0 | 1.02 Output | 0.00020337 | 0.00020337 | 0.00020337 | 0.0 | 0.01 Modify | 0.0011494 | 0.0011494 | 0.0011494 | 0.0 | 0.03 Other | | 0.1291 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15615 ave 15615 max 15615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15615 Ave neighs/atom = 134.612 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 : 1646635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646635 -17.817728 -17.817728 -15.383054 -1.3436427 0.5220901 -45.32761 -17.817728 0 1646700 -17.819299 -17.819299 1.1759165 2.9246136 -4.4643644 5.0675004 -17.819299 0 1646800 -17.819357 -17.819357 -0.11308947 0.042114637 -0.14544286 -0.23594018 -17.819357 0 1646900 -17.819358 -17.819358 -0.0048487096 0.002339375 0.032812613 -0.049698116 -17.819358 0 1647000 -17.819358 -17.819358 0.015927048 0.039819982 0.0013194507 0.006641713 -17.819358 0 1647100 -17.819358 -17.819358 0.00082480871 0.00611411 -0.0062354278 0.002595744 -17.819358 0 1647200 -17.819358 -17.819358 0.00078100669 0.00086741211 -0.0010581686 0.0025337766 -17.819358 0 1647265 -17.819358 -17.819358 1.3982531e-05 -0.0001854782 0.00016607006 6.1355727e-05 -17.819358 0 Loop time of 2.04208 on 1 procs for 630 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 = -17.8177284774 -17.8193583222 -17.8193583222 Force two-norm initial, final = 0.195939 1.09807e-06 Force max component initial, final = 0.192888 7.88727e-07 Final line search alpha, max atom move = 1 7.88727e-07 Iterations, force evaluations = 630 1259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8994 | 1.8994 | 1.8994 | 0.0 | 93.01 Neigh | 0.050247 | 0.050247 | 0.050247 | 0.0 | 2.46 Comm | 0.015522 | 0.015522 | 0.015522 | 0.0 | 0.76 Output | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 0.01 Modify | 0.00062728 | 0.00062728 | 0.00062728 | 0.0 | 0.03 Other | | 0.0762 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1647265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647265 -17.832304 -17.832304 -15.797834 -1.7220042 1.1186619 -46.790161 -17.832304 0 1647300 -17.833977 -17.833977 1.0888551 0.34189346 2.327741 0.59693098 -17.833977 0 1647400 -17.834118 -17.834118 -0.0042051785 -0.018095193 0.086789845 -0.081310188 -17.834118 0 1647500 -17.834118 -17.834118 -0.0081741089 0.017014808 -0.074690085 0.03315295 -17.834118 0 1647600 -17.834118 -17.834118 -0.00029588818 -0.0080057418 0.050906944 -0.043788867 -17.834118 0 1647700 -17.834119 -17.834119 0.046767053 0.047573098 0.087553205 0.0051748553 -17.834119 0 1647800 -17.834119 -17.834119 0.0010836158 -0.0012705999 -0.00013040125 0.0046518485 -17.834119 0 1647900 -17.834119 -17.834119 0.00077140335 0.0013393138 0.001346697 -0.00037180078 -17.834119 0 1648000 -17.834119 -17.834119 2.1347621e-05 4.4723703e-05 7.4540665e-05 -5.5221507e-05 -17.834119 0 1648051 -17.834119 -17.834119 4.2103302e-05 2.7612443e-05 3.0166492e-05 6.8530972e-05 -17.834119 0 Loop time of 2.70819 on 1 procs for 786 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 = -17.8323038679 -17.834118836 -17.834118836 Force two-norm initial, final = 0.202438 3.74423e-07 Force max component initial, final = 0.198987 2.91462e-07 Final line search alpha, max atom move = 1 2.91462e-07 Iterations, force evaluations = 786 1571 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5314 | 2.5314 | 2.5314 | 0.0 | 93.47 Neigh | 0.019129 | 0.019129 | 0.019129 | 0.0 | 0.71 Comm | 0.043628 | 0.043628 | 0.043628 | 0.0 | 1.61 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.01 Modify | 0.00075197 | 0.00075197 | 0.00075197 | 0.0 | 0.03 Other | | 0.1132 | | | 4.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 49 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1648051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648051 -17.847615 -17.847615 -16.234385 -3.4343702 1.8961158 -47.164902 -17.847615 0 1648100 -17.849407 -17.849407 0.34966507 0.28221663 0.64948545 0.11729314 -17.849407 0 1648200 -17.849497 -17.849497 -0.050957692 0.044590431 -0.17957112 -0.017892384 -17.849497 0 1648300 -17.849498 -17.849498 -0.015103533 -0.026631031 -0.039115455 0.020435887 -17.849498 0 1648400 -17.849498 -17.849498 -0.027087453 0.01428144 -0.083394675 -0.012149125 -17.849498 0 1648500 -17.849498 -17.849498 -0.0027814877 0.0060919648 0.0012177672 -0.015654195 -17.849498 0 1648598 -17.849498 -17.849498 -0.00022874316 -1.5692768e-07 -7.839842e-05 -0.00060767414 -17.849498 0 Loop time of 2.402 on 1 procs for 547 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 = -17.8476149068 -17.8494977736 -17.8494977736 Force two-norm initial, final = 0.204541 2.61315e-06 Force max component initial, final = 0.200454 2.58289e-06 Final line search alpha, max atom move = 1 2.58289e-06 Iterations, force evaluations = 547 1093 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1822 | 2.1822 | 2.1822 | 0.0 | 90.85 Neigh | 0.08736 | 0.08736 | 0.08736 | 0.0 | 3.64 Comm | 0.030958 | 0.030958 | 0.030958 | 0.0 | 1.29 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.00 Modify | 0.00058532 | 0.00058532 | 0.00058532 | 0.0 | 0.02 Other | | 0.1008 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1648598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1648598 -17.862621 -17.862621 -15.600359 -5.6507256 3.284601 -44.434953 -17.862621 0 1648600 -17.862693 -17.862693 -3.9520395 -5.2904126 -5.5421344 -1.0235714 -17.862693 0 1648700 -17.864314 -17.864314 0.22101556 0.038605504 0.52333584 0.10110535 -17.864314 0 1648800 -17.864316 -17.864316 0.0018384884 0.0063745529 0.0011690852 -0.0020281729 -17.864316 0 1648900 -17.864316 -17.864316 -0.010969059 0.047244391 0.010606647 -0.090758216 -17.864316 0 1649000 -17.864316 -17.864316 -0.00014292613 -0.0038622035 0.0040761003 -0.00064267511 -17.864316 0 1649100 -17.864316 -17.864316 0.0056280716 0.00012445755 0.0080824669 0.0086772903 -17.864316 0 1649200 -17.864316 -17.864316 -0.0012548908 -0.00063272855 -0.0016811819 -0.0014507619 -17.864316 0 1649300 -17.864316 -17.864316 0.00047797325 0.00095605292 0.00081294114 -0.0003350743 -17.864316 0 1649321 -17.864316 -17.864316 2.9373955e-06 7.0026458e-05 -6.7598343e-05 6.3840722e-06 -17.864316 0 Loop time of 2.54823 on 1 procs for 723 steps with 116 atoms 58.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8626210496 -17.8643163754 -17.8643163754 Force two-norm initial, final = 0.194058 5.50883e-07 Force max component initial, final = 0.188735 2.97243e-07 Final line search alpha, max atom move = 0.5 1.48622e-07 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3367 | 2.3367 | 2.3367 | 0.0 | 91.70 Neigh | 0.068811 | 0.068811 | 0.068811 | 0.0 | 2.70 Comm | 0.050103 | 0.050103 | 0.050103 | 0.0 | 1.97 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00072455 | 0.00072455 | 0.00072455 | 0.0 | 0.03 Other | | 0.09169 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 63 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649321 -17.875753 -17.875753 -13.823987 -8.3515327 4.5217598 -37.642189 -17.875753 0 1649400 -17.877012 -17.877012 -0.26717976 -0.067911141 -0.52801888 -0.20560925 -17.877012 0 1649500 -17.877033 -17.877033 -0.18395345 -0.17806434 -0.22488111 -0.14891491 -17.877033 0 1649600 -17.877034 -17.877034 -0.029484174 -0.067969001 0.041720197 -0.062203718 -17.877034 0 1649700 -17.877034 -17.877034 0.0075362122 0.0041434874 0.0061235013 0.012341648 -17.877034 0 1649800 -17.877034 -17.877034 -0.001178823 -0.0065799046 0.0062559047 -0.0032124691 -17.877034 0 1649900 -17.877034 -17.877034 -6.9026512e-06 -0.00020370643 0.00061667718 -0.00043367871 -17.877034 0 1650000 -17.877034 -17.877034 -0.00036118534 -0.00035226688 -0.00023196057 -0.00049932857 -17.877034 0 Loop time of 1.94104 on 1 procs for 679 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 = -17.8757526816 -17.877033926 -17.877033926 Force two-norm initial, final = 0.16763 3.67728e-06 Force max component initial, final = 0.159794 2.11995e-06 Final line search alpha, max atom move = 1 2.11995e-06 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7306 | 1.7306 | 1.7306 | 0.0 | 89.16 Neigh | 0.092158 | 0.092158 | 0.092158 | 0.0 | 4.75 Comm | 0.038625 | 0.038625 | 0.038625 | 0.0 | 1.99 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00077415 | 0.00077415 | 0.00077415 | 0.0 | 0.04 Other | | 0.07879 | | | 4.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1650000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650000 -17.885257 -17.885257 -9.5901056 -10.257399 7.6881276 -26.201046 -17.885257 0 1650100 -17.885832 -17.885832 0.62970875 0.78224142 0.30784052 0.79904432 -17.885832 0 1650200 -17.885838 -17.885838 -0.18501888 -0.10567457 -0.068245203 -0.38113687 -17.885838 0 1650300 -17.885839 -17.885839 -0.084363575 -0.032733659 0.070908193 -0.29126526 -17.885839 0 1650400 -17.885842 -17.885842 -0.0182297 -0.031858137 -0.027557367 0.004726403 -17.885842 0 1650500 -17.885842 -17.885842 -0.054959904 -0.064201184 -0.046185391 -0.054493138 -17.885842 0 1650600 -17.885842 -17.885842 0.0031726259 0.0087834971 -0.00067729403 0.0014116747 -17.885842 0 1650700 -17.885842 -17.885842 0.0022209133 0.0087870767 -0.014886181 0.012761844 -17.885842 0 1650800 -17.885842 -17.885842 0.005440723 0.0058775982 0.0056174228 0.0048271482 -17.885842 0 1650900 -17.885842 -17.885842 -0.000224669 0.00013603079 0.00016994511 -0.00097998291 -17.885842 0 1651000 -17.885842 -17.885842 -7.3025022e-05 -0.00018275081 -0.0001947303 0.00015840604 -17.885842 0 1651060 -17.885842 -17.885842 -1.0388763e-05 -1.7803373e-05 -2.4761878e-06 -1.0886727e-05 -17.885842 0 Loop time of 3.37262 on 1 procs for 1060 steps with 116 atoms 71.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8852568243 -17.8858418174 -17.8858418174 Force two-norm initial, final = 0.125643 1.70786e-07 Force max component initial, final = 0.11117 7.55244e-08 Final line search alpha, max atom move = 0.5 3.77622e-08 Iterations, force evaluations = 1060 2116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2143 | 3.2143 | 3.2143 | 0.0 | 95.30 Neigh | 0.018632 | 0.018632 | 0.018632 | 0.0 | 0.55 Comm | 0.028126 | 0.028126 | 0.028126 | 0.0 | 0.83 Output | 0.00017571 | 0.00017571 | 0.00017571 | 0.0 | 0.01 Modify | 0.0011609 | 0.0011609 | 0.0011609 | 0.0 | 0.03 Other | | 0.1103 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1651060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651060 -17.889525 -17.889525 -4.3000954 -11.542965 10.144683 -11.502004 -17.889525 0 1651100 -17.889638 -17.889638 -0.78814069 -0.40281694 -0.50068072 -1.4609244 -17.889638 0 1651200 -17.889641 -17.889641 0.27945592 0.4367849 0.15694524 0.24463761 -17.889641 0 1651300 -17.889642 -17.889642 -0.050182948 -0.18058856 0.095987237 -0.065947522 -17.889642 0 1651400 -17.889643 -17.889643 0.00067227164 0.083045186 -0.17494975 0.093921378 -17.889643 0 1651500 -17.889644 -17.889644 0.00014671689 -0.0012444181 -0.0020867917 0.0037713604 -17.889644 0 1651600 -17.889644 -17.889644 -6.6415357e-05 0.00059304018 6.3148678e-05 -0.00085543493 -17.889644 0 1651700 -17.889644 -17.889644 -5.1087975e-06 -0.00058882666 0.00013215122 0.00044134905 -17.889644 0 1651800 -17.889644 -17.889644 -6.3206092e-05 0.00022466828 -0.00049936652 8.5079969e-05 -17.889644 0 1651900 -17.889644 -17.889644 -2.1032826e-05 -1.9609431e-05 -1.807371e-05 -2.5415338e-05 -17.889644 0 1651939 -17.889644 -17.889644 9.6790342e-09 3.882111e-08 -8.9429863e-09 -8.4102155e-10 -17.889644 0 Loop time of 2.62427 on 1 procs for 879 steps with 116 atoms 64.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8895250174 -17.8896439784 -17.8896439784 Force two-norm initial, final = 0.081984 2.65772e-10 Force max component initial, final = 0.0489618 1.64681e-10 Final line search alpha, max atom move = 0.5 8.23407e-11 Iterations, force evaluations = 879 1757 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4991 | 2.4991 | 2.4991 | 0.0 | 95.23 Neigh | 0.0075333 | 0.0075333 | 0.0075333 | 0.0 | 0.29 Comm | 0.036704 | 0.036704 | 0.036704 | 0.0 | 1.40 Output | 0.00017595 | 0.00017595 | 0.00017595 | 0.0 | 0.01 Modify | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 0.03 Other | | 0.07987 | | | 3.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1651939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651939 -17.888669 -17.888669 0.71501536 -11.886376 11.129018 2.9024035 -17.888669 0 1652000 -17.888688 -17.888688 -0.078538432 0.032488902 -0.25958219 -0.0085220107 -17.888688 0 1652100 -17.888688 -17.888688 -0.0012317626 -0.017671482 0.0046425178 0.0093336761 -17.888688 0 1652200 -17.888688 -17.888688 -0.00073776538 -0.0082193014 -0.0023705018 0.0083765071 -17.888688 0 1652300 -17.888688 -17.888688 0.0018153849 -0.00012321573 -0.00020744817 0.0057768187 -17.888688 0 1652400 -17.888688 -17.888688 6.6213063e-06 -0.00021047938 0.00045641044 -0.00022606714 -17.888688 0 1652500 -17.888688 -17.888688 -0.00028004077 4.3784627e-05 -0.0010513717 0.00016746477 -17.888688 0 1652565 -17.888688 -17.888688 -8.0230464e-05 -0.00014840246 5.2387885e-05 -0.00014467682 -17.888688 0 Loop time of 2.21825 on 1 procs for 626 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 = -17.8886693944 -17.8886883435 -17.8886883435 Force two-norm initial, final = 0.0701902 9.40405e-07 Force max component initial, final = 0.050412 6.29578e-07 Final line search alpha, max atom move = 1 6.29578e-07 Iterations, force evaluations = 626 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1401 | 2.1401 | 2.1401 | 0.0 | 96.48 Neigh | 0.00081897 | 0.00081897 | 0.00081897 | 0.0 | 0.04 Comm | 0.030011 | 0.030011 | 0.030011 | 0.0 | 1.35 Output | 0.00010252 | 0.00010252 | 0.00010252 | 0.0 | 0.00 Modify | 0.00064325 | 0.00064325 | 0.00064325 | 0.0 | 0.03 Other | | 0.04658 | | | 2.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652565 -17.891134 -17.891134 -2.8266095 -0.50993036 -0.3811958 -7.5887023 -17.891134 0 1652600 -17.891178 -17.891178 -0.20043938 -0.28578465 -0.2398315 -0.075701982 -17.891178 0 1652700 -17.891181 -17.891181 0.0031071841 0.0032477304 0.001417323 0.004656499 -17.891181 0 1652800 -17.891181 -17.891181 3.0094904e-05 0.00037272732 2.3921646e-05 -0.00030636426 -17.891181 0 1652847 -17.891181 -17.891181 2.2551042e-06 1.015541e-05 1.3799402e-05 -1.7189499e-05 -17.891181 0 Loop time of 1.06784 on 1 procs for 282 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 = -17.8911336131 -17.8911805712 -17.8911805712 Force two-norm initial, final = 0.0329184 1.84188e-07 Force max component initial, final = 0.0321855 7.2907e-08 Final line search alpha, max atom move = 1 7.2907e-08 Iterations, force evaluations = 282 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99771 | 0.99771 | 0.99771 | 0.0 | 93.43 Neigh | 0.0028989 | 0.0028989 | 0.0028989 | 0.0 | 0.27 Comm | 0.018687 | 0.018687 | 0.018687 | 0.0 | 1.75 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.0002811 | 0.0002811 | 0.0002811 | 0.0 | 0.03 Other | | 0.0482 | | | 4.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1652847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652847 -17.88715 -17.88715 5.0792375 -10.226712 12.873211 12.591214 -17.88715 0 1652900 -17.887277 -17.887277 -0.89684433 -1.5259646 -0.64839125 -0.51617711 -17.887277 0 1653000 -17.887282 -17.887282 -0.050851695 -0.055913315 -0.001690026 -0.094951744 -17.887282 0 1653100 -17.887282 -17.887282 -0.033594253 -0.066410036 -0.025537081 -0.00883564 -17.887282 0 1653200 -17.887282 -17.887282 -0.00084810518 0.026276065 -0.057588125 0.028767744 -17.887282 0 1653300 -17.887282 -17.887282 -0.00027048198 -0.00048258255 -0.00013183533 -0.00019702806 -17.887282 0 1653400 -17.887282 -17.887282 9.9647939e-07 8.8585251e-07 6.3313054e-07 1.4704551e-06 -17.887282 0 1653500 -17.887282 -17.887282 -4.1107332e-08 -7.3397312e-08 5.6610452e-08 -1.0653513e-07 -17.887282 0 1653558 -17.887282 -17.887282 -3.8237854e-09 -4.7294589e-09 -2.1404027e-09 -4.6014947e-09 -17.887282 0 Loop time of 2.69902 on 1 procs for 711 steps with 116 atoms 49.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8871499494 -17.887282118 -17.887282118 Force two-norm initial, final = 0.0884574 4.60789e-11 Force max component initial, final = 0.054594 2.00649e-11 Final line search alpha, max atom move = 0.5 1.00325e-11 Iterations, force evaluations = 711 1421 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5129 | 2.5129 | 2.5129 | 0.0 | 93.10 Neigh | 0.021146 | 0.021146 | 0.021146 | 0.0 | 0.78 Comm | 0.060592 | 0.060592 | 0.060592 | 0.0 | 2.24 Output | 0.00012565 | 0.00012565 | 0.00012565 | 0.0 | 0.00 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.03 Other | | 0.1036 | | | 3.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 15 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653558 -17.881163 -17.881163 7.1736053 -9.6826528 12.281927 18.921541 -17.881163 0 1653600 -17.881423 -17.881423 0.18264533 0.10974644 0.13941919 0.29877036 -17.881423 0 1653700 -17.881437 -17.881437 0.028256089 0.027780954 0.035419965 0.021567346 -17.881437 0 1653800 -17.881437 -17.881437 0.00032410705 0.0056585493 0.00043690318 -0.0051231313 -17.881437 0 1653900 -17.881437 -17.881437 5.3196485e-05 -0.00069146625 0.00022467572 0.00062637999 -17.881437 0 1654000 -17.881437 -17.881437 -0.00037687435 -0.00028495533 -0.00030813853 -0.00053752918 -17.881437 0 1654100 -17.881437 -17.881437 -2.9718268e-05 0.0001375409 0.00013126991 -0.00035796561 -17.881437 0 1654200 -17.881437 -17.881437 6.4846877e-05 9.4054358e-05 8.961497e-05 1.0871302e-05 -17.881437 0 1654210 -17.881437 -17.881437 -2.4095542e-05 -5.4579974e-05 -5.1390243e-05 3.368359e-05 -17.881437 0 Loop time of 2.7759 on 1 procs for 652 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 = -17.8811626606 -17.881437176 -17.881437176 Force two-norm initial, final = 0.105316 3.62911e-07 Force max component initial, final = 0.0802556 2.31597e-07 Final line search alpha, max atom move = 1 2.31597e-07 Iterations, force evaluations = 652 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6178 | 2.6178 | 2.6178 | 0.0 | 94.31 Neigh | 0.029157 | 0.029157 | 0.029157 | 0.0 | 1.05 Comm | 0.016319 | 0.016319 | 0.016319 | 0.0 | 0.59 Output | 0.00013804 | 0.00013804 | 0.00013804 | 0.0 | 0.00 Modify | 0.00070405 | 0.00070405 | 0.00070405 | 0.0 | 0.03 Other | | 0.1118 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1654210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654210 -17.874725 -17.874725 7.905967 -7.892693 10.804842 20.805752 -17.874725 0 1654300 -17.875035 -17.875035 -0.051878481 -0.018140115 0.034693028 -0.17218836 -17.875035 0 1654400 -17.875046 -17.875046 -0.41854503 -0.40201992 -0.17975953 -0.67385563 -17.875046 0 1654500 -17.875046 -17.875046 0.01136074 0.0047042928 0.019061833 0.010316093 -17.875046 0 1654600 -17.875046 -17.875046 -0.0071774825 -0.011042927 -0.0027701897 -0.0077193306 -17.875046 0 1654700 -17.875046 -17.875046 -0.0055592418 -0.0035802455 -0.0055947222 -0.0075027578 -17.875046 0 1654800 -17.875046 -17.875046 -0.0014858256 0.0013372888 -0.0025674415 -0.003227324 -17.875046 0 1654900 -17.875046 -17.875046 6.1182534e-05 0.0013243175 -0.00048688542 -0.00065388444 -17.875046 0 1654937 -17.875046 -17.875046 2.2841874e-09 1.5503556e-06 -7.076751e-06 5.5332479e-06 -17.875046 0 Loop time of 2.0833 on 1 procs for 727 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8747251356 -17.8750463135 -17.8750463135 Force two-norm initial, final = 0.106354 6.98612e-07 Force max component initial, final = 0.088265 1.48409e-07 Final line search alpha, max atom move = 0.5 7.42043e-08 Iterations, force evaluations = 727 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9421 | 1.9421 | 1.9421 | 0.0 | 93.22 Neigh | 0.022053 | 0.022053 | 0.022053 | 0.0 | 1.06 Comm | 0.049004 | 0.049004 | 0.049004 | 0.0 | 2.35 Output | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 0.01 Modify | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.03 Other | | 0.06927 | | | 3.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1654937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654937 -17.868814 -17.868814 7.3704969 -6.1158584 8.8492917 19.378057 -17.868814 0 1655000 -17.869079 -17.869079 2.8510612 2.8117735 4.3278874 1.4135228 -17.869079 0 1655100 -17.869092 -17.869092 0.24054031 0.38717235 0.32999495 0.0044536255 -17.869092 0 1655200 -17.869092 -17.869092 -0.00022451153 0.017558924 -0.020182605 0.0019501456 -17.869092 0 1655300 -17.869092 -17.869092 -3.1435583e-05 -0.010689036 -0.008963938 0.019558667 -17.869092 0 1655400 -17.869092 -17.869092 -0.005965438 -0.0016088366 -0.010412627 -0.0058748504 -17.869092 0 1655483 -17.869092 -17.869092 -0.00069165476 -0.00083223333 -0.0012323266 -1.0404391e-05 -17.869092 0 Loop time of 1.6522 on 1 procs for 546 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 = -17.8688139554 -17.8690919142 -17.8690919142 Force two-norm initial, final = 0.0953903 6.36146e-06 Force max component initial, final = 0.0822265 5.23011e-06 Final line search alpha, max atom move = 1 5.23011e-06 Iterations, force evaluations = 546 1089 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5802 | 1.5802 | 1.5802 | 0.0 | 95.64 Neigh | 0.015157 | 0.015157 | 0.015157 | 0.0 | 0.92 Comm | 0.013698 | 0.013698 | 0.013698 | 0.0 | 0.83 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00050426 | 0.00050426 | 0.00050426 | 0.0 | 0.03 Other | | 0.04252 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 34 Dangerous builds = 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 : 1655483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1655483 -17.864017 -17.864017 6.0152036 -4.4128456 6.6708312 15.787625 -17.864017 0 1655500 -17.864164 -17.864164 -2.2937489 -1.3729573 -1.6703445 -3.8379448 -17.864164 0 1655600 -17.864199 -17.864199 0.37061872 0.23665902 0.25199987 0.62319727 -17.864199 0 1655700 -17.8642 -17.8642 0.0048446489 -0.017094027 0.0058655502 0.025762423 -17.8642 0 1655800 -17.8642 -17.8642 -0.01307461 -0.031863184 -0.019379977 0.012019331 -17.8642 0 1655900 -17.8642 -17.8642 -0.0062636334 0.013460952 0.0042301024 -0.036481955 -17.8642 0 1656000 -17.8642 -17.8642 0.0051892857 -0.0011426453 0.0044735175 0.012236985 -17.8642 0 1656100 -17.8642 -17.8642 -0.011711581 -0.011070779 -0.0089756807 -0.015088285 -17.8642 0 1656200 -17.8642 -17.8642 -0.0053242848 -0.0084434071 -0.003980628 -0.0035488194 -17.8642 0 1656300 -17.8642 -17.8642 -4.4253553e-06 -9.0715997e-06 1.1077711e-05 -1.5282177e-05 -17.8642 0 1656317 -17.8642 -17.8642 4.3199221e-05 6.3587572e-05 3.8450204e-05 2.7559887e-05 -17.8642 0 Loop time of 1.97479 on 1 procs for 834 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 = -17.8640171124 -17.8641998277 -17.8641998277 Force two-norm initial, final = 0.0762178 3.7995e-07 Force max component initial, final = 0.0670078 2.69953e-07 Final line search alpha, max atom move = 1 2.69953e-07 Iterations, force evaluations = 834 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8725 | 1.8725 | 1.8725 | 0.0 | 94.82 Neigh | 0.015661 | 0.015661 | 0.015661 | 0.0 | 0.79 Comm | 0.020472 | 0.020472 | 0.020472 | 0.0 | 1.04 Output | 0.00016212 | 0.00016212 | 0.00016212 | 0.0 | 0.01 Modify | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.04 Other | | 0.06517 | | | 3.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1656317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656317 -17.860573 -17.860573 3.9009705 -3.4724989 4.1164773 11.058933 -17.860573 0 1656400 -17.860663 -17.860663 -0.064897918 0.43735414 -0.69930909 0.067261189 -17.860663 0 1656500 -17.860663 -17.860663 0.0046206772 0.0019381972 0.064843001 -0.052919166 -17.860663 0 1656600 -17.860663 -17.860663 0.011518807 0.00090334853 -0.015812353 0.049465426 -17.860663 0 1656700 -17.860663 -17.860663 -0.00059838297 0.0089768037 -0.014012656 0.0032407036 -17.860663 0 1656800 -17.860663 -17.860663 -0.00016665587 0.0015827241 -0.001087237 -0.0009954547 -17.860663 0 1656900 -17.860663 -17.860663 -2.1381973e-06 -3.0696927e-06 5.3673994e-06 -8.7122987e-06 -17.860663 0 1657000 -17.860663 -17.860663 -5.9343272e-07 -1.7996776e-06 4.7472314e-07 -4.5534373e-07 -17.860663 0 1657023 -17.860663 -17.860663 -5.5083666e-10 5.1878448e-10 -1.1952578e-09 -9.7603672e-10 -17.860663 0 Loop time of 1.7767 on 1 procs for 706 steps with 116 atoms 77.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8605734967 -17.8606633878 -17.8606633878 Force two-norm initial, final = 0.0529823 1.00262e-09 Force max component initial, final = 0.0469461 2.7881e-10 Final line search alpha, max atom move = 0.5 1.39405e-10 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6712 | 1.6712 | 1.6712 | 0.0 | 94.06 Neigh | 0.022093 | 0.022093 | 0.022093 | 0.0 | 1.24 Comm | 0.016455 | 0.016455 | 0.016455 | 0.0 | 0.93 Output | 0.00013137 | 0.00013137 | 0.00013137 | 0.0 | 0.01 Modify | 0.00069571 | 0.00069571 | 0.00069571 | 0.0 | 0.04 Other | | 0.06612 | | | 3.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1657023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657023 -17.858657 -17.858657 1.9500874 -2.0388434 1.9667814 5.9223242 -17.858657 0 1657100 -17.858683 -17.858683 0.062519843 0.09242806 -0.0038046091 0.098936077 -17.858683 0 1657200 -17.858683 -17.858683 0.0015145085 0.0016438871 0.00068331609 0.0022163223 -17.858683 0 1657300 -17.858683 -17.858683 -3.1883304e-06 1.6496193e-05 -7.6245273e-06 -1.8436657e-05 -17.858683 0 1657355 -17.858683 -17.858683 1.1992133e-05 1.3257892e-05 4.4537531e-05 -2.1819025e-05 -17.858683 0 Loop time of 1.29212 on 1 procs for 332 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 = -17.8586572599 -17.8586830717 -17.8586830717 Force two-norm initial, final = 0.0282748 2.23407e-07 Force max component initial, final = 0.0251437 1.89098e-07 Final line search alpha, max atom move = 1 1.89098e-07 Iterations, force evaluations = 332 664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.241 | 1.241 | 1.241 | 0.0 | 96.04 Neigh | 0.0031688 | 0.0031688 | 0.0031688 | 0.0 | 0.25 Comm | 0.0076196 | 0.0076196 | 0.0076196 | 0.0 | 0.59 Output | 5.3406e-05 | 5.3406e-05 | 5.3406e-05 | 0.0 | 0.00 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.03 Other | | 0.03995 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1657355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657355 -17.858316 -17.858316 0.32233036 -0.12291418 0.33394043 0.75596482 -17.858316 0 1657400 -17.858316 -17.858316 -0.0258325 0.027291009 -0.076869702 -0.027918807 -17.858316 0 1657500 -17.858316 -17.858316 -0.002614509 -0.00043872735 0.0018479412 -0.0092527409 -17.858316 0 1657600 -17.858316 -17.858316 -0.00047284993 -0.00010173433 2.3183244e-06 -0.0013191338 -17.858316 0 1657700 -17.858316 -17.858316 -0.00068413419 0.00090041633 -0.00065052896 -0.0023022899 -17.858316 0 1657800 -17.858316 -17.858316 3.3898186e-05 5.1640288e-05 3.7881246e-05 1.2173025e-05 -17.858316 0 1657900 -17.858316 -17.858316 2.2073034e-05 1.2117952e-05 -3.1532075e-05 8.5633227e-05 -17.858316 0 1658000 -17.858316 -17.858316 1.074733e-05 -1.1281333e-05 2.5431811e-05 1.8091512e-05 -17.858316 0 1658006 -17.858316 -17.858316 4.7810904e-06 2.9018189e-06 8.9951282e-06 2.4463242e-06 -17.858316 0 Loop time of 1.68118 on 1 procs for 651 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 = -17.8583160967 -17.8583164685 -17.8583164685 Force two-norm initial, final = 0.00358887 5.07236e-08 Force max component initial, final = 0.00320971 3.81922e-08 Final line search alpha, max atom move = 1 3.81922e-08 Iterations, force evaluations = 651 1301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5774 | 1.5774 | 1.5774 | 0.0 | 93.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043491 | 0.043491 | 0.043491 | 0.0 | 2.59 Output | 0.00012016 | 0.00012016 | 0.00012016 | 0.0 | 0.01 Modify | 0.00062275 | 0.00062275 | 0.00062275 | 0.0 | 0.04 Other | | 0.05951 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658006 -17.859543 -17.859543 -1.2638992 1.7568732 -1.2355904 -4.3129804 -17.859543 0 1658100 -17.859558 -17.859558 0.28159186 0.32129804 0.27384054 0.24963701 -17.859558 0 1658200 -17.859558 -17.859558 -0.0010978045 -0.003168363 -0.0033313179 0.0032062674 -17.859558 0 1658300 -17.859558 -17.859558 0.00030990725 0.0012811216 0.00068209358 -0.0010334934 -17.859558 0 1658378 -17.859558 -17.859558 1.8629966e-05 -9.82556e-06 4.6206571e-05 1.9508887e-05 -17.859558 0 Loop time of 1.24009 on 1 procs for 372 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 = -17.8595428249 -17.8595576147 -17.8595576147 Force two-norm initial, final = 0.0207686 6.81137e-07 Force max component initial, final = 0.0183124 1.9618e-07 Final line search alpha, max atom move = 1 1.9618e-07 Iterations, force evaluations = 372 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1702 | 1.1702 | 1.1702 | 0.0 | 94.36 Neigh | 0.0029361 | 0.0029361 | 0.0029361 | 0.0 | 0.24 Comm | 0.024175 | 0.024175 | 0.024175 | 0.0 | 1.95 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.03 Other | | 0.04237 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1658378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658378 -17.862333 -17.862333 -3.1267072 3.4934586 -3.6605801 -9.2130001 -17.862333 0 1658400 -17.862394 -17.862394 -0.09122624 0.2517926 -0.4859791 -0.039492213 -17.862394 0 1658500 -17.862404 -17.862404 0.045567801 -0.0096458446 0.029360658 0.11698859 -17.862404 0 1658600 -17.862405 -17.862405 -0.00075666382 0.002142211 -0.010703855 0.0062916524 -17.862405 0 1658700 -17.862405 -17.862405 -0.010828895 -0.013517826 -0.0089138437 -0.010055017 -17.862405 0 1658800 -17.862405 -17.862405 -0.009678159 -0.0003948202 -0.0078315451 -0.020808112 -17.862405 0 1658900 -17.862405 -17.862405 -0.00045102187 -0.0010130439 -0.0001052048 -0.00023481687 -17.862405 0 1658905 -17.862405 -17.862405 0.00010985917 -6.0156827e-05 0.00031386638 7.5867954e-05 -17.862405 0 Loop time of 1.71329 on 1 procs for 527 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 = -17.8623332042 -17.8624047688 -17.8624047688 Force two-norm initial, final = 0.0452639 1.41802e-06 Force max component initial, final = 0.0391157 1.33245e-06 Final line search alpha, max atom move = 1 1.33245e-06 Iterations, force evaluations = 527 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6573 | 1.6573 | 1.6573 | 0.0 | 96.73 Neigh | 0.0066884 | 0.0066884 | 0.0066884 | 0.0 | 0.39 Comm | 0.012465 | 0.012465 | 0.012465 | 0.0 | 0.73 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00059342 | 0.00059342 | 0.00059342 | 0.0 | 0.03 Other | | 0.03608 | | | 2.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 18 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1658905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658905 -17.866649 -17.866649 -3.6871347 5.5481514 -4.8794358 -11.73012 -17.866649 0 1659000 -17.866784 -17.866784 -0.010620088 0.027120772 0.036799905 -0.095780942 -17.866784 0 1659100 -17.866784 -17.866784 -0.052230309 -0.049355325 -0.030159741 -0.077175862 -17.866784 0 1659200 -17.866785 -17.866785 -0.043239498 -0.055891496 -0.045907774 -0.027919223 -17.866785 0 1659300 -17.866785 -17.866785 -0.0021846869 -0.02420399 -0.025462139 0.043112068 -17.866785 0 1659400 -17.866785 -17.866785 0.0015225968 0.001327728 0.012197229 -0.0089571667 -17.866785 0 1659500 -17.866785 -17.866785 -2.5930221e-05 -5.7835341e-06 -2.6284347e-05 -4.5722782e-05 -17.866785 0 1659600 -17.866785 -17.866785 -1.2370125e-06 -1.322123e-05 -1.324502e-06 1.0834694e-05 -17.866785 0 1659631 -17.866785 -17.866785 -1.5080686e-08 -8.5186988e-09 -5.1884364e-08 1.5161005e-08 -17.866785 0 Loop time of 2.31744 on 1 procs for 726 steps with 116 atoms 60.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8666491695 -17.866784634 -17.866784634 Force two-norm initial, final = 0.0598404 4.75654e-09 Force max component initial, final = 0.0497966 1.21201e-09 Final line search alpha, max atom move = 0.5 6.06004e-10 Iterations, force evaluations = 726 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1516 | 2.1516 | 2.1516 | 0.0 | 92.84 Neigh | 0.010103 | 0.010103 | 0.010103 | 0.0 | 0.44 Comm | 0.061929 | 0.061929 | 0.061929 | 0.0 | 2.67 Output | 0.00013781 | 0.00013781 | 0.00013781 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.03 Other | | 0.09299 | | | 4.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1659631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659631 -17.872167 -17.872167 -6.4725233 5.2057035 -7.5052274 -17.118046 -17.872167 0 1659700 -17.872394 -17.872394 0.24704658 0.37839145 -0.17591407 0.53866235 -17.872394 0 1659800 -17.872405 -17.872405 0.08861113 0.11538167 0.19956264 -0.049110921 -17.872405 0 1659900 -17.872405 -17.872405 -0.0045610106 0.0068128686 -0.012518629 -0.0079772719 -17.872405 0 1660000 -17.872405 -17.872405 0.0071995413 0.006966417 0.016378254 -0.0017460471 -17.872405 0 1660100 -17.872405 -17.872405 0.0069696728 0.006317676 0.013243583 0.0013477597 -17.872405 0 1660200 -17.872405 -17.872405 0.00016827118 0.00016303129 0.00026919184 7.2590401e-05 -17.872405 0 1660300 -17.872405 -17.872405 4.8450561e-05 5.2283011e-05 6.5202406e-05 2.7866265e-05 -17.872405 0 1660392 -17.872405 -17.872405 -1.2237557e-09 7.5878691e-07 -4.2593216e-07 -3.3652602e-07 -17.872405 0 Loop time of 2.50956 on 1 procs for 761 steps with 116 atoms 56.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8721665495 -17.8724052874 -17.8724052874 Force two-norm initial, final = 0.083537 5.25207e-09 Force max component initial, final = 0.0726589 3.21975e-09 Final line search alpha, max atom move = 0.5 1.60988e-09 Iterations, force evaluations = 761 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3504 | 2.3504 | 2.3504 | 0.0 | 93.66 Neigh | 0.011296 | 0.011296 | 0.011296 | 0.0 | 0.45 Comm | 0.05026 | 0.05026 | 0.05026 | 0.0 | 2.00 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.03 Other | | 0.09674 | | | 3.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1660392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660392 -17.878375 -17.878375 -7.8755194 5.4620473 -9.2463698 -19.842236 -17.878375 0 1660400 -17.878581 -17.878581 1.5230289 0.64944539 1.3888785 2.5307628 -17.878581 0 1660500 -17.878679 -17.878679 0.20425121 -0.040105275 0.46849915 0.18435976 -17.878679 0 1660600 -17.878683 -17.878683 0.086726833 -0.084459272 0.2098655 0.13477427 -17.878683 0 1660700 -17.878684 -17.878684 0.068843905 0.095253979 0.15150359 -0.040225853 -17.878684 0 1660800 -17.878685 -17.878685 -0.19088791 -0.24534408 -0.15959343 -0.16772624 -17.878685 0 1660900 -17.878686 -17.878686 0.016950428 0.025161989 0.0055380153 0.02015128 -17.878686 0 1661000 -17.878686 -17.878686 -0.0024375109 0.0038427205 -0.0072182712 -0.0039369818 -17.878686 0 1661100 -17.878686 -17.878686 -0.018505211 -0.015742125 -0.021204974 -0.018568533 -17.878686 0 1661200 -17.878686 -17.878686 -0.00054718813 -0.0010905318 -0.00094174463 0.00039071202 -17.878686 0 1661300 -17.878686 -17.878686 -0.00040699706 -0.00031445365 -0.00031037347 -0.00059616405 -17.878686 0 1661336 -17.878686 -17.878686 -4.9714031e-05 -9.0856079e-05 -0.00010616677 4.788076e-05 -17.878686 0 Loop time of 2.66851 on 1 procs for 944 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 = -17.8783751058 -17.8786855345 -17.8786855345 Force two-norm initial, final = 0.0970272 6.94529e-07 Force max component initial, final = 0.0842047 4.50469e-07 Final line search alpha, max atom move = 1 4.50469e-07 Iterations, force evaluations = 944 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5272 | 2.5272 | 2.5272 | 0.0 | 94.71 Neigh | 0.015874 | 0.015874 | 0.015874 | 0.0 | 0.59 Comm | 0.03779 | 0.03779 | 0.03779 | 0.0 | 1.42 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.01 Modify | 0.00092983 | 0.00092983 | 0.00092983 | 0.0 | 0.03 Other | | 0.08648 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 37 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661336 -17.884472 -17.884472 -6.8329435 8.3666918 -10.783345 -18.082177 -17.884472 0 1661400 -17.88472 -17.88472 -0.035606828 0.86983737 0.44764709 -1.4243049 -17.88472 0 1661500 -17.884741 -17.884741 -0.29613984 0.20444306 -1.0549073 -0.037955264 -17.884741 0 1661600 -17.884747 -17.884747 -0.18308704 -0.62717735 -0.091731581 0.16964781 -17.884747 0 1661700 -17.884749 -17.884749 -0.0013629993 -0.010736947 -0.014282707 0.020930656 -17.884749 0 1661800 -17.884749 -17.884749 0.012919135 0.014570548 0.017523143 0.006663715 -17.884749 0 1661900 -17.884749 -17.884749 0.0020843397 0.0024359726 0.0016087722 0.0022082744 -17.884749 0 1662000 -17.884749 -17.884749 0.00039923819 0.0014596285 -0.00116615 0.00090423606 -17.884749 0 1662091 -17.884749 -17.884749 -0.00070584476 -0.0010086064 -0.00054219844 -0.00056672948 -17.884749 0 Loop time of 2.32362 on 1 procs for 755 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 = -17.8844719192 -17.8847488394 -17.8847488394 Force two-norm initial, final = 0.0972769 5.51313e-06 Force max component initial, final = 0.0767168 4.27743e-06 Final line search alpha, max atom move = 1 4.27743e-06 Iterations, force evaluations = 755 1509 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1806 | 2.1806 | 2.1806 | 0.0 | 93.84 Neigh | 0.027843 | 0.027843 | 0.027843 | 0.0 | 1.20 Comm | 0.020501 | 0.020501 | 0.020501 | 0.0 | 0.88 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.0007658 | 0.0007658 | 0.0007658 | 0.0 | 0.03 Other | | 0.0938 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 64 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662091 -17.88907 -17.88907 -5.4547208 9.0943231 -11.833156 -13.62533 -17.88907 0 1662100 -17.88918 -17.88918 -0.27794643 -0.41364644 0.28312719 -0.70332006 -17.88918 0 1662200 -17.889233 -17.889233 0.03827459 0.21579284 -0.28633635 0.18536729 -17.889233 0 1662300 -17.889233 -17.889233 -0.0057002898 -0.025976803 0.029491084 -0.02061515 -17.889233 0 1662400 -17.889233 -17.889233 -0.00038838247 -0.00041785578 6.7896228e-06 -0.00075408124 -17.889233 0 1662500 -17.889233 -17.889233 -1.2231357e-05 -7.1404112e-07 -5.0982477e-05 1.5002448e-05 -17.889233 0 1662573 -17.889233 -17.889233 3.0116659e-05 7.6631593e-05 9.1050798e-05 -7.7332412e-05 -17.889233 0 Loop time of 1.05564 on 1 procs for 482 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 = -17.8890704911 -17.8892333079 -17.8892333079 Force two-norm initial, final = 0.0864702 6.06947e-07 Force max component initial, final = 0.0577958 3.86234e-07 Final line search alpha, max atom move = 1 3.86234e-07 Iterations, force evaluations = 482 963 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0011 | 1.0011 | 1.0011 | 0.0 | 94.83 Neigh | 0.0085111 | 0.0085111 | 0.0085111 | 0.0 | 0.81 Comm | 0.011216 | 0.011216 | 0.011216 | 0.0 | 1.06 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.04 Other | | 0.03429 | | | 3.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 22 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1662573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662573 -17.890544 -17.890544 -1.5124273 11.614921 -12.105684 -4.0465195 -17.890544 0 1662600 -17.890569 -17.890569 -0.0060926391 0.047084658 -0.15552006 0.090157487 -17.890569 0 1662700 -17.89057 -17.89057 -0.018119189 0.11428591 -0.26887677 0.10023329 -17.89057 0 1662800 -17.89057 -17.89057 0.05995566 0.1105711 -0.050231501 0.11952738 -17.89057 0 1662900 -17.89057 -17.89057 -0.0466774 -0.064683095 -0.048604285 -0.026744819 -17.89057 0 1663000 -17.89057 -17.89057 -0.0038494608 -0.011076144 0.0090737407 -0.0095459788 -17.89057 0 1663100 -17.89057 -17.89057 -0.0043843353 -0.0067108757 0.0004242771 -0.0068664072 -17.89057 0 1663200 -17.89057 -17.89057 -0.0050364826 0.00019380952 -0.0044628087 -0.010840449 -17.89057 0 1663300 -17.89057 -17.89057 0.00037625767 -0.0035218778 -0.00092675319 0.005577404 -17.89057 0 1663400 -17.89057 -17.89057 4.3878034e-06 7.793088e-06 -1.4045961e-06 6.7749184e-06 -17.89057 0 1663500 -17.89057 -17.89057 2.2503271e-06 3.1780978e-06 3.118366e-06 4.5451761e-07 -17.89057 0 1663600 -17.89057 -17.89057 -4.8039773e-09 1.6915104e-09 -4.820824e-09 -1.1282618e-08 -17.89057 0 1663629 -17.89057 -17.89057 -9.5655071e-12 -3.0508546e-11 -2.2232545e-12 4.0352795e-12 -17.89057 0 Loop time of 2.57568 on 1 procs for 1056 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 = -17.8905437825 -17.8905704413 -17.8905704413 Force two-norm initial, final = 0.0732705 1.34793e-12 Force max component initial, final = 0.0513415 3.21579e-13 Final line search alpha, max atom move = 1 3.21579e-13 Iterations, force evaluations = 1056 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.468 | 2.468 | 2.468 | 0.0 | 95.82 Neigh | 0.0024822 | 0.0024822 | 0.0024822 | 0.0 | 0.10 Comm | 0.023726 | 0.023726 | 0.023726 | 0.0 | 0.92 Output | 0.00021219 | 0.00021219 | 0.00021219 | 0.0 | 0.01 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.04 Other | | 0.08022 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1663629 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663629 -17.887205 -17.887205 4.273923 12.858597 -10.58201 10.545182 -17.887205 0 1663700 -17.8873 -17.8873 0.10524072 0.086366739 0.10603285 0.12332256 -17.8873 0 1663800 -17.887301 -17.887301 0.12884411 0.12412298 0.17185654 0.090552808 -17.887301 0 1663900 -17.887301 -17.887301 0.085175571 0.05776757 0.160625 0.037134146 -17.887301 0 1664000 -17.887302 -17.887302 0.1164442 0.14502204 0.084172331 0.12013822 -17.887302 0 1664100 -17.887303 -17.887303 -0.0030720955 0.0098889425 -0.0046260324 -0.014479197 -17.887303 0 1664200 -17.887303 -17.887303 0.00013879032 0.0013330368 -7.9458646e-05 -0.00083720715 -17.887303 0 1664215 -17.887303 -17.887303 -0.0004978756 -0.00087389257 0.00053734238 -0.0011570766 -17.887303 0 Loop time of 1.56718 on 1 procs for 586 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 = -17.8872047993 -17.8873025357 -17.8873025357 Force two-norm initial, final = 0.084061 7.56561e-06 Force max component initial, final = 0.0545323 4.90695e-06 Final line search alpha, max atom move = 1 4.90695e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4907 | 1.4907 | 1.4907 | 0.0 | 95.12 Neigh | 0.0055888 | 0.0055888 | 0.0055888 | 0.0 | 0.36 Comm | 0.013824 | 0.013824 | 0.013824 | 0.0 | 0.88 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.0005784 | 0.0005784 | 0.0005784 | 0.0 | 0.04 Other | | 0.05641 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 14 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1664215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664215 -17.878434 -17.878434 10.235538 12.422497 -9.5089309 27.793049 -17.878434 0 1664300 -17.879 -17.879 -0.62476463 0.17438911 -1.5659666 -0.48271638 -17.879 0 1664400 -17.879004 -17.879004 0.24285718 -0.13066796 0.40593469 0.4533048 -17.879004 0 1664500 -17.879005 -17.879005 0.01822237 -0.072064177 0.057900278 0.06883101 -17.879005 0 1664600 -17.879005 -17.879005 -0.028655058 -0.022373199 -0.037028089 -0.026563885 -17.879005 0 1664700 -17.879005 -17.879005 0.0068070962 -0.0014383045 0.012230421 0.0096291721 -17.879005 0 1664777 -17.879005 -17.879005 -0.0004292588 -0.00070637672 -0.00019901451 -0.00038238517 -17.879005 0 Loop time of 1.87844 on 1 procs for 562 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 = -17.8784338799 -17.8790048109 -17.8790048109 Force two-norm initial, final = 0.13726 3.71064e-06 Force max component initial, final = 0.117882 2.9965e-06 Final line search alpha, max atom move = 1 2.9965e-06 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7699 | 1.7699 | 1.7699 | 0.0 | 94.22 Neigh | 0.016344 | 0.016344 | 0.016344 | 0.0 | 0.87 Comm | 0.029419 | 0.029419 | 0.029419 | 0.0 | 1.57 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.03 Other | | 0.06218 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15640 ave 15640 max 15640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15640 Ave neighs/atom = 134.828 Neighbor list builds = 42 Dangerous builds = 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 : 1664777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664777 -17.865263 -17.865263 16.279274 11.114639 -6.4167158 44.139898 -17.865263 0 1664800 -17.866421 -17.866421 -0.11944556 -7.9944255 0.31059006 7.3254988 -17.866421 0 1664900 -17.866607 -17.866607 -0.27233072 -0.23961648 -0.39263015 -0.18474553 -17.866607 0 1665000 -17.86661 -17.86661 0.014769427 0.19629721 -0.085266121 -0.066722804 -17.86661 0 1665100 -17.866612 -17.866612 0.12450233 0.044583343 0.0092251681 0.31969848 -17.866612 0 1665200 -17.866614 -17.866614 -0.0083373032 0.047132873 -0.03892008 -0.033224702 -17.866614 0 1665300 -17.866614 -17.866614 -0.0016206936 -0.0014059555 -0.0016109762 -0.0018451489 -17.866614 0 1665400 -17.866614 -17.866614 -0.00032583725 -7.9716763e-05 -0.00055137417 -0.00034642083 -17.866614 0 1665473 -17.866614 -17.866614 1.9483051e-05 0.00013499397 -0.00012492582 4.8381007e-05 -17.866614 0 Loop time of 2.74248 on 1 procs for 696 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 = -17.8652633045 -17.8666140489 -17.8666140489 Force two-norm initial, final = 0.19843 1.4213e-06 Force max component initial, final = 0.187269 5.72979e-07 Final line search alpha, max atom move = 1 5.72979e-07 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5563 | 2.5563 | 2.5563 | 0.0 | 93.21 Neigh | 0.036944 | 0.036944 | 0.036944 | 0.0 | 1.35 Comm | 0.030257 | 0.030257 | 0.030257 | 0.0 | 1.10 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.00080824 | 0.00080824 | 0.00080824 | 0.0 | 0.03 Other | | 0.1181 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1665473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665473 -17.849928 -17.849928 19.498801 8.1188767 -4.7862579 55.163783 -17.849928 0 1665500 -17.851688 -17.851688 -0.76964826 -1.0622774 -0.94239881 -0.30426856 -17.851688 0 1665600 -17.851887 -17.851887 -0.18093733 0.2512054 -0.91894606 0.12492868 -17.851887 0 1665700 -17.851897 -17.851897 0.12435099 0.19871286 0.20125427 -0.026914159 -17.851897 0 1665800 -17.851899 -17.851899 -0.23445818 -0.31989451 0.010941444 -0.39442147 -17.851899 0 1665900 -17.851901 -17.851901 0.021758061 0.018450721 0.039003423 0.0078200383 -17.851901 0 1666000 -17.851901 -17.851901 0.0021488189 0.0011790911 0.0036660136 0.001601352 -17.851901 0 1666100 -17.851901 -17.851901 -0.00062671242 -0.00024066101 -0.0021942933 0.00055481704 -17.851901 0 1666187 -17.851901 -17.851901 1.435603e-06 1.2846349e-05 1.3580577e-05 -2.2120117e-05 -17.851901 0 Loop time of 2.48063 on 1 procs for 714 steps with 116 atoms 62.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8499283229 -17.8519006832 -17.8519006832 Force two-norm initial, final = 0.241794 2.40429e-07 Force max component initial, final = 0.234149 9.3881e-08 Final line search alpha, max atom move = 0.5 4.69405e-08 Iterations, force evaluations = 714 1427 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2856 | 2.2856 | 2.2856 | 0.0 | 92.14 Neigh | 0.043629 | 0.043629 | 0.043629 | 0.0 | 1.76 Comm | 0.047206 | 0.047206 | 0.047206 | 0.0 | 1.90 Output | 0.00014067 | 0.00014067 | 0.00014067 | 0.0 | 0.01 Modify | 0.00072551 | 0.00072551 | 0.00072551 | 0.0 | 0.03 Other | | 0.1033 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1666187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666187 -17.834251 -17.834251 20.848719 5.2079979 -2.9641192 60.302278 -17.834251 0 1666200 -17.836085 -17.836085 -1.3391415 -0.28974754 -2.1060277 -1.6216494 -17.836085 0 1666300 -17.836519 -17.836519 0.021893032 0.01640231 0.064025529 -0.014748744 -17.836519 0 1666400 -17.836522 -17.836522 -0.0047290862 0.00051278548 -0.025649761 0.010949717 -17.836522 0 1666500 -17.836522 -17.836522 0.0048769192 -0.00068058959 -0.016803438 0.032114785 -17.836522 0 1666600 -17.836522 -17.836522 -0.028674762 -0.011916544 -0.028675034 -0.045432708 -17.836522 0 1666700 -17.836522 -17.836522 0.01188329 0.010328681 -0.0052442327 0.030565422 -17.836522 0 1666800 -17.836522 -17.836522 -0.00034839654 0.0015956555 -0.00012654756 -0.0025142976 -17.836522 0 1666880 -17.836522 -17.836522 -0.00039978154 -0.00040688099 -0.00034037297 -0.00045209065 -17.836522 0 Loop time of 2.04107 on 1 procs for 693 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 = -17.8342511711 -17.8365217595 -17.8365217595 Force two-norm initial, final = 0.261904 3.05012e-06 Force max component initial, final = 0.256106 1.91989e-06 Final line search alpha, max atom move = 1 1.91989e-06 Iterations, force evaluations = 693 1385 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.893 | 1.893 | 1.893 | 0.0 | 92.75 Neigh | 0.025737 | 0.025737 | 0.025737 | 0.0 | 1.26 Comm | 0.033935 | 0.033935 | 0.033935 | 0.0 | 1.66 Output | 0.00012589 | 0.00012589 | 0.00012589 | 0.0 | 0.01 Modify | 0.00069237 | 0.00069237 | 0.00069237 | 0.0 | 0.03 Other | | 0.08757 | | | 4.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1666880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666880 -17.819516 -17.819516 19.26566 0.95158857 -2.2515797 59.096971 -17.819516 0 1666900 -17.821369 -17.821369 -1.1829457 -0.99428251 0.1837645 -2.738319 -17.821369 0 1667000 -17.821683 -17.821683 -0.18717439 -0.16054682 -0.1961671 -0.20480926 -17.821683 0 1667100 -17.821689 -17.821689 0.018227209 0.085827269 -0.10217198 0.071026335 -17.821689 0 1667200 -17.821689 -17.821689 -0.034896565 -0.14946516 -0.12952087 0.17429634 -17.821689 0 1667300 -17.82169 -17.82169 0.050190817 0.1109998 0.045502 -0.0059293504 -17.82169 0 1667400 -17.82169 -17.82169 -0.014075744 -0.0089439919 -0.023171503 -0.010111738 -17.82169 0 1667500 -17.82169 -17.82169 0.022800432 -0.0088460691 0.046257946 0.030989419 -17.82169 0 1667600 -17.82169 -17.82169 -0.0017564148 -0.0096692442 0.0039918753 0.00040812438 -17.82169 0 1667700 -17.82169 -17.82169 0.00049383902 -0.003510127 -0.00393807 0.0089297141 -17.82169 0 1667800 -17.82169 -17.82169 0.0018969433 0.0063465895 -0.0032729162 0.0026171565 -17.82169 0 1667900 -17.82169 -17.82169 0.0007420985 0.0028437566 -0.0014069962 0.00078953512 -17.82169 0 1668000 -17.82169 -17.82169 0.0021831614 0.0026974412 -0.00016673502 0.0040187781 -17.82169 0 1668087 -17.82169 -17.82169 -9.8665472e-06 -2.1539274e-05 -2.6557458e-05 1.8497091e-05 -17.82169 0 Loop time of 3.62566 on 1 procs for 1207 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 = -17.8195161319 -17.8216899055 -17.8216899055 Force two-norm initial, final = 0.255785 2.10992e-07 Force max component initial, final = 0.251148 1.12927e-07 Final line search alpha, max atom move = 1 1.12927e-07 Iterations, force evaluations = 1207 2411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4041 | 3.4041 | 3.4041 | 0.0 | 93.89 Neigh | 0.048603 | 0.048603 | 0.048603 | 0.0 | 1.34 Comm | 0.029678 | 0.029678 | 0.029678 | 0.0 | 0.82 Output | 0.00024152 | 0.00024152 | 0.00024152 | 0.0 | 0.01 Modify | 0.0011652 | 0.0011652 | 0.0011652 | 0.0 | 0.03 Other | | 0.1419 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1668087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668087 -17.806265 -17.806265 17.740958 -0.035678797 -1.7759875 55.03454 -17.806265 0 1668100 -17.807817 -17.807817 -0.94597881 -0.68681198 -1.2696366 -0.88148784 -17.807817 0 1668200 -17.808177 -17.808177 -0.09999097 -0.13177128 -0.024356135 -0.1438455 -17.808177 0 1668300 -17.808182 -17.808182 -0.0046454851 -0.08841213 -0.062588681 0.13706436 -17.808182 0 1668400 -17.808182 -17.808182 0.044307832 -0.015324523 0.058710253 0.089537767 -17.808182 0 1668500 -17.808182 -17.808182 -1.6786654e-05 0.00027693885 -0.0010876337 0.00076033491 -17.808182 0 1668600 -17.808182 -17.808182 -0.00023878228 -0.00044460083 -0.00051184738 0.00024010137 -17.808182 0 1668603 -17.808182 -17.808182 -4.8320618e-06 -2.0303086e-05 -2.2355586e-05 2.8162486e-05 -17.808182 0 Loop time of 1.26605 on 1 procs for 516 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 = -17.8062649143 -17.8081820984 -17.8081820984 Force two-norm initial, final = 0.238254 2.56896e-07 Force max component initial, final = 0.234029 1.19753e-07 Final line search alpha, max atom move = 1 1.19753e-07 Iterations, force evaluations = 516 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1913 | 1.1913 | 1.1913 | 0.0 | 94.10 Neigh | 0.024834 | 0.024834 | 0.024834 | 0.0 | 1.96 Comm | 0.013196 | 0.013196 | 0.013196 | 0.0 | 1.04 Output | 0.00011826 | 0.00011826 | 0.00011826 | 0.0 | 0.01 Modify | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.04 Other | | 0.03612 | | | 2.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 67 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 : 1668603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668603 -17.794692 -17.794692 16.080603 -1.6760019 -0.86174481 50.779556 -17.794692 0 1668700 -17.796229 -17.796229 -0.97334471 -0.034355723 -6.0088036 3.1231252 -17.796229 0 1668800 -17.796261 -17.796261 0.024770756 0.0036699805 -0.011104515 0.081746804 -17.796261 0 1668900 -17.796262 -17.796262 0.00021629048 -0.03626867 0.035181298 0.0017362429 -17.796262 0 1669000 -17.796263 -17.796263 -0.13592065 -0.13602264 -0.09608894 -0.17565036 -17.796263 0 1669100 -17.796263 -17.796263 0.017471931 0.028680214 0.00070585941 0.023029721 -17.796263 0 1669200 -17.796263 -17.796263 -0.009483829 -0.012642321 0.0084872411 -0.024296407 -17.796263 0 1669300 -17.796263 -17.796263 0.0027423825 -0.0022980343 0.0023141406 0.0082110411 -17.796263 0 1669359 -17.796263 -17.796263 6.4690638e-05 0.00053595872 0.00054596899 -0.0008878558 -17.796263 0 Loop time of 2.86162 on 1 procs for 756 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 = -17.7946924879 -17.7962628859 -17.7962628859 Force two-norm initial, final = 0.219791 5.54874e-06 Force max component initial, final = 0.216065 3.77765e-06 Final line search alpha, max atom move = 1 3.77765e-06 Iterations, force evaluations = 756 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6438 | 2.6438 | 2.6438 | 0.0 | 92.39 Neigh | 0.06407 | 0.06407 | 0.06407 | 0.0 | 2.24 Comm | 0.034339 | 0.034339 | 0.034339 | 0.0 | 1.20 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.03 Other | | 0.1185 | | | 4.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1669359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669359 -17.784718 -17.784718 14.637546 -1.6783095 -0.20935685 45.800304 -17.784718 0 1669400 -17.785899 -17.785899 -3.1111538 -3.7286648 -3.2933268 -2.3114696 -17.785899 0 1669500 -17.78597 -17.78597 0.021980599 0.11899357 0.044065329 -0.097117107 -17.78597 0 1669600 -17.785971 -17.785971 -0.042492335 -0.061481785 0.0018923296 -0.067887549 -17.785971 0 1669700 -17.785971 -17.785971 -0.051611516 -0.069035672 -0.084725146 -0.0010737293 -17.785971 0 1669800 -17.785972 -17.785972 -0.003870529 -0.0079466214 -0.0021913513 -0.0014736141 -17.785972 0 1669900 -17.785972 -17.785972 -0.0096892461 -0.042790729 0.0022933812 0.011429609 -17.785972 0 1670000 -17.785972 -17.785972 -0.0020727721 -0.0021720492 0.00088952287 -0.00493579 -17.785972 0 1670100 -17.785972 -17.785972 0.002085481 0.0027329399 0.0012409139 0.0022825892 -17.785972 0 1670200 -17.785972 -17.785972 -0.004104225 -0.0051928444 -0.0044583722 -0.0026614585 -17.785972 0 1670300 -17.785972 -17.785972 0.00023140135 0.00019797851 0.00040623284 8.9992689e-05 -17.785972 0 1670359 -17.785972 -17.785972 -7.8568177e-06 -7.01169e-06 4.3451863e-06 -2.0903949e-05 -17.785972 0 Loop time of 3.0847 on 1 procs for 1000 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 = -17.7847181094 -17.7859720451 -17.7859720451 Force two-norm initial, final = 0.198159 1.25087e-07 Force max component initial, final = 0.194985 8.89932e-08 Final line search alpha, max atom move = 1 8.89932e-08 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8919 | 2.8919 | 2.8919 | 0.0 | 93.75 Neigh | 0.060921 | 0.060921 | 0.060921 | 0.0 | 1.97 Comm | 0.02385 | 0.02385 | 0.02385 | 0.0 | 0.77 Output | 0.00016809 | 0.00016809 | 0.00016809 | 0.0 | 0.01 Modify | 0.00093031 | 0.00093031 | 0.00093031 | 0.0 | 0.03 Other | | 0.107 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 50 Dangerous builds = 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 : 1670359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1670359 -17.776336 -17.776336 12.394791 -2.0355815 -0.057315531 39.277271 -17.776336 0 1670400 -17.777213 -17.777213 1.0014782 0.82778734 0.74284154 1.4338057 -17.777213 0 1670500 -17.777264 -17.777264 0.23036685 0.27300282 0.17169639 0.24640135 -17.777264 0 1670600 -17.777265 -17.777265 -0.036176494 -0.0023261407 -0.015399866 -0.090803473 -17.777265 0 1670700 -17.777265 -17.777265 -0.0055727872 -0.006423403 -0.02821578 0.017920822 -17.777265 0 1670800 -17.777265 -17.777265 0.036740249 0.055389762 0.0050744881 0.049756498 -17.777265 0 1670900 -17.777265 -17.777265 -0.00048125836 -0.023285705 0.010095716 0.011746214 -17.777265 0 1671000 -17.777265 -17.777265 -0.0017055655 -0.0030071826 0.00031190475 -0.0024214185 -17.777265 0 1671100 -17.777265 -17.777265 -0.00018827287 -9.8819332e-05 -9.4023369e-05 -0.0003719759 -17.777265 0 1671200 -17.777265 -17.777265 -0.00019799011 -0.00058315038 -0.00035611091 0.00034529096 -17.777265 0 1671300 -17.777265 -17.777265 -2.1922358e-07 -1.2976299e-06 4.3807044e-07 2.018887e-07 -17.777265 0 1671340 -17.777265 -17.777265 -1.3056764e-07 1.0804965e-07 -5.5650905e-08 -4.4410168e-07 -17.777265 0 Loop time of 2.86278 on 1 procs for 981 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7763361871 -17.7772653276 -17.7772653276 Force two-norm initial, final = 0.170066 2.13453e-09 Force max component initial, final = 0.167302 1.89165e-09 Final line search alpha, max atom move = 1 1.89165e-09 Iterations, force evaluations = 981 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7362 | 2.7362 | 2.7362 | 0.0 | 95.58 Neigh | 0.029396 | 0.029396 | 0.029396 | 0.0 | 1.03 Comm | 0.023545 | 0.023545 | 0.023545 | 0.0 | 0.82 Output | 0.00019264 | 0.00019264 | 0.00019264 | 0.0 | 0.01 Modify | 0.00095296 | 0.00095296 | 0.00095296 | 0.0 | 0.03 Other | | 0.07253 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1671340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671340 -17.769423 -17.769423 10.225632 -2.0849343 0.01655893 32.745272 -17.769423 0 1671400 -17.770051 -17.770051 3.0026357 4.3549229 3.8616511 0.79133317 -17.770051 0 1671500 -17.770075 -17.770075 -0.025031294 0.065473338 -0.086952034 -0.053615187 -17.770075 0 1671600 -17.770076 -17.770076 0.01102946 -0.0083192643 0.01032761 0.031080034 -17.770076 0 1671700 -17.770076 -17.770076 0.033681244 0.069135361 -0.018815794 0.050724165 -17.770076 0 1671800 -17.770076 -17.770076 -0.0062736673 0.0025816099 -0.020483644 -0.00091896764 -17.770076 0 1671853 -17.770076 -17.770076 0.00015996361 0.00041305625 0.00015419208 -8.7357503e-05 -17.770076 0 Loop time of 1.82051 on 1 procs for 513 steps with 116 atoms 60.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7694229933 -17.7700757506 -17.7700757506 Force two-norm initial, final = 0.141895 2.74821e-06 Force max component initial, final = 0.139542 1.76097e-06 Final line search alpha, max atom move = 1 1.76097e-06 Iterations, force evaluations = 513 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7001 | 1.7001 | 1.7001 | 0.0 | 93.38 Neigh | 0.033592 | 0.033592 | 0.033592 | 0.0 | 1.85 Comm | 0.013724 | 0.013724 | 0.013724 | 0.0 | 0.75 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.00054884 | 0.00054884 | 0.00054884 | 0.0 | 0.03 Other | | 0.0725 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1671853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671853 -17.763889 -17.763889 8.1676823 -1.9179528 0.044391653 26.376608 -17.763889 0 1671900 -17.764287 -17.764287 -0.41124794 -0.40176108 -0.40519776 -0.42678497 -17.764287 0 1672000 -17.764317 -17.764317 0.19185712 0.049599464 0.06531157 0.46066031 -17.764317 0 1672100 -17.764318 -17.764318 0.00059232673 -0.0085672854 0.009736576 0.00060768962 -17.764318 0 1672200 -17.764318 -17.764318 -0.00046377146 0.0014850195 9.5227131e-05 -0.002971561 -17.764318 0 1672300 -17.764318 -17.764318 -3.4190593e-06 -0.00043157387 -4.0686409e-05 0.0004620031 -17.764318 0 1672400 -17.764318 -17.764318 0.00059259804 -2.2295424e-05 0.0010213442 0.00077874537 -17.764318 0 1672463 -17.764318 -17.764318 -0.00017878654 -6.9181706e-05 -0.00032463004 -0.00014254788 -17.764318 0 Loop time of 2.47815 on 1 procs for 610 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 = -17.76388869 -17.7643177466 -17.7643177466 Force two-norm initial, final = 0.114379 1.55326e-06 Force max component initial, final = 0.112446 1.38433e-06 Final line search alpha, max atom move = 1 1.38433e-06 Iterations, force evaluations = 610 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3749 | 2.3749 | 2.3749 | 0.0 | 95.83 Neigh | 0.012856 | 0.012856 | 0.012856 | 0.0 | 0.52 Comm | 0.014984 | 0.014984 | 0.014984 | 0.0 | 0.60 Output | 0.00010657 | 0.00010657 | 0.00010657 | 0.0 | 0.00 Modify | 0.00060749 | 0.00060749 | 0.00060749 | 0.0 | 0.02 Other | | 0.07469 | | | 3.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15534 ave 15534 max 15534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15534 Ave neighs/atom = 133.914 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 : 1672463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672463 -17.759651 -17.759651 6.2270917 -1.6061811 0.045081946 20.242374 -17.759651 0 1672500 -17.759891 -17.759891 0.15602868 -0.91847679 0.26405082 1.122512 -17.759891 0 1672600 -17.759908 -17.759908 0.060012001 0.086621998 0.025118444 0.068295562 -17.759908 0 1672700 -17.759908 -17.759908 -0.026204603 -0.03130162 -0.030634846 -0.016677342 -17.759908 0 1672800 -17.759908 -17.759908 8.8462012e-05 -6.0819424e-05 -7.9832426e-05 0.00040603789 -17.759908 0 1672818 -17.759908 -17.759908 -4.9887108e-06 -8.6643461e-05 7.7092955e-05 -5.4156262e-06 -17.759908 0 Loop time of 0.988611 on 1 procs for 355 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7596511975 -17.7599076087 -17.7599076087 Force two-norm initial, final = 0.0878306 8.33165e-07 Force max component initial, final = 0.0863232 3.6959e-07 Final line search alpha, max atom move = 0.5 1.84795e-07 Iterations, force evaluations = 355 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94307 | 0.94307 | 0.94307 | 0.0 | 95.39 Neigh | 0.0057957 | 0.0057957 | 0.0057957 | 0.0 | 0.59 Comm | 0.0084691 | 0.0084691 | 0.0084691 | 0.0 | 0.86 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.01 Modify | 0.00036097 | 0.00036097 | 0.00036097 | 0.0 | 0.04 Other | | 0.03085 | | | 3.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15550 ave 15550 max 15550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15550 Ave neighs/atom = 134.052 Neighbor list builds = 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 : 1672818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672818 -17.756643 -17.756643 4.3960467 -1.2011264 0.031880865 14.357386 -17.756643 0 1672900 -17.75677 -17.75677 -0.054570946 -0.13613076 -0.26810232 0.24052024 -17.75677 0 1673000 -17.756774 -17.756774 0.036058231 0.087036953 0.1089656 -0.087827862 -17.756774 0 1673100 -17.756774 -17.756774 0.012617193 0.035708699 0.020044662 -0.017901782 -17.756774 0 1673200 -17.756774 -17.756774 -0.0018927051 -0.021299902 0.021557566 -0.0059357792 -17.756774 0 1673300 -17.756774 -17.756774 -0.0018319798 -0.003088159 0.0035656079 -0.0059733882 -17.756774 0 1673400 -17.756774 -17.756774 -0.0042586024 -0.012083888 -0.0059372947 0.0052453756 -17.756774 0 1673500 -17.756774 -17.756774 -0.0022102959 0.0027757487 -0.0059593854 -0.003447251 -17.756774 0 1673600 -17.756774 -17.756774 -0.00018495317 -0.00022120833 -0.00035710694 2.3455759e-05 -17.756774 0 1673642 -17.756774 -17.756774 -0.00011590052 -0.00011119671 -0.00012747907 -0.00010902578 -17.756774 0 Loop time of 1.88966 on 1 procs for 824 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 = -17.7566429699 -17.7567740111 -17.7567740111 Force two-norm initial, final = 0.0623224 8.78122e-07 Force max component initial, final = 0.0612422 5.43859e-07 Final line search alpha, max atom move = 1 5.43859e-07 Iterations, force evaluations = 824 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7577 | 1.7577 | 1.7577 | 0.0 | 93.02 Neigh | 0.012525 | 0.012525 | 0.012525 | 0.0 | 0.66 Comm | 0.019814 | 0.019814 | 0.019814 | 0.0 | 1.05 Output | 0.00013208 | 0.00013208 | 0.00013208 | 0.0 | 0.01 Modify | 0.00080442 | 0.00080442 | 0.00080442 | 0.0 | 0.04 Other | | 0.09866 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1673642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673642 -17.754814 -17.754814 2.6577218 -0.7432386 0.010224869 8.7061791 -17.754814 0 1673700 -17.754862 -17.754862 -0.27447136 -0.4874984 -0.21051367 -0.12540202 -17.754862 0 1673800 -17.754863 -17.754863 0.0012385962 -0.020797821 -0.029197238 0.053710847 -17.754863 0 1673900 -17.754863 -17.754863 -0.00029359598 -0.0030320285 0.00014722428 0.0020040163 -17.754863 0 1674000 -17.754863 -17.754863 5.4537018e-06 0.00026327213 -0.00033903382 9.2122801e-05 -17.754863 0 1674012 -17.754863 -17.754863 -6.0480233e-07 2.9608357e-06 -5.2520032e-06 4.7676053e-07 -17.754863 0 Loop time of 1.47422 on 1 procs for 370 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7548141341 -17.754863133 -17.754863133 Force two-norm initial, final = 0.0377994 3.82812e-07 Force max component initial, final = 0.0371434 8.70426e-08 Final line search alpha, max atom move = 0.5 4.35213e-08 Iterations, force evaluations = 370 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4092 | 1.4092 | 1.4092 | 0.0 | 95.59 Neigh | 0.015311 | 0.015311 | 0.015311 | 0.0 | 1.04 Comm | 0.008688 | 0.008688 | 0.008688 | 0.0 | 0.59 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.03 Other | | 0.04055 | | | 2.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15566 ave 15566 max 15566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15566 Ave neighs/atom = 134.19 Neighbor list builds = 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 : 1674012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674012 -17.754134 -17.754134 0.9937279 -0.26337245 -0.014846367 3.2594025 -17.754134 0 1674100 -17.754141 -17.754141 -0.055556696 -0.064585995 -0.13915646 0.037072369 -17.754141 0 1674200 -17.754141 -17.754141 0.0082591332 0.0012787918 0.0091727208 0.014325887 -17.754141 0 1674274 -17.754141 -17.754141 -0.00014123731 -0.00032389882 -0.00013644547 3.6632378e-05 -17.754141 0 Loop time of 1.05811 on 1 procs for 262 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 = -17.754133996 -17.7541409845 -17.7541409845 Force two-norm initial, final = 0.0141468 1.89573e-06 Force max component initial, final = 0.0139073 1.38208e-06 Final line search alpha, max atom move = 1 1.38208e-06 Iterations, force evaluations = 262 523 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.017 | 1.017 | 1.017 | 0.0 | 96.12 Neigh | 0.0022464 | 0.0022464 | 0.0022464 | 0.0 | 0.21 Comm | 0.0062575 | 0.0062575 | 0.0062575 | 0.0 | 0.59 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.03 Other | | 0.03228 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674274 -17.754592 -17.754592 -0.6159234 0.21266416 -0.041323807 -2.0191106 -17.754592 0 1674300 -17.754594 -17.754594 0.15111486 0.0098491479 0.13583628 0.30765915 -17.754594 0 1674400 -17.754594 -17.754594 -0.00039396984 -4.2409689e-05 -0.0027750568 0.001635557 -17.754594 0 1674500 -17.754594 -17.754594 -0.00062068685 -0.00038137046 3.6074249e-05 -0.0015167643 -17.754594 0 1674600 -17.754594 -17.754594 -1.633424e-05 -7.4375398e-05 -3.0740154e-05 5.6112833e-05 -17.754594 0 1674654 -17.754594 -17.754594 -2.3467513e-07 -1.9776174e-06 3.3685466e-06 -2.0949546e-06 -17.754594 0 Loop time of 1.36391 on 1 procs for 380 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7545916193 -17.7545943497 -17.7545943497 Force two-norm initial, final = 0.0087847 3.90065e-08 Force max component initial, final = 0.00861553 1.43732e-08 Final line search alpha, max atom move = 0.5 7.18661e-09 Iterations, force evaluations = 380 755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2797 | 1.2797 | 1.2797 | 0.0 | 93.83 Neigh | 0.00095892 | 0.00095892 | 0.00095892 | 0.0 | 0.07 Comm | 0.025483 | 0.025483 | 0.025483 | 0.0 | 1.87 Output | 8.5831e-05 | 8.5831e-05 | 8.5831e-05 | 0.0 | 0.01 Modify | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.03 Other | | 0.05723 | | | 4.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1674654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674654 -17.756196 -17.756196 -2.1896311 0.66390312 -0.066698781 -7.1660976 -17.756196 0 1674700 -17.756228 -17.756228 -0.05036896 -0.28813009 0.030569743 0.10645346 -17.756228 0 1674800 -17.75623 -17.75623 0.14617788 0.096096052 0.19424339 0.1481942 -17.75623 0 1674900 -17.75623 -17.75623 -0.099236503 -0.067449946 -0.13443712 -0.095822437 -17.75623 0 1675000 -17.756231 -17.756231 0.056608002 0.014404527 0.13302054 0.022398945 -17.756231 0 1675100 -17.756231 -17.756231 0.018145046 0.029955108 0.023742822 0.00073720993 -17.756231 0 1675200 -17.756231 -17.756231 -0.0071724684 -0.0056295074 -0.0064612959 -0.009426602 -17.756231 0 1675300 -17.756231 -17.756231 0.0031750346 0.0025446194 0.0036244331 0.0033560514 -17.756231 0 1675400 -17.756231 -17.756231 0.0008386761 0.0013125595 0.0017985673 -0.00059509851 -17.756231 0 1675500 -17.756231 -17.756231 -0.00010897049 1.4408408e-05 6.1201912e-05 -0.00040252179 -17.756231 0 1675600 -17.756231 -17.756231 -0.00021517198 -0.00017972655 -0.00021240171 -0.00025338769 -17.756231 0 1675700 -17.756231 -17.756231 -0.00018605329 -0.00023235063 -0.00058239406 0.0002565848 -17.756231 0 1675711 -17.756231 -17.756231 -5.0802122e-07 4.5470708e-07 -1.7706803e-06 -2.0809041e-07 -17.756231 0 Loop time of 3.19003 on 1 procs for 1057 steps with 116 atoms 77.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7561959848 -17.7562310491 -17.7562310491 Force two-norm initial, final = 0.0311352 2.20078e-07 Force max component initial, final = 0.0305769 4.1295e-08 Final line search alpha, max atom move = 0.5 2.06475e-08 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0231 | 3.0231 | 3.0231 | 0.0 | 94.77 Neigh | 0.0038157 | 0.0038157 | 0.0038157 | 0.0 | 0.12 Comm | 0.041553 | 0.041553 | 0.041553 | 0.0 | 1.30 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.01 Modify | 0.0011537 | 0.0011537 | 0.0011537 | 0.0 | 0.04 Other | | 0.1202 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1675711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675711 -17.758976 -17.758976 -3.7454658 1.0682759 -0.089262705 -12.215411 -17.758976 0 1675800 -17.759077 -17.759077 0.47236313 0.8073984 -0.66108817 1.2707792 -17.759077 0 1675900 -17.75908 -17.75908 0.027754666 -0.0072710666 -0.006850329 0.097385394 -17.75908 0 1676000 -17.75908 -17.75908 0.0021282414 0.0087719859 -0.0087496851 0.0063624234 -17.75908 0 1676100 -17.75908 -17.75908 -0.00070755216 -0.0010850146 0.0016646057 -0.0027022476 -17.75908 0 1676190 -17.75908 -17.75908 -0.00016813537 -0.00011287278 -6.1345789e-05 -0.00033018753 -17.75908 0 Loop time of 1.71895 on 1 procs for 479 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 = -17.758975862 -17.7590797588 -17.7590797588 Force two-norm initial, final = 0.0530468 1.90864e-06 Force max component initial, final = 0.0521167 1.40873e-06 Final line search alpha, max atom move = 1 1.40873e-06 Iterations, force evaluations = 479 957 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6449 | 1.6449 | 1.6449 | 0.0 | 95.69 Neigh | 0.0085468 | 0.0085468 | 0.0085468 | 0.0 | 0.50 Comm | 0.012542 | 0.012542 | 0.012542 | 0.0 | 0.73 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.01 Modify | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.03 Other | | 0.05241 | | | 3.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1676190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676190 -17.762979 -17.762979 -5.2990097 1.4037561 -0.10590247 -17.194883 -17.762979 0 1676200 -17.763125 -17.763125 -1.634843 -1.2098407 0.26785023 -3.9625385 -17.763125 0 1676300 -17.763188 -17.763188 -0.084689016 0.40691028 -0.38031997 -0.28065735 -17.763188 0 1676400 -17.763189 -17.763189 0.063340403 0.060311207 0.11627757 0.013432435 -17.763189 0 1676500 -17.763189 -17.763189 0.019470887 0.026998098 0.0058913157 0.025523248 -17.763189 0 1676600 -17.763189 -17.763189 -0.028598768 -0.02803036 -0.037109367 -0.020656577 -17.763189 0 1676700 -17.763189 -17.763189 -0.0012415719 -0.0023176357 0.00011771117 -0.0015247911 -17.763189 0 1676800 -17.763189 -17.763189 3.1941997e-05 0.00037026006 -0.00012633932 -0.00014809475 -17.763189 0 1676900 -17.763189 -17.763189 3.9227666e-05 4.9681871e-05 3.1326083e-05 3.6675043e-05 -17.763189 0 1676906 -17.763189 -17.763189 -2.0171361e-08 -5.8858558e-07 1.0949494e-06 -5.6687791e-07 -17.763189 0 Loop time of 1.99548 on 1 procs for 716 steps with 116 atoms 67.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7629791537 -17.763189237 -17.763189237 Force two-norm initial, final = 0.0746306 6.43286e-08 Force max component initial, final = 0.0733492 1.23271e-08 Final line search alpha, max atom move = 1 1.23271e-08 Iterations, force evaluations = 716 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8325 | 1.8325 | 1.8325 | 0.0 | 91.83 Neigh | 0.01398 | 0.01398 | 0.01398 | 0.0 | 0.70 Comm | 0.057395 | 0.057395 | 0.057395 | 0.0 | 2.88 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.00067329 | 0.00067329 | 0.00067329 | 0.0 | 0.03 Other | | 0.09076 | | | 4.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15552 ave 15552 max 15552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15552 Ave neighs/atom = 134.069 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 : 1676906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676906 -17.768271 -17.768271 -6.8620969 1.6452281 -0.111575 -22.119944 -17.768271 0 1677000 -17.768599 -17.768599 0.58469834 0.87837514 0.40135173 0.47436815 -17.768599 0 1677100 -17.768606 -17.768606 0.20305207 0.12517837 -0.069166697 0.55314455 -17.768606 0 1677200 -17.76861 -17.76861 0.24160319 0.35711532 0.30118629 0.066507955 -17.76861 0 1677300 -17.768625 -17.768625 0.047533047 0.2561996 -0.053840256 -0.059760207 -17.768625 0 1677400 -17.768626 -17.768626 0.012114277 0.036408961 -0.024219892 0.02415376 -17.768626 0 1677500 -17.768626 -17.768626 -0.00049572185 0.018574508 0.0056968464 -0.02575852 -17.768626 0 1677600 -17.768626 -17.768626 0.0017832009 -0.003826396 0.0045382622 0.0046377366 -17.768626 0 1677700 -17.768626 -17.768626 6.0817158e-05 9.6830379e-05 2.7061258e-05 5.8559837e-05 -17.768626 0 1677800 -17.768626 -17.768626 1.900007e-05 1.2663054e-05 2.3398746e-05 2.093841e-05 -17.768626 0 1677887 -17.768626 -17.768626 3.6127111e-08 -6.2268947e-08 1.8673443e-07 -1.6084147e-08 -17.768626 0 Loop time of 2.88818 on 1 procs for 981 steps with 116 atoms 66.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7682713451 -17.7686263773 -17.7686263773 Force two-norm initial, final = 0.0959463 9.55341e-10 Force max component initial, final = 0.0943361 7.96158e-10 Final line search alpha, max atom move = 1 7.96158e-10 Iterations, force evaluations = 981 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7257 | 2.7257 | 2.7257 | 0.0 | 94.37 Neigh | 0.013445 | 0.013445 | 0.013445 | 0.0 | 0.47 Comm | 0.03653 | 0.03653 | 0.03653 | 0.0 | 1.26 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00090623 | 0.00090623 | 0.00090623 | 0.0 | 0.03 Other | | 0.1114 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1677887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1677887 -17.774932 -17.774932 -8.4420005 1.7612721 -0.098401623 -26.988872 -17.774932 0 1677900 -17.775318 -17.775318 -0.78763896 -1.4918736 -0.65101471 -0.22002858 -17.775318 0 1678000 -17.775459 -17.775459 -1.0447425 -1.0554735 -0.71893823 -1.3598157 -17.775459 0 1678100 -17.775471 -17.775471 -0.009363714 0.026139143 0.0214611 -0.075691385 -17.775471 0 1678200 -17.775472 -17.775472 0.022496689 0.010800191 0.015042083 0.041647792 -17.775472 0 1678300 -17.775472 -17.775472 -0.043696359 -0.051123841 -0.019520674 -0.060444561 -17.775472 0 1678400 -17.775472 -17.775472 0.012249008 0.005554301 0.023829062 0.0073636623 -17.775472 0 1678500 -17.775472 -17.775472 0.0024646239 0.0040334207 -0.0025735119 0.005933963 -17.775472 0 1678600 -17.775472 -17.775472 -0.00031276495 -5.7159444e-05 -0.00023874807 -0.00064238733 -17.775472 0 1678700 -17.775472 -17.775472 6.4465346e-06 3.2487851e-05 -1.5979728e-07 -1.298845e-05 -17.775472 0 1678774 -17.775472 -17.775472 5.5695618e-08 -4.0564785e-06 4.4359184e-07 3.7799736e-06 -17.775472 0 Loop time of 3.11165 on 1 procs for 887 steps with 116 atoms 58.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7749316825 -17.775471864 -17.775471864 Force two-norm initial, final = 0.116982 2.37283e-08 Force max component initial, final = 0.115066 1.72875e-08 Final line search alpha, max atom move = 1 1.72875e-08 Iterations, force evaluations = 887 1771 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9192 | 2.9192 | 2.9192 | 0.0 | 93.81 Neigh | 0.043211 | 0.043211 | 0.043211 | 0.0 | 1.39 Comm | 0.065051 | 0.065051 | 0.065051 | 0.0 | 2.09 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00090146 | 0.00090146 | 0.00090146 | 0.0 | 0.03 Other | | 0.08316 | | | 2.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1678774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678774 -17.783128 -17.783128 -8.5775835 3.7223587 0.12359191 -29.578701 -17.783128 0 1678800 -17.783757 -17.783757 4.7049426 7.5325642 2.1579932 4.4242703 -17.783757 0 1678900 -17.783838 -17.783838 0.0010757909 -0.033374088 0.063678285 -0.027076824 -17.783838 0 1679000 -17.78384 -17.78384 -0.34272696 -0.070714807 -0.65612718 -0.30133889 -17.78384 0 1679100 -17.783841 -17.783841 0.070031115 0.059193344 0.043402791 0.10749721 -17.783841 0 1679200 -17.783841 -17.783841 -0.019133604 -0.024261476 -0.0090333563 -0.024105979 -17.783841 0 1679300 -17.783841 -17.783841 0.0016244402 0.0059462505 -0.024445845 0.023372915 -17.783841 0 1679392 -17.783841 -17.783841 -0.00042817851 -0.00075086352 -0.00019294478 -0.00034072723 -17.783841 0 Loop time of 2.34785 on 1 procs for 618 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 = -17.7831283205 -17.7838407499 -17.7838407499 Force two-norm initial, final = 0.129115 3.69872e-06 Force max component initial, final = 0.12606 3.19852e-06 Final line search alpha, max atom move = 1 3.19852e-06 Iterations, force evaluations = 618 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2133 | 2.2133 | 2.2133 | 0.0 | 94.27 Neigh | 0.020035 | 0.020035 | 0.020035 | 0.0 | 0.85 Comm | 0.01742 | 0.01742 | 0.01742 | 0.0 | 0.74 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00064039 | 0.00064039 | 0.00064039 | 0.0 | 0.03 Other | | 0.09634 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679392 -17.792868 -17.792868 -10.926277 2.4129467 0.11631396 -35.308092 -17.792868 0 1679400 -17.793532 -17.793532 1.535123 -5.0220598 0.96852738 8.6589013 -17.793532 0 1679500 -17.793857 -17.793857 -0.071428088 0.9685882 -0.45751973 -0.72535274 -17.793857 0 1679600 -17.793863 -17.793863 -0.010718745 -0.029079142 -0.093891587 0.090814493 -17.793863 0 1679700 -17.793863 -17.793863 0.18065121 0.19016238 0.37630839 -0.024517132 -17.793863 0 1679800 -17.793864 -17.793864 0.00040517894 0.0021681341 0.00088630508 -0.0018389024 -17.793864 0 1679900 -17.793864 -17.793864 0.0031399398 0.0042649238 0.0022643158 0.0028905797 -17.793864 0 1680000 -17.793864 -17.793864 6.1996041e-06 5.9617708e-06 2.0289215e-06 1.060812e-05 -17.793864 0 1680098 -17.793864 -17.793864 1.8672211e-09 3.0346366e-09 2.1251904e-09 4.4183641e-10 -17.793864 0 Loop time of 2.11919 on 1 procs for 706 steps with 116 atoms 67.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7928675669 -17.7938640524 -17.7938640524 Force two-norm initial, final = 0.15313 4.43868e-10 Force max component initial, final = 0.150415 9.30263e-11 Final line search alpha, max atom move = 0.5 4.65131e-11 Iterations, force evaluations = 706 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9762 | 1.9762 | 1.9762 | 0.0 | 93.25 Neigh | 0.041567 | 0.041567 | 0.041567 | 0.0 | 1.96 Comm | 0.018475 | 0.018475 | 0.018475 | 0.0 | 0.87 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00069046 | 0.00069046 | 0.00069046 | 0.0 | 0.03 Other | | 0.08215 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15630 ave 15630 max 15630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15630 Ave neighs/atom = 134.741 Neighbor list builds = 60 Dangerous builds = 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 : 1680098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680098 -17.80416 -17.80416 -13.171785 0.82809791 0.21949046 -40.562943 -17.80416 0 1680100 -17.804219 -17.804219 -3.5979084 -4.6073366 -4.7309612 -1.4554274 -17.804219 0 1680200 -17.805482 -17.805482 1.2687315 1.4166722 0.52103219 1.8684902 -17.805482 0 1680300 -17.805487 -17.805487 -0.18836822 -0.070104656 -0.38875403 -0.10624598 -17.805487 0 1680400 -17.805488 -17.805488 -0.23698768 -0.22447531 -0.24887082 -0.23761692 -17.805488 0 1680500 -17.805489 -17.805489 -0.006121055 -0.010565471 0.0034718877 -0.011269581 -17.805489 0 1680600 -17.805489 -17.805489 -0.00012742315 -0.0012054637 0.0020031019 -0.0011799077 -17.805489 0 1680700 -17.805489 -17.805489 0.0015031377 0.0039408384 -0.00026191608 0.0008304906 -17.805489 0 1680800 -17.805489 -17.805489 9.7810185e-05 8.7791134e-05 0.00012993525 7.5704167e-05 -17.805489 0 1680819 -17.805489 -17.805489 -3.0964706e-06 4.8744071e-07 -2.6104181e-06 -7.1664343e-06 -17.805489 0 Loop time of 1.988 on 1 procs for 721 steps with 116 atoms 68.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8041602393 -17.8054889348 -17.8054889348 Force two-norm initial, final = 0.175424 2.14504e-07 Force max component initial, final = 0.172717 4.69193e-08 Final line search alpha, max atom move = 0.5 2.34597e-08 Iterations, force evaluations = 721 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8574 | 1.8574 | 1.8574 | 0.0 | 93.43 Neigh | 0.044452 | 0.044452 | 0.044452 | 0.0 | 2.24 Comm | 0.018105 | 0.018105 | 0.018105 | 0.0 | 0.91 Output | 0.00013757 | 0.00013757 | 0.00013757 | 0.0 | 0.01 Modify | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.03 Other | | 0.06719 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15623 ave 15623 max 15623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15623 Ave neighs/atom = 134.681 Neighbor list builds = 72 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1680819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680819 -17.81726 -17.81726 -15.446337 -1.3731595 0.58164067 -45.547494 -17.81726 0 1680900 -17.818879 -17.818879 0.27892373 -0.79547572 2.4352705 -0.80302354 -17.818879 0 1681000 -17.818912 -17.818912 -0.21763048 -0.1825255 0.25296752 -0.72333347 -17.818912 0 1681100 -17.818913 -17.818913 0.014723135 -0.094250256 -0.039417451 0.17783711 -17.818913 0 1681200 -17.818913 -17.818913 0.0044044798 0.016106324 -0.019071668 0.016178783 -17.818913 0 1681300 -17.818913 -17.818913 -0.0026585754 0.019473767 -0.010745882 -0.016703611 -17.818913 0 1681400 -17.818913 -17.818913 0.0011834638 0.0053898074 -0.017480356 0.01564094 -17.818913 0 1681500 -17.818913 -17.818913 0.00031588655 0.0079014072 0.0049389668 -0.011892714 -17.818913 0 1681600 -17.818913 -17.818913 0.00055012214 0.0010900287 0.00093117034 -0.00037083267 -17.818913 0 1681700 -17.818913 -17.818913 -0.00036302987 -0.0004957171 -0.00042291596 -0.00017045654 -17.818913 0 1681719 -17.818913 -17.818913 1.216853e-05 1.9602333e-05 1.9822057e-05 -2.9187984e-06 -17.818913 0 Loop time of 3.40711 on 1 procs for 900 steps with 116 atoms 52.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8172602206 -17.8189128101 -17.8189128101 Force two-norm initial, final = 0.196895 2.02635e-07 Force max component initial, final = 0.193828 8.43032e-08 Final line search alpha, max atom move = 1 8.43032e-08 Iterations, force evaluations = 900 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1532 | 3.1532 | 3.1532 | 0.0 | 92.55 Neigh | 0.02803 | 0.02803 | 0.02803 | 0.0 | 0.82 Comm | 0.070284 | 0.070284 | 0.070284 | 0.0 | 2.06 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.01 Modify | 0.0008955 | 0.0008955 | 0.0008955 | 0.0 | 0.03 Other | | 0.1545 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1681719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681719 -17.831969 -17.831969 -15.555994 -0.88458112 1.2412783 -47.024679 -17.831969 0 1681800 -17.833768 -17.833768 -0.54838808 -2.3708283 0.92005176 -0.19438767 -17.833768 0 1681900 -17.833798 -17.833798 0.4346116 0.17439312 0.41632215 0.71311954 -17.833798 0 1682000 -17.833799 -17.833799 0.08579865 -0.073607257 0.10521826 0.22578495 -17.833799 0 1682100 -17.833803 -17.833803 -0.018923438 -0.17855999 0.24009385 -0.11830418 -17.833803 0 1682200 -17.833803 -17.833803 0.011885334 -0.033805788 0.019121793 0.050339996 -17.833803 0 1682300 -17.833803 -17.833803 0.0048214791 -0.010936656 0.012013739 0.013387354 -17.833803 0 1682400 -17.833803 -17.833803 0.0010754996 -0.0021005775 0.0018183908 0.0035086855 -17.833803 0 1682500 -17.833803 -17.833803 0.006871445 0.0079825279 0.0079189971 0.0047128098 -17.833803 0 1682600 -17.833803 -17.833803 0.0044746183 0.0042369284 0.0042718232 0.0049151032 -17.833803 0 1682700 -17.833803 -17.833803 0.001944688 0.0013291317 0.0013059284 0.003199004 -17.833803 0 1682800 -17.833803 -17.833803 0.0022592181 0.0037523041 0.0005943269 0.0024310234 -17.833803 0 1682810 -17.833803 -17.833803 0.0011938544 0.00067781461 0.0021731023 0.00073064626 -17.833803 0 Loop time of 3.41735 on 1 procs for 1091 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 = -17.8319691341 -17.8338029231 -17.8338029231 Force two-norm initial, final = 0.203365 1.04569e-05 Force max component initial, final = 0.199986 9.23646e-06 Final line search alpha, max atom move = 1 9.23646e-06 Iterations, force evaluations = 1091 2179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2373 | 3.2373 | 3.2373 | 0.0 | 94.73 Neigh | 0.038848 | 0.038848 | 0.038848 | 0.0 | 1.14 Comm | 0.026836 | 0.026836 | 0.026836 | 0.0 | 0.79 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.01 Modify | 0.0011635 | 0.0011635 | 0.0011635 | 0.0 | 0.03 Other | | 0.113 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1682810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682810 -17.847448 -17.847448 -16.423282 -3.5225394 1.9707461 -47.718053 -17.847448 0 1682900 -17.849359 -17.849359 0.93252331 0.45929701 1.1392306 1.1990423 -17.849359 0 1683000 -17.849377 -17.849377 0.040383603 0.12852703 0.014683033 -0.022059252 -17.849377 0 1683100 -17.849377 -17.849377 -0.0028813833 -0.059523885 -0.077675261 0.128555 -17.849377 0 1683200 -17.849377 -17.849377 -0.00726855 0.0079350707 0.046201439 -0.07594216 -17.849377 0 1683300 -17.849377 -17.849377 -6.4809993e-05 0.0025965649 0.0028057328 -0.0055967277 -17.849377 0 1683400 -17.849377 -17.849377 -0.00021203438 0.00074305558 0.0003390617 -0.0017182204 -17.849377 0 1683500 -17.849377 -17.849377 -6.025785e-05 0.00096451567 0.00058235174 -0.001727641 -17.849377 0 1683600 -17.849377 -17.849377 -0.00057105749 0.000466943 -0.0015612108 -0.00061890471 -17.849377 0 1683700 -17.849377 -17.849377 0.00012423016 0.00015139135 9.5533131e-05 0.000125766 -17.849377 0 1683800 -17.849377 -17.849377 -1.1935095e-06 -1.1476487e-05 8.6964156e-06 -8.0045721e-07 -17.849377 0 1683815 -17.849377 -17.849377 -1.2243765e-06 4.6693336e-07 -1.8081883e-06 -2.3318746e-06 -17.849377 0 Loop time of 2.88592 on 1 procs for 1005 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 = -17.8474476778 -17.8493773113 -17.8493773113 Force two-norm initial, final = 0.206964 1.55411e-08 Force max component initial, final = 0.202808 9.91164e-09 Final line search alpha, max atom move = 1 9.91164e-09 Iterations, force evaluations = 1005 2005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7473 | 2.7473 | 2.7473 | 0.0 | 95.20 Neigh | 0.022902 | 0.022902 | 0.022902 | 0.0 | 0.79 Comm | 0.039411 | 0.039411 | 0.039411 | 0.0 | 1.37 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.01 Modify | 0.001008 | 0.001008 | 0.001008 | 0.0 | 0.03 Other | | 0.07506 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1683815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683815 -17.862751 -17.862751 -15.903936 -5.7809166 3.3659871 -45.296879 -17.862751 0 1683900 -17.864469 -17.864469 0.61451536 0.60441441 0.67922861 0.55990307 -17.864469 0 1684000 -17.864517 -17.864517 -0.13146519 -0.15745841 -0.37423324 0.13729607 -17.864517 0 1684100 -17.864517 -17.864517 -0.057140983 -0.046110458 -0.078362378 -0.046950111 -17.864517 0 1684200 -17.864517 -17.864517 -0.00097662472 -8.0349086e-05 -0.0024145752 -0.00043494991 -17.864517 0 1684300 -17.864517 -17.864517 -0.0043967772 -0.0058752903 -0.0049264109 -0.0023886303 -17.864517 0 1684355 -17.864517 -17.864517 -1.3837091e-05 -6.8169888e-06 -5.4492682e-06 -2.9245016e-05 -17.864517 0 Loop time of 2.06805 on 1 procs for 540 steps with 116 atoms 54.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8627509727 -17.8645170353 -17.8645170353 Force two-norm initial, final = 0.197838 1.35308e-07 Force max component initial, final = 0.192397 1.24231e-07 Final line search alpha, max atom move = 1 1.24231e-07 Iterations, force evaluations = 540 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9157 | 1.9157 | 1.9157 | 0.0 | 92.64 Neigh | 0.034524 | 0.034524 | 0.034524 | 0.0 | 1.67 Comm | 0.015105 | 0.015105 | 0.015105 | 0.0 | 0.73 Output | 9.3699e-05 | 9.3699e-05 | 9.3699e-05 | 0.0 | 0.00 Modify | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.03 Other | | 0.102 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1684355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684355 -17.876319 -17.876319 -13.890744 -8.2550096 5.3489817 -38.766203 -17.876319 0 1684400 -17.877611 -17.877611 0.0096725593 -1.7362502 -1.53357 3.2988379 -17.877611 0 1684500 -17.877683 -17.877683 0.2204542 -0.46094271 1.0601113 0.06219399 -17.877683 0 1684600 -17.877686 -17.877686 0.27851544 0.34447052 -0.01544974 0.50652554 -17.877686 0 1684700 -17.877686 -17.877686 -0.068214114 0.013950396 -0.080276838 -0.1383159 -17.877686 0 1684800 -17.877686 -17.877686 0.0020888792 -0.0016421528 0.0097459929 -0.0018372025 -17.877686 0 1684900 -17.877686 -17.877686 -0.0068733513 -0.013711675 -0.0051338365 -0.0017745426 -17.877686 0 1685000 -17.877686 -17.877686 0.006014877 0.0032419958 0.0084925413 0.0063100938 -17.877686 0 1685070 -17.877686 -17.877686 -0.00030391344 0.00038489497 -0.0010098296 -0.00028680566 -17.877686 0 Loop time of 2.26575 on 1 procs for 715 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 = -17.8763193518 -17.8776859545 -17.8776859545 Force two-norm initial, final = 0.172693 4.92945e-06 Force max component initial, final = 0.164564 4.28411e-06 Final line search alpha, max atom move = 1 4.28411e-06 Iterations, force evaluations = 715 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.137 | 2.137 | 2.137 | 0.0 | 94.32 Neigh | 0.022678 | 0.022678 | 0.022678 | 0.0 | 1.00 Comm | 0.050693 | 0.050693 | 0.050693 | 0.0 | 2.24 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.01 Modify | 0.00072861 | 0.00072861 | 0.00072861 | 0.0 | 0.03 Other | | 0.05448 | | | 2.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 57 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 : 1685070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685070 -17.886422 -17.886422 -10.55843 -10.819477 7.1165148 -27.972328 -17.886422 0 1685100 -17.887033 -17.887033 0.38569568 0.71013629 0.35636446 0.09058629 -17.887033 0 1685200 -17.887089 -17.887089 0.27700984 0.041168045 0.067567721 0.72229375 -17.887089 0 1685300 -17.887091 -17.887091 0.097208994 0.23779211 0.14279504 -0.088960175 -17.887091 0 1685400 -17.887091 -17.887091 -0.29485427 -0.46973469 -0.30541733 -0.10941079 -17.887091 0 1685500 -17.887093 -17.887093 -0.011288334 -7.8147823e-05 -0.013093228 -0.020693627 -17.887093 0 1685600 -17.887093 -17.887093 -0.0030062324 -0.0025893053 0.00028086677 -0.0067102587 -17.887093 0 1685639 -17.887093 -17.887093 3.2082546e-05 5.5304525e-05 -7.1710554e-05 0.00011265367 -17.887093 0 Loop time of 2.44927 on 1 procs for 569 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 = -17.8864222339 -17.8870928474 -17.8870928474 Force two-norm initial, final = 0.132818 1.29505e-06 Force max component initial, final = 0.118684 4.78023e-07 Final line search alpha, max atom move = 1 4.78023e-07 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2754 | 2.2754 | 2.2754 | 0.0 | 92.90 Neigh | 0.019879 | 0.019879 | 0.019879 | 0.0 | 0.81 Comm | 0.047741 | 0.047741 | 0.047741 | 0.0 | 1.95 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 0.00060987 | 0.00060987 | 0.00060987 | 0.0 | 0.02 Other | | 0.1056 | | | 4.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1685639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685639 -17.891375 -17.891375 -5.3514356 -12.180019 9.6263899 -13.500678 -17.891375 0 1685700 -17.89153 -17.89153 0.20776464 -0.7427581 0.73450306 0.63154896 -17.89153 0 1685800 -17.891535 -17.891535 0.15491906 0.034807065 0.072878256 0.35707186 -17.891535 0 1685900 -17.891536 -17.891536 -0.014037646 0.039408239 -0.023334385 -0.058186791 -17.891536 0 1686000 -17.891536 -17.891536 0.0064146704 -0.0013876546 0.018208749 0.0024229168 -17.891536 0 1686100 -17.891536 -17.891536 0.0073391294 -0.0038713438 0.0076017919 0.01828694 -17.891536 0 1686200 -17.891536 -17.891536 -0.011386922 -0.0083790275 0.0018035602 -0.027585298 -17.891536 0 1686300 -17.891536 -17.891536 -0.00077035933 -6.7183404e-05 -0.0036057827 0.0013618881 -17.891536 0 1686312 -17.891536 -17.891536 0.001015091 0.00078638036 0.0014566223 0.00080227031 -17.891536 0 Loop time of 2.45422 on 1 procs for 673 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 = -17.8913745983 -17.8915358796 -17.8915358796 Force two-norm initial, final = 0.087992 7.95611e-06 Force max component initial, final = 0.0572633 6.17575e-06 Final line search alpha, max atom move = 1 6.17575e-06 Iterations, force evaluations = 673 1345 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3308 | 2.3308 | 2.3308 | 0.0 | 94.97 Neigh | 0.02503 | 0.02503 | 0.02503 | 0.0 | 1.02 Comm | 0.02887 | 0.02887 | 0.02887 | 0.0 | 1.18 Output | 0.00012612 | 0.00012612 | 0.00012612 | 0.0 | 0.01 Modify | 0.00067186 | 0.00067186 | 0.00067186 | 0.0 | 0.03 Other | | 0.06875 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1686312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686312 -17.891136 -17.891136 0.46107185 -12.090095 12.224081 1.2492289 -17.891136 0 1686400 -17.891151 -17.891151 -0.0098295231 -0.0063331224 -0.005646839 -0.017508608 -17.891151 0 1686500 -17.891151 -17.891151 0.00016586115 0.00016921787 0.00019187625 0.00013648934 -17.891151 0 1686511 -17.891151 -17.891151 5.0960983e-05 1.182042e-05 2.6126936e-05 0.00011493559 -17.891151 0 Loop time of 0.576913 on 1 procs for 199 steps with 116 atoms 63.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8911358079 -17.8911508514 -17.8911508514 Force two-norm initial, final = 0.0731126 8.14516e-07 Force max component initial, final = 0.0518405 4.87422e-07 Final line search alpha, max atom move = 1 4.87422e-07 Iterations, force evaluations = 199 397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54625 | 0.54625 | 0.54625 | 0.0 | 94.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043201 | 0.0043201 | 0.0043201 | 0.0 | 0.75 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.01 Modify | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.03 Other | | 0.02612 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686511 -17.891984 -17.891984 -0.96071154 -0.1726761 -0.13689002 -2.5725685 -17.891984 0 1686600 -17.891989 -17.891989 0.010171307 0.013295121 -0.020505167 0.037723966 -17.891989 0 1686700 -17.891989 -17.891989 0.0020653074 0.010613924 0.0010223946 -0.005440396 -17.891989 0 1686800 -17.891989 -17.891989 0.00041238957 -0.00024231871 0.00042288493 0.0010566025 -17.891989 0 1686816 -17.891989 -17.891989 0.00013616401 8.541063e-05 0.00015043596 0.00017264543 -17.891989 0 Loop time of 0.968461 on 1 procs for 305 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 = -17.8919835223 -17.8919888655 -17.8919888655 Force two-norm initial, final = 0.0111612 1.06908e-06 Force max component initial, final = 0.01091 7.3218e-07 Final line search alpha, max atom move = 1 7.3218e-07 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9353 | 0.9353 | 0.9353 | 0.0 | 96.58 Neigh | 0.0019813 | 0.0019813 | 0.0019813 | 0.0 | 0.20 Comm | 0.0072043 | 0.0072043 | 0.0072043 | 0.0 | 0.74 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.03 Other | | 0.02361 | | | 2.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686816 -17.888078 -17.888078 4.9460645 -10.363532 13.02649 12.175235 -17.888078 0 1686900 -17.888202 -17.888202 -0.018762279 0.042181751 0.076137358 -0.17460595 -17.888202 0 1687000 -17.888202 -17.888202 -0.0028261349 -0.005389353 0.0013218125 -0.0044108642 -17.888202 0 1687100 -17.888202 -17.888202 -0.013458662 -0.0058442615 -0.030490051 -0.0040416723 -17.888202 0 1687200 -17.888202 -17.888202 -5.9924204e-05 3.2766039e-05 -0.00023829983 2.5761177e-05 -17.888202 0 1687300 -17.888202 -17.888202 8.0251377e-05 6.2609251e-05 6.5795522e-05 0.00011234936 -17.888202 0 1687400 -17.888202 -17.888202 2.3109888e-06 -1.4882951e-05 3.2624002e-05 -1.0808084e-05 -17.888202 0 1687500 -17.888202 -17.888202 -3.9549456e-06 -4.7397155e-06 -1.8622348e-06 -5.2628865e-06 -17.888202 0 1687510 -17.888202 -17.888202 -7.1766471e-07 2.0592437e-07 -4.4667204e-07 -1.9122465e-06 -17.888202 0 Loop time of 2.19276 on 1 procs for 694 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 = -17.8880775477 -17.8882024975 -17.8882024975 Force two-norm initial, final = 0.0880567 8.47999e-09 Force max component initial, final = 0.0552426 8.10919e-09 Final line search alpha, max atom move = 1 8.10919e-09 Iterations, force evaluations = 694 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.095 | 2.095 | 2.095 | 0.0 | 95.54 Neigh | 0.0081763 | 0.0081763 | 0.0081763 | 0.0 | 0.37 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 0.84 Output | 0.00015855 | 0.00015855 | 0.00015855 | 0.0 | 0.01 Modify | 0.00074768 | 0.00074768 | 0.00074768 | 0.0 | 0.03 Other | | 0.07015 | | | 3.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1687510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687510 -17.882164 -17.882164 7.0823705 -9.7965583 12.44002 18.60365 -17.882164 0 1687600 -17.882415 -17.882415 0.10208468 0.27157535 -0.21300988 0.24768857 -17.882415 0 1687700 -17.882431 -17.882431 0.037138657 0.0070441135 0.077226015 0.027145843 -17.882431 0 1687800 -17.882431 -17.882431 0.023601668 0.038719928 -0.0065668551 0.038651933 -17.882431 0 1687900 -17.882431 -17.882431 -0.0019987796 -0.0023277778 -0.0028672137 -0.00080134716 -17.882431 0 1688000 -17.882431 -17.882431 -0.00044322385 0.00010896238 -0.00083414718 -0.00060448675 -17.882431 0 1688087 -17.882431 -17.882431 0.0013341422 0.00090457315 0.0017568089 0.0013410447 -17.882431 0 Loop time of 1.61608 on 1 procs for 577 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 = -17.8821642647 -17.8824309769 -17.8824309769 Force two-norm initial, final = 0.104779 1.02151e-05 Force max component initial, final = 0.0789048 7.4515e-06 Final line search alpha, max atom move = 1 7.4515e-06 Iterations, force evaluations = 577 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5206 | 1.5206 | 1.5206 | 0.0 | 94.09 Neigh | 0.028775 | 0.028775 | 0.028775 | 0.0 | 1.78 Comm | 0.01574 | 0.01574 | 0.01574 | 0.0 | 0.97 Output | 0.00010037 | 0.00010037 | 0.00010037 | 0.0 | 0.01 Modify | 0.00063992 | 0.00063992 | 0.00063992 | 0.0 | 0.04 Other | | 0.05019 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1688087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688087 -17.87577 -17.87577 7.8493934 -7.977546 10.951107 20.574619 -17.87577 0 1688100 -17.876024 -17.876024 -0.57326447 -0.19697067 0.092598368 -1.6154211 -17.876024 0 1688200 -17.87608 -17.87608 -0.21232769 -0.22766753 -0.13608842 -0.27322712 -17.87608 0 1688300 -17.876082 -17.876082 -0.077509053 -0.24448999 0.050883922 -0.038921093 -17.876082 0 1688400 -17.876083 -17.876083 0.0038195558 0.12016481 -0.12989557 0.021189429 -17.876083 0 1688500 -17.876085 -17.876085 -0.11196682 -0.12441529 -0.26637361 0.054888451 -17.876085 0 1688600 -17.876085 -17.876085 -0.086866445 -0.13518897 -0.094842831 -0.030567538 -17.876085 0 1688700 -17.876085 -17.876085 -0.051720071 -0.077810296 -0.039661271 -0.037688648 -17.876085 0 1688800 -17.876085 -17.876085 -0.004126758 -0.037245363 0.01312349 0.0117416 -17.876085 0 1688900 -17.876085 -17.876085 -0.002204886 -0.0065346423 0.0033106416 -0.0033906573 -17.876085 0 1689000 -17.876085 -17.876085 0.0025892533 0.0020219883 0.0032947867 0.0024509849 -17.876085 0 1689100 -17.876085 -17.876085 -0.0023126757 -0.0031819424 -0.0038728931 0.00011680839 -17.876085 0 1689200 -17.876085 -17.876085 -0.00024226693 -3.0173224e-05 -0.00043335397 -0.0002632736 -17.876085 0 1689277 -17.876085 -17.876085 7.3559012e-05 -1.972033e-06 0.00016304432 5.9604746e-05 -17.876085 0 Loop time of 4.03906 on 1 procs for 1190 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 = -17.8757700342 -17.8760853262 -17.8760853262 Force two-norm initial, final = 0.105896 8.26179e-07 Force max component initial, final = 0.0872815 6.91742e-07 Final line search alpha, max atom move = 1 6.91742e-07 Iterations, force evaluations = 1190 2378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8423 | 3.8423 | 3.8423 | 0.0 | 95.13 Neigh | 0.016706 | 0.016706 | 0.016706 | 0.0 | 0.41 Comm | 0.032016 | 0.032016 | 0.032016 | 0.0 | 0.79 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.01 Modify | 0.0013256 | 0.0013256 | 0.0013256 | 0.0 | 0.03 Other | | 0.1465 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 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 : 1689277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689277 -17.869885 -17.869885 7.333485 -6.1749321 8.9676411 19.207746 -17.869885 0 1689300 -17.870122 -17.870122 3.3417957 -0.94231731 6.5734254 4.3942791 -17.870122 0 1689400 -17.870149 -17.870149 0.095756075 0.49451294 -0.093502643 -0.11374207 -17.870149 0 1689500 -17.870153 -17.870153 0.03826085 0.10867813 -0.28240425 0.28850867 -17.870153 0 1689600 -17.870155 -17.870155 0.0070806835 0.078889098 -0.24837948 0.19073243 -17.870155 0 1689700 -17.870156 -17.870156 -0.012172311 -0.034061876 0.013327128 -0.015782183 -17.870156 0 1689800 -17.870156 -17.870156 0.010118402 0.0068741378 -0.0068736948 0.030354764 -17.870156 0 1689900 -17.870156 -17.870156 -0.013624834 0.033166641 -0.059015588 -0.015025554 -17.870156 0 1690000 -17.870156 -17.870156 -0.020755643 -0.016320478 -0.041065389 -0.0048810616 -17.870156 0 1690100 -17.870156 -17.870156 -0.0029462447 -0.0055944547 -0.015704397 0.012460117 -17.870156 0 1690200 -17.870156 -17.870156 -0.0072196291 -0.013588973 -0.011360667 0.0032907522 -17.870156 0 1690300 -17.870156 -17.870156 -0.0029826745 -0.001520853 -0.0006286431 -0.0067985275 -17.870156 0 1690400 -17.870156 -17.870156 -0.0001575005 0.00047949382 0.0008692913 -0.0018212866 -17.870156 0 1690461 -17.870156 -17.870156 0.00025665482 -9.7533768e-05 6.2724555e-06 0.00086122577 -17.870156 0 Loop time of 3.86048 on 1 procs for 1184 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.869885123 -17.870155981 -17.870155981 Force two-norm initial, final = 0.0950133 4.03584e-06 Force max component initial, final = 0.0815009 3.65413e-06 Final line search alpha, max atom move = 1 3.65413e-06 Iterations, force evaluations = 1184 2367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6737 | 3.6737 | 3.6737 | 0.0 | 95.16 Neigh | 0.013498 | 0.013498 | 0.013498 | 0.0 | 0.35 Comm | 0.05679 | 0.05679 | 0.05679 | 0.0 | 1.47 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.01 Modify | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 0.03 Other | | 0.1149 | | | 2.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690461 -17.86507 -17.86507 7.1510088 -4.4602963 6.7975042 19.115818 -17.86507 0 1690500 -17.865265 -17.865265 0.24490528 0.30322608 0.29507643 0.13641335 -17.865265 0 1690600 -17.865278 -17.865278 0.0063360198 0.18548105 -0.0053817484 -0.16109124 -17.865278 0 1690700 -17.865279 -17.865279 0.021088758 -0.17285157 0.016178932 0.21993891 -17.865279 0 1690800 -17.865279 -17.865279 -0.05493547 -0.064964984 -0.11692625 0.017084823 -17.865279 0 1690900 -17.86528 -17.86528 -0.011187136 -0.016559188 -0.039365093 0.022362873 -17.86528 0 1691000 -17.865281 -17.865281 0.0029989489 -0.00038777917 0.0064739669 0.002910659 -17.865281 0 1691100 -17.865281 -17.865281 -8.1386867e-05 -0.00022451313 0.00013820714 -0.00015785461 -17.865281 0 1691124 -17.865281 -17.865281 0.00027762068 0.00022423735 0.00031286968 0.00029575499 -17.865281 0 Loop time of 2.11852 on 1 procs for 663 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8650697268 -17.8652805016 -17.8652805016 Force two-norm initial, final = 0.0891454 2.07148e-06 Force max component initial, final = 0.081128 1.32807e-06 Final line search alpha, max atom move = 1 1.32807e-06 Iterations, force evaluations = 663 1325 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0391 | 2.0391 | 2.0391 | 0.0 | 96.25 Neigh | 0.010402 | 0.010402 | 0.010402 | 0.0 | 0.49 Comm | 0.01625 | 0.01625 | 0.01625 | 0.0 | 0.77 Output | 0.00012851 | 0.00012851 | 0.00012851 | 0.0 | 0.01 Modify | 0.00070024 | 0.00070024 | 0.00070024 | 0.0 | 0.03 Other | | 0.05191 | | | 2.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 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 : 1691124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691124 -17.861658 -17.861658 4.2611733 -2.8876529 4.5794305 11.091742 -17.861658 0 1691200 -17.861748 -17.861748 -0.51793462 -0.65802548 0.12520628 -1.0209847 -17.861748 0 1691300 -17.861749 -17.861749 0.0042024062 0.021622464 0.03047352 -0.039488765 -17.861749 0 1691400 -17.861749 -17.861749 -0.0011096377 0.0056877761 0.01064493 -0.019661619 -17.861749 0 1691500 -17.861749 -17.861749 0.00061961435 0.00047437224 0.0017688404 -0.00038436965 -17.861749 0 1691600 -17.861749 -17.861749 0.00067434039 0.0007446726 0.00097396529 0.00030438328 -17.861749 0 1691700 -17.861749 -17.861749 5.9241549e-06 5.1269769e-06 1.2545521e-06 1.1390936e-05 -17.861749 0 1691800 -17.861749 -17.861749 2.9257248e-06 1.7861031e-06 2.3110733e-06 4.679998e-06 -17.861749 0 1691801 -17.861749 -17.861749 -2.825436e-07 -1.0709705e-06 -2.561569e-07 4.7949664e-07 -17.861749 0 Loop time of 1.94456 on 1 procs for 677 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 = -17.8616579974 -17.8617486385 -17.8617486385 Force two-norm initial, final = 0.0531621 5.54944e-09 Force max component initial, final = 0.0470835 4.54695e-09 Final line search alpha, max atom move = 1 4.54695e-09 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8231 | 1.8231 | 1.8231 | 0.0 | 93.75 Neigh | 0.0045955 | 0.0045955 | 0.0045955 | 0.0 | 0.24 Comm | 0.017477 | 0.017477 | 0.017477 | 0.0 | 0.90 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.04 Other | | 0.09853 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1691801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691801 -17.859777 -17.859777 1.5435288 -2.638162 1.5665603 5.7021883 -17.859777 0 1691900 -17.859801 -17.859801 -0.027291041 -0.029443403 -0.03484694 -0.01758278 -17.859801 0 1692000 -17.859801 -17.859801 -0.0012577388 0.006738261 0.010772641 -0.021284119 -17.859801 0 1692100 -17.859801 -17.859801 0.021182019 0.029297417 0.0020741717 0.032174468 -17.859801 0 1692200 -17.859801 -17.859801 -0.0060889496 -0.0092073646 -0.0034686747 -0.0055908096 -17.859801 0 1692300 -17.859801 -17.859801 -1.4275261e-05 -0.00019115263 0.0004489882 -0.00030066135 -17.859801 0 1692353 -17.859801 -17.859801 0.00013997503 0.00016779977 5.1227547e-05 0.00020089777 -17.859801 0 Loop time of 1.58984 on 1 procs for 552 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 = -17.8597766161 -17.8598006933 -17.8598006933 Force two-norm initial, final = 0.0278696 1.21751e-06 Force max component initial, final = 0.0242084 8.52876e-07 Final line search alpha, max atom move = 1 8.52876e-07 Iterations, force evaluations = 552 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4905 | 1.4905 | 1.4905 | 0.0 | 93.75 Neigh | 0.0038729 | 0.0038729 | 0.0038729 | 0.0 | 0.24 Comm | 0.014777 | 0.014777 | 0.014777 | 0.0 | 0.93 Output | 0.000108 | 0.000108 | 0.000108 | 0.0 | 0.01 Modify | 0.00062227 | 0.00062227 | 0.00062227 | 0.0 | 0.04 Other | | 0.07996 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1692353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692353 -17.859453 -17.859453 0.29846918 -0.10776993 0.31360852 0.68956896 -17.859453 0 1692400 -17.859453 -17.859453 -0.0034608205 -0.010520886 -0.0035265616 0.0036649856 -17.859453 0 1692500 -17.859453 -17.859453 -0.0034773219 0.002281656 -0.0026346771 -0.010078945 -17.859453 0 1692600 -17.859453 -17.859453 0.0019632696 -0.00014974117 0.0028246754 0.0032148745 -17.859453 0 1692666 -17.859453 -17.859453 -0.001052888 -0.00052571225 -0.0012241779 -0.0014087739 -17.859453 0 Loop time of 0.998443 on 1 procs for 313 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 = -17.8594529092 -17.8594532145 -17.8594532145 Force two-norm initial, final = 0.00328534 8.95988e-06 Force max component initial, final = 0.00292768 5.98119e-06 Final line search alpha, max atom move = 1 5.98119e-06 Iterations, force evaluations = 313 625 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94633 | 0.94633 | 0.94633 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081825 | 0.0081825 | 0.0081825 | 0.0 | 0.82 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.04 Other | | 0.04353 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1692666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692666 -17.860676 -17.860676 -1.2787519 1.8089972 -1.2862072 -4.3590457 -17.860676 0 1692700 -17.86069 -17.86069 0.1710812 0.30740381 -0.051226517 0.2570663 -17.86069 0 1692800 -17.860691 -17.860691 -0.030640356 -0.090439966 0.088246459 -0.08972756 -17.860691 0 1692900 -17.860692 -17.860692 -0.073140869 -0.017642746 -0.023343277 -0.17843658 -17.860692 0 1693000 -17.860692 -17.860692 -0.00075489147 -0.0076001704 -0.019987415 0.025322911 -17.860692 0 1693100 -17.860692 -17.860692 -0.0024374721 -0.0031370408 -0.0030759525 -0.001099423 -17.860692 0 1693200 -17.860692 -17.860692 -6.4186268e-05 -4.5626705e-05 -4.8523085e-05 -9.8409014e-05 -17.860692 0 1693300 -17.860692 -17.860692 -4.0980225e-05 -9.9605336e-06 -1.9944565e-05 -9.3035576e-05 -17.860692 0 1693338 -17.860692 -17.860692 2.3714745e-05 5.2632484e-05 4.6662186e-05 -2.8150433e-05 -17.860692 0 Loop time of 2.24113 on 1 procs for 672 steps with 116 atoms 62.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8606762086 -17.8606918174 -17.8606918174 Force two-norm initial, final = 0.0210819 3.23088e-07 Force max component initial, final = 0.0185072 2.23447e-07 Final line search alpha, max atom move = 1 2.23447e-07 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1157 | 2.1157 | 2.1157 | 0.0 | 94.40 Neigh | 0.0026932 | 0.0026932 | 0.0026932 | 0.0 | 0.12 Comm | 0.016762 | 0.016762 | 0.016762 | 0.0 | 0.75 Output | 0.00013328 | 0.00013328 | 0.00013328 | 0.0 | 0.01 Modify | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.03 Other | | 0.1052 | | | 4.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 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 : 1693338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693338 -17.863483 -17.863483 -2.7736164 3.6770033 -2.9026208 -9.0952317 -17.863483 0 1693400 -17.863545 -17.863545 -0.12208854 -0.1054322 -0.28734368 0.026510253 -17.863545 0 1693500 -17.863549 -17.863549 -0.061143929 -0.16347865 0.068588739 -0.088541877 -17.863549 0 1693600 -17.86355 -17.86355 -0.020086792 0.023530872 -0.055668599 -0.028122648 -17.86355 0 1693700 -17.86355 -17.86355 0.0060874602 0.010152274 0.0066750666 0.0014350406 -17.86355 0 1693800 -17.86355 -17.86355 0.010747428 0.014939815 0.0066811279 0.010621342 -17.86355 0 1693900 -17.86355 -17.86355 -0.0091716019 0.0043694293 -0.018178682 -0.013705553 -17.86355 0 1694000 -17.86355 -17.86355 -0.0027368374 -0.0060062911 0.0042212996 -0.0064255207 -17.86355 0 1694100 -17.86355 -17.86355 0.0008514474 0.0010785305 0.0012932107 0.00018260106 -17.86355 0 1694200 -17.86355 -17.86355 0.00099821528 0.00075497394 0.0009012328 0.0013384391 -17.86355 0 1694300 -17.86355 -17.86355 0.00010596148 0.00024270582 2.4218071e-05 5.0960559e-05 -17.86355 0 1694395 -17.86355 -17.86355 3.3412069e-09 4.0205806e-08 -6.1630899e-08 3.1448713e-08 -17.86355 0 Loop time of 2.81177 on 1 procs for 1057 steps with 116 atoms 75.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8634833616 -17.8635496483 -17.8635496483 Force two-norm initial, final = 0.0440764 2.3375e-08 Force max component initial, final = 0.0386137 5.07693e-09 Final line search alpha, max atom move = 0.5 2.53847e-09 Iterations, force evaluations = 1057 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6683 | 2.6683 | 2.6683 | 0.0 | 94.90 Neigh | 0.0058863 | 0.0058863 | 0.0058863 | 0.0 | 0.21 Comm | 0.025661 | 0.025661 | 0.025661 | 0.0 | 0.91 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.01 Modify | 0.0010386 | 0.0010386 | 0.0010386 | 0.0 | 0.04 Other | | 0.1107 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 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 : 1694395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694395 -17.867823 -17.867823 -5.2053244 4.7837344 -6.6608459 -13.738862 -17.867823 0 1694400 -17.867905 -17.867905 5.7550487 18.380153 1.0866648 -2.2016714 -17.867905 0 1694500 -17.867972 -17.867972 0.15675621 0.0495964 0.14869613 0.2719761 -17.867972 0 1694600 -17.867973 -17.867973 0.015554166 -0.12529375 0.055230553 0.1167257 -17.867973 0 1694700 -17.867973 -17.867973 0.020019473 0.11759632 0.09625944 -0.15379734 -17.867973 0 1694800 -17.867975 -17.867975 -0.035246338 0.033824512 -0.087495078 -0.052068447 -17.867975 0 1694900 -17.867975 -17.867975 -0.0018077482 0.001119201 -0.0010520007 -0.0054904448 -17.867975 0 1695000 -17.867975 -17.867975 -0.0031496467 -0.00025578445 -0.0025576057 -0.0066355499 -17.867975 0 1695064 -17.867975 -17.867975 -0.00016936961 -0.00017735031 -2.2370617e-05 -0.0003083879 -17.867975 0 Loop time of 1.68659 on 1 procs for 669 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8678228072 -17.8679749413 -17.8679749413 Force two-norm initial, final = 0.0688443 2.47874e-06 Force max component initial, final = 0.0583229 1.30918e-06 Final line search alpha, max atom move = 1 1.30918e-06 Iterations, force evaluations = 669 1337 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.579 | 1.579 | 1.579 | 0.0 | 93.62 Neigh | 0.0092621 | 0.0092621 | 0.0092621 | 0.0 | 0.55 Comm | 0.048323 | 0.048323 | 0.048323 | 0.0 | 2.87 Output | 0.00012684 | 0.00012684 | 0.00012684 | 0.0 | 0.01 Modify | 0.00065064 | 0.00065064 | 0.00065064 | 0.0 | 0.04 Other | | 0.0492 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1695064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695064 -17.873354 -17.873354 -6.46982 5.2951512 -7.6560645 -17.048547 -17.873354 0 1695100 -17.873577 -17.873577 0.22366303 0.30746714 0.063392684 0.30012926 -17.873577 0 1695200 -17.873592 -17.873592 -0.090224234 -0.31513509 -0.15869495 0.20315734 -17.873592 0 1695300 -17.873592 -17.873592 0.017076555 0.032700917 0.017795848 0.00073289994 -17.873592 0 1695400 -17.873592 -17.873592 -0.025719667 -0.056550435 -0.036988373 0.016379808 -17.873592 0 1695500 -17.873592 -17.873592 -0.0089196062 -0.012181613 -0.0052405778 -0.0093366276 -17.873592 0 1695600 -17.873592 -17.873592 0.00032346449 -0.00035881035 0.00045510546 0.00087409835 -17.873592 0 1695700 -17.873592 -17.873592 -3.2482358e-07 -1.2025461e-06 1.1974153e-05 -1.1746077e-05 -17.873592 0 1695787 -17.873592 -17.873592 -4.2550405e-06 -1.0205646e-05 3.642552e-06 -6.2020272e-06 -17.873592 0 Loop time of 1.78888 on 1 procs for 723 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8733543709 -17.8735919139 -17.8735919139 Force two-norm initial, final = 0.0836191 6.52702e-08 Force max component initial, final = 0.0723609 4.33036e-08 Final line search alpha, max atom move = 0.5 2.16518e-08 Iterations, force evaluations = 723 1443 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6475 | 1.6475 | 1.6475 | 0.0 | 92.09 Neigh | 0.0083675 | 0.0083675 | 0.0083675 | 0.0 | 0.47 Comm | 0.017537 | 0.017537 | 0.017537 | 0.0 | 0.98 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.01 Modify | 0.016431 | 0.016431 | 0.016431 | 0.0 | 0.92 Other | | 0.09895 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 1695787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695787 -17.879536 -17.879536 -7.8418314 5.5760851 -9.4214321 -19.680147 -17.879536 0 1695800 -17.879782 -17.879782 -6.194496 -9.8111788 -2.4971091 -6.2752 -17.879782 0 1695900 -17.879841 -17.879841 0.035736699 -0.088290493 0.054795894 0.1407047 -17.879841 0 1696000 -17.879841 -17.879841 -0.085032309 -0.11404559 -0.043945987 -0.097105353 -17.879841 0 1696100 -17.879842 -17.879842 0.029118553 0.027886908 0.12542355 -0.065954803 -17.879842 0 1696200 -17.879842 -17.879842 0.007913984 0.0040509408 0.01711465 0.0025763609 -17.879842 0 1696300 -17.879842 -17.879842 8.8095777e-05 0.00096621509 0.00057895255 -0.0012808803 -17.879842 0 1696400 -17.879842 -17.879842 0.00010990413 0.00015703031 -0.00033754214 0.00051022422 -17.879842 0 1696470 -17.879842 -17.879842 0.00034776196 0.00030668745 0.00077951148 -4.2913042e-05 -17.879842 0 Loop time of 2.18526 on 1 procs for 683 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 = -17.8795359535 -17.8798420379 -17.8798420379 Force two-norm initial, final = 0.0968303 3.70229e-06 Force max component initial, final = 0.0835134 3.30737e-06 Final line search alpha, max atom move = 1 3.30737e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0967 | 2.0967 | 2.0967 | 0.0 | 95.95 Neigh | 0.010858 | 0.010858 | 0.010858 | 0.0 | 0.50 Comm | 0.027226 | 0.027226 | 0.027226 | 0.0 | 1.25 Output | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 0.01 Modify | 0.00065684 | 0.00065684 | 0.00065684 | 0.0 | 0.03 Other | | 0.04974 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 27 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1696470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696470 -17.88555 -17.88555 -6.7411296 8.5190048 -10.971697 -17.770697 -17.88555 0 1696500 -17.885791 -17.885791 -0.22164469 -0.090965533 -0.19867737 -0.37529117 -17.885791 0 1696600 -17.885816 -17.885816 -0.24847727 -0.37123066 -0.0055684614 -0.36863268 -17.885816 0 1696700 -17.885818 -17.885818 0.022789836 0.0024848742 0.080980333 -0.015095699 -17.885818 0 1696800 -17.885818 -17.885818 -0.030468006 0.053217654 0.069010233 -0.21363191 -17.885818 0 1696900 -17.885818 -17.885818 0.030959409 0.026623401 -0.0014890062 0.067743831 -17.885818 0 1697000 -17.885818 -17.885818 0.015225716 0.029773012 0.028670985 -0.012766847 -17.885818 0 1697100 -17.885818 -17.885818 0.0032065668 0.0066739216 0.0029536735 -7.8947567e-06 -17.885818 0 1697200 -17.885818 -17.885818 -0.006438866 -0.0065801033 -0.0072515932 -0.0054849014 -17.885818 0 1697300 -17.885818 -17.885818 0.00034012016 -0.00032951337 0.00018953872 0.0011603351 -17.885818 0 1697393 -17.885818 -17.885818 -0.00025323731 -0.00024198972 -0.0002705433 -0.00024717892 -17.885818 0 Loop time of 2.44234 on 1 procs for 923 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 = -17.885549866 -17.8858182967 -17.8858182967 Force two-norm initial, final = 0.0968195 1.87207e-06 Force max component initial, final = 0.0753924 1.14772e-06 Final line search alpha, max atom move = 1 1.14772e-06 Iterations, force evaluations = 923 1843 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3298 | 2.3298 | 2.3298 | 0.0 | 95.39 Neigh | 0.0094454 | 0.0094454 | 0.0094454 | 0.0 | 0.39 Comm | 0.0217 | 0.0217 | 0.0217 | 0.0 | 0.89 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.01 Modify | 0.00087023 | 0.00087023 | 0.00087023 | 0.0 | 0.04 Other | | 0.08035 | | | 3.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 23 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1697393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697393 -17.889991 -17.889991 -5.2824344 9.2772817 -12.017362 -13.107223 -17.889991 0 1697400 -17.890092 -17.890092 2.9235929 4.5992123 -0.949589 5.1211554 -17.890092 0 1697500 -17.890141 -17.890141 -0.12106327 -0.11809863 0.0061055587 -0.25119674 -17.890141 0 1697600 -17.890142 -17.890142 0.049593293 -0.16119288 0.0016375299 0.30833523 -17.890142 0 1697700 -17.890143 -17.890143 -0.074275997 -0.019938273 -0.047717219 -0.1551725 -17.890143 0 1697800 -17.890143 -17.890143 -0.013405544 -0.015762998 -0.019155665 -0.005297969 -17.890143 0 1697900 -17.890143 -17.890143 -0.0095979394 -0.0029693833 -0.011872026 -0.013952409 -17.890143 0 1698000 -17.890143 -17.890143 -0.00081855302 -0.00093074204 0.0038664933 -0.0053914103 -17.890143 0 1698100 -17.890143 -17.890143 -0.00013560176 -0.0026909367 0.0016411408 0.00064299067 -17.890143 0 1698200 -17.890143 -17.890143 -0.00017640537 -0.00019903593 -4.2174959e-05 -0.00028800524 -17.890143 0 1698258 -17.890143 -17.890143 -6.66565e-06 1.9039822e-06 -3.320028e-05 1.1299348e-05 -17.890143 0 Loop time of 3.22695 on 1 procs for 865 steps with 116 atoms 57.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8899912659 -17.8901431377 -17.8901431377 Force two-norm initial, final = 0.0857761 1.71139e-07 Force max component initial, final = 0.0555962 1.40831e-07 Final line search alpha, max atom move = 1 1.40831e-07 Iterations, force evaluations = 865 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.086 | 3.086 | 3.086 | 0.0 | 95.63 Neigh | 0.0080523 | 0.0080523 | 0.0080523 | 0.0 | 0.25 Comm | 0.021507 | 0.021507 | 0.021507 | 0.0 | 0.67 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.01 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.03 Other | | 0.1103 | | | 3.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 20 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698258 -17.891216 -17.891216 -1.2422136 11.818846 -12.26142 -3.2840666 -17.891216 0 1698300 -17.891238 -17.891238 0.011241033 -0.084118685 0.077701855 0.04013993 -17.891238 0 1698400 -17.891238 -17.891238 0.037598677 0.022054693 0.058803227 0.03193811 -17.891238 0 1698500 -17.891239 -17.891239 -0.020040312 -0.032084018 0.0060158523 -0.034052769 -17.891239 0 1698600 -17.891239 -17.891239 -0.0015696877 -0.00087410719 -0.0058762651 0.0020413093 -17.891239 0 1698700 -17.891239 -17.891239 0.00080695542 0.00060000559 0.00082402516 0.00099683552 -17.891239 0 1698798 -17.891239 -17.891239 -0.00025317071 -0.000658653 0.00048475186 -0.00058561098 -17.891239 0 Loop time of 1.73799 on 1 procs for 540 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 = -17.8912160075 -17.8912385116 -17.8912385116 Force two-norm initial, final = 0.0736071 4.29123e-06 Force max component initial, final = 0.0520005 2.79247e-06 Final line search alpha, max atom move = 1 2.79247e-06 Iterations, force evaluations = 540 1079 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6625 | 1.6625 | 1.6625 | 0.0 | 95.66 Neigh | 0.018606 | 0.018606 | 0.018606 | 0.0 | 1.07 Comm | 0.013048 | 0.013048 | 0.013048 | 0.0 | 0.75 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.01 Modify | 0.00059462 | 0.00059462 | 0.00059462 | 0.0 | 0.03 Other | | 0.04312 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1698798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698798 -17.887545 -17.887545 4.2567997 12.795224 -11.416029 11.391204 -17.887545 0 1698800 -17.887563 -17.887563 -0.011022043 0.44060607 0.42982728 -0.90349947 -17.887563 0 1698900 -17.887658 -17.887658 -0.27637653 -0.29985679 -0.22150458 -0.30776821 -17.887658 0 1699000 -17.887658 -17.887658 -0.011137226 -0.031939076 0.024310828 -0.025783431 -17.887658 0 1699100 -17.887658 -17.887658 0.00050858241 0.00081124267 0.00039753859 0.00031696599 -17.887658 0 1699200 -17.887658 -17.887658 -0.00067232601 0.00027935026 -0.00037538977 -0.0019209385 -17.887658 0 1699300 -17.887658 -17.887658 -3.2481193e-05 9.8618911e-05 -0.00021427143 1.8208943e-05 -17.887658 0 1699346 -17.887658 -17.887658 -2.0706978e-05 3.7572167e-06 -2.6952921e-05 -3.8925231e-05 -17.887658 0 Loop time of 2.07168 on 1 procs for 548 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 = -17.887545218 -17.8876579649 -17.8876579649 Force two-norm initial, final = 0.0878277 2.20075e-07 Force max component initial, final = 0.0542624 1.65068e-07 Final line search alpha, max atom move = 1 1.65068e-07 Iterations, force evaluations = 548 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9124 | 1.9124 | 1.9124 | 0.0 | 92.31 Neigh | 0.020616 | 0.020616 | 0.020616 | 0.0 | 1.00 Comm | 0.048389 | 0.048389 | 0.048389 | 0.0 | 2.34 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.03 Other | | 0.08962 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 14 Dangerous builds = 9 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699346 -17.878468 -17.878468 11.35815 13.116891 -8.1125345 29.070093 -17.878468 0 1699400 -17.879054 -17.879054 -0.27817552 0.66886909 -1.3673815 -0.13601413 -17.879054 0 1699500 -17.87909 -17.87909 0.0043778846 -0.037871222 0.033914268 0.017090608 -17.87909 0 1699600 -17.87909 -17.87909 0.005225693 -0.028744273 -0.063998355 0.10841971 -17.87909 0 1699700 -17.87909 -17.87909 0.0001916338 0.0005387667 -0.0001932207 0.00022935539 -17.87909 0 1699800 -17.87909 -17.87909 -0.0051432868 -0.0094886913 -0.010108681 0.0041675117 -17.87909 0 1699900 -17.87909 -17.87909 0.0021611305 -0.0005682965 0.010420585 -0.0033688972 -17.87909 0 1700000 -17.87909 -17.87909 7.3100479e-05 0.0040133391 -0.0042304663 0.00043642861 -17.87909 0 1700100 -17.87909 -17.87909 -0.0096675785 -0.0056066001 -0.015450142 -0.0079459933 -17.87909 0 1700200 -17.87909 -17.87909 -0.0028097578 0.00086330531 -0.0075453892 -0.0017471896 -17.87909 0 1700300 -17.87909 -17.87909 4.1884378e-05 -0.00090819254 -0.0018789958 0.0029128415 -17.87909 0 1700400 -17.87909 -17.87909 -2.9364905e-05 -0.00012281881 -5.2709712e-05 8.7433808e-05 -17.87909 0 1700500 -17.87909 -17.87909 0.00031291338 -0.0007172352 0.0008511016 0.00080487373 -17.87909 0 1700600 -17.87909 -17.87909 0.00017884521 7.4107077e-05 -2.5754732e-05 0.00048818328 -17.87909 0 1700668 -17.87909 -17.87909 3.5442608e-05 -4.6607031e-05 2.3699886e-05 0.00012923497 -17.87909 0 Loop time of 3.77928 on 1 procs for 1322 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 = -17.8784684011 -17.8790898321 -17.8790898321 Force two-norm initial, final = 0.141682 6.04887e-07 Force max component initial, final = 0.123296 5.48088e-07 Final line search alpha, max atom move = 1 5.48088e-07 Iterations, force evaluations = 1322 2641 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5753 | 3.5753 | 3.5753 | 0.0 | 94.60 Neigh | 0.020921 | 0.020921 | 0.020921 | 0.0 | 0.55 Comm | 0.03058 | 0.03058 | 0.03058 | 0.0 | 0.81 Output | 0.00024748 | 0.00024748 | 0.00024748 | 0.0 | 0.01 Modify | 0.0013616 | 0.0013616 | 0.0013616 | 0.0 | 0.04 Other | | 0.1509 | | | 3.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1700668 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700668 -17.86509 -17.86509 16.203687 10.908046 -7.1589015 44.861915 -17.86509 0 1700700 -17.86636 -17.86636 5.5611101 3.2584041 5.8113709 7.6135554 -17.86636 0 1700800 -17.866483 -17.866483 -0.1797224 0.10286059 -0.087680029 -0.55434775 -17.866483 0 1700900 -17.866483 -17.866483 -0.21950439 -0.20781868 -0.2316652 -0.21902931 -17.866483 0 1701000 -17.866484 -17.866484 0.009854848 0.0080341237 0.0064060154 0.015124405 -17.866484 0 1701100 -17.866484 -17.866484 -0.00069268345 -6.8874013e-05 0.00041568899 -0.0024248653 -17.866484 0 1701200 -17.866484 -17.866484 6.5865189e-06 1.2871674e-05 1.1651101e-05 -4.7632192e-06 -17.866484 0 1701300 -17.866484 -17.866484 1.3549337e-05 7.7029958e-06 1.8204369e-06 3.1124579e-05 -17.866484 0 1701400 -17.866484 -17.866484 2.1006599e-08 -5.9244014e-08 3.5536962e-08 8.6726848e-08 -17.866484 0 1701500 -17.866484 -17.866484 -6.2135274e-09 -1.1511067e-08 -5.571818e-09 -1.5576974e-09 -17.866484 0 1701522 -17.866484 -17.866484 -2.0634665e-09 -2.7771909e-09 -5.8725482e-10 -2.8259539e-09 -17.866484 0 Loop time of 2.95986 on 1 procs for 854 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8650901817 -17.8664836 -17.8664836 Force two-norm initial, final = 0.201681 1.76437e-11 Force max component initial, final = 0.190333 1.19882e-11 Final line search alpha, max atom move = 1 1.19882e-11 Iterations, force evaluations = 854 1705 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7365 | 2.7365 | 2.7365 | 0.0 | 92.45 Neigh | 0.072982 | 0.072982 | 0.072982 | 0.0 | 2.47 Comm | 0.065519 | 0.065519 | 0.065519 | 0.0 | 2.21 Output | 0.0001545 | 0.0001545 | 0.0001545 | 0.0 | 0.01 Modify | 0.00088358 | 0.00088358 | 0.00088358 | 0.0 | 0.03 Other | | 0.08386 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1701522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701522 -17.849617 -17.849617 19.710844 8.1489556 -4.7960794 55.779656 -17.849617 0 1701600 -17.851591 -17.851591 -0.1635636 -0.059099485 -0.085246466 -0.34634486 -17.851591 0 1701700 -17.851628 -17.851628 -0.055244798 -0.18697259 -0.015407241 0.036645435 -17.851628 0 1701800 -17.851628 -17.851628 -0.039199532 -0.0079497277 -0.06300058 -0.046648287 -17.851628 0 1701900 -17.851629 -17.851629 -0.0028589474 0.0070287436 -0.0063702318 -0.0092353539 -17.851629 0 1702000 -17.851629 -17.851629 -0.0016730215 -0.0073465166 0.0075410845 -0.0052136324 -17.851629 0 1702100 -17.851629 -17.851629 -0.0016655603 -0.0062552675 -0.0030408563 0.0042994428 -17.851629 0 1702200 -17.851629 -17.851629 -0.00082385823 0.0013801801 -0.0043861158 0.000534361 -17.851629 0 1702248 -17.851629 -17.851629 -0.00041571975 -0.00050909408 -0.00064463631 -9.3428855e-05 -17.851629 0 Loop time of 1.85491 on 1 procs for 726 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 = -17.8496171414 -17.8516285312 -17.8516285312 Force two-norm initial, final = 0.244441 3.56998e-06 Force max component initial, final = 0.236764 2.73789e-06 Final line search alpha, max atom move = 1 2.73789e-06 Iterations, force evaluations = 726 1449 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.674 | 1.674 | 1.674 | 0.0 | 90.25 Neigh | 0.042742 | 0.042742 | 0.042742 | 0.0 | 2.30 Comm | 0.03043 | 0.03043 | 0.03043 | 0.0 | 1.64 Output | 0.00013113 | 0.00013113 | 0.00013113 | 0.0 | 0.01 Modify | 0.00068402 | 0.00068402 | 0.00068402 | 0.0 | 0.04 Other | | 0.1069 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1702248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702248 -17.833803 -17.833803 22.536318 6.021208 -1.3117289 62.899476 -17.833803 0 1702300 -17.836071 -17.836071 -0.88716799 0.76275041 1.4420467 -4.8663011 -17.836071 0 1702400 -17.836182 -17.836182 -0.030154305 -0.056469373 0.016129058 -0.050122599 -17.836182 0 1702500 -17.836182 -17.836182 -0.047244188 -0.054676097 -0.070649038 -0.016407429 -17.836182 0 1702600 -17.836182 -17.836182 0.005998464 0.080556698 0.21247948 -0.27504079 -17.836182 0 1702700 -17.836182 -17.836182 0.011339314 0.0071520534 0.014702051 0.012163837 -17.836182 0 1702800 -17.836182 -17.836182 0.006537658 0.0051588016 0.013998158 0.00045601399 -17.836182 0 1702900 -17.836182 -17.836182 0.00023463821 0.00014792679 0.0013164177 -0.00076042988 -17.836182 0 1702987 -17.836182 -17.836182 -2.6019854e-05 -3.9838501e-05 -3.4145715e-05 -4.0753475e-06 -17.836182 0 Loop time of 2.68874 on 1 procs for 739 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 = -17.833802791 -17.8361824743 -17.8361824743 Force two-norm initial, final = 0.272915 2.72741e-07 Force max component initial, final = 0.267134 1.69325e-07 Final line search alpha, max atom move = 1 1.69325e-07 Iterations, force evaluations = 739 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5372 | 2.5372 | 2.5372 | 0.0 | 94.36 Neigh | 0.040588 | 0.040588 | 0.040588 | 0.0 | 1.51 Comm | 0.018504 | 0.018504 | 0.018504 | 0.0 | 0.69 Output | 0.00015903 | 0.00015903 | 0.00015903 | 0.0 | 0.01 Modify | 0.00073576 | 0.00073576 | 0.00073576 | 0.0 | 0.03 Other | | 0.09157 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 62 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 : 1702987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702987 -17.819102 -17.819102 19.710301 1.0185768 -2.0932875 60.205613 -17.819102 0 1703000 -17.820891 -17.820891 -1.2242881 -0.54619625 -1.8940862 -1.232582 -17.820891 0 1703100 -17.821309 -17.821309 -0.05670607 0.032870486 -0.092254198 -0.1107345 -17.821309 0 1703200 -17.821312 -17.821312 -0.12833963 -0.20852343 -0.063638447 -0.11285702 -17.821312 0 1703300 -17.821313 -17.821313 -0.095055444 -0.15111149 0.011843253 -0.14589809 -17.821313 0 1703400 -17.821315 -17.821315 -0.015287563 -0.037904877 -0.0011983026 -0.006759511 -17.821315 0 1703500 -17.821315 -17.821315 -2.0816606e-05 -1.9054129e-05 -4.9644083e-05 6.2483951e-06 -17.821315 0 1703600 -17.821315 -17.821315 -2.2007427e-06 1.9679883e-05 -8.2252677e-06 -1.8056844e-05 -17.821315 0 1703609 -17.821315 -17.821315 5.7999848e-06 1.6776991e-05 5.6154012e-06 -4.9924381e-06 -17.821315 0 Loop time of 1.68443 on 1 procs for 622 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 = -17.8191018313 -17.8213149989 -17.8213149989 Force two-norm initial, final = 0.260438 7.82686e-08 Force max component initial, final = 0.255863 7.13525e-08 Final line search alpha, max atom move = 1 7.13525e-08 Iterations, force evaluations = 622 1244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5839 | 1.5839 | 1.5839 | 0.0 | 94.03 Neigh | 0.038079 | 0.038079 | 0.038079 | 0.0 | 2.26 Comm | 0.015812 | 0.015812 | 0.015812 | 0.0 | 0.94 Output | 0.00013161 | 0.00013161 | 0.00013161 | 0.0 | 0.01 Modify | 0.00063419 | 0.00063419 | 0.00063419 | 0.0 | 0.04 Other | | 0.04591 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1703609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703609 -17.805911 -17.805911 17.357606 -0.85510287 -1.9712507 54.899172 -17.805911 0 1703700 -17.807755 -17.807755 -1.0152286 0.98002629 -2.7548103 -1.2709018 -17.807755 0 1703800 -17.80779 -17.80779 -0.081401228 -0.080070189 0.086360656 -0.25049415 -17.80779 0 1703900 -17.807791 -17.807791 -0.14733363 -0.15677817 -0.078493616 -0.20672912 -17.807791 0 1704000 -17.807792 -17.807792 -0.1147988 -0.16625642 -0.11859876 -0.059541218 -17.807792 0 1704100 -17.807792 -17.807792 -0.0014180098 -0.0010508757 0.0082720155 -0.011475169 -17.807792 0 1704200 -17.807792 -17.807792 0.014954151 0.016410709 0.02388948 0.0045622637 -17.807792 0 1704300 -17.807792 -17.807792 0.013418645 0.012791672 0.004998516 0.022465748 -17.807792 0 1704400 -17.807792 -17.807792 -0.017912379 -0.018465947 -0.028853068 -0.0064181206 -17.807792 0 1704500 -17.807792 -17.807792 -0.00080539489 -0.0019337095 0.00095930262 -0.0014417778 -17.807792 0 1704600 -17.807792 -17.807792 -0.0018706302 -0.0029531275 -0.001618188 -0.0010405752 -17.807792 0 1704623 -17.807792 -17.807792 0.0003672173 0.00043155962 0.00011869591 0.00055139636 -17.807792 0 Loop time of 3.33504 on 1 procs for 1014 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 = -17.8059112985 -17.8077917512 -17.8077917512 Force two-norm initial, final = 0.237727 3.75796e-06 Force max component initial, final = 0.233459 2.34472e-06 Final line search alpha, max atom move = 1 2.34472e-06 Iterations, force evaluations = 1014 2028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1152 | 3.1152 | 3.1152 | 0.0 | 93.41 Neigh | 0.017825 | 0.017825 | 0.017825 | 0.0 | 0.53 Comm | 0.039713 | 0.039713 | 0.039713 | 0.0 | 1.19 Output | 0.00017071 | 0.00017071 | 0.00017071 | 0.0 | 0.01 Modify | 0.0010517 | 0.0010517 | 0.0010517 | 0.0 | 0.03 Other | | 0.161 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 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 : 1704623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704623 -17.794387 -17.794387 15.259161 -2.4898469 -1.2363974 49.503728 -17.794387 0 1704700 -17.795898 -17.795898 -0.19143144 -0.16282635 -0.31090317 -0.10056479 -17.795898 0 1704800 -17.795914 -17.795914 -0.084954382 -0.13940466 -0.13438742 0.018928936 -17.795914 0 1704900 -17.795914 -17.795914 0.0095443206 0.069153715 -0.0047888496 -0.035731903 -17.795914 0 1705000 -17.795914 -17.795914 0.00020991469 0.00041504465 -0.0051832413 0.0053979408 -17.795914 0 1705100 -17.795915 -17.795915 -0.00034072387 -0.0065691894 0.0020773139 0.0034697039 -17.795915 0 1705200 -17.795915 -17.795915 0.00049311617 0.00021261505 0.00085857465 0.00040815882 -17.795915 0 1705262 -17.795915 -17.795915 -1.1012788e-05 7.8707856e-06 -3.8717601e-05 -2.1915482e-06 -17.795915 0 Loop time of 1.5031 on 1 procs for 639 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 = -17.7943872342 -17.7959145072 -17.7959145072 Force two-norm initial, final = 0.214574 1.78507e-07 Force max component initial, final = 0.210645 1.64825e-07 Final line search alpha, max atom move = 1 1.64825e-07 Iterations, force evaluations = 639 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3992 | 1.3992 | 1.3992 | 0.0 | 93.09 Neigh | 0.041361 | 0.041361 | 0.041361 | 0.0 | 2.75 Comm | 0.01539 | 0.01539 | 0.01539 | 0.0 | 1.02 Output | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.01 Modify | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.04 Other | | 0.04645 | | | 3.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 49 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 : 1705262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705262 -17.784394 -17.784394 14.614338 -1.6768104 -0.22634806 45.746172 -17.784394 0 1705300 -17.785564 -17.785564 0.50885143 -4.0988764 2.3731931 3.2522375 -17.785564 0 1705400 -17.785623 -17.785623 0.18153437 -1.0244974 0.37233923 1.1967613 -17.785623 0 1705500 -17.78563 -17.78563 0.28355837 0.49556592 0.18870305 0.16640615 -17.78563 0 1705600 -17.785635 -17.785635 -0.21609872 -0.44863865 0.34367769 -0.54333521 -17.785635 0 1705700 -17.785642 -17.785642 -0.1397628 -0.256655 -0.13422008 -0.028413306 -17.785642 0 1705800 -17.785643 -17.785643 -0.058269734 0.076635681 -0.10111481 -0.15033008 -17.785643 0 1705900 -17.785644 -17.785644 -0.022345866 0.084160855 -0.027522002 -0.12367645 -17.785644 0 1706000 -17.785644 -17.785644 0.00017604756 0.00025641663 -0.00074616716 0.0010178932 -17.785644 0 1706100 -17.785644 -17.785644 0.0031589162 0.0039241116 0.0029939521 0.0025586849 -17.785644 0 1706179 -17.785644 -17.785644 -0.00046929843 -0.00082731454 -0.00020489283 -0.00037568794 -17.785644 0 Loop time of 3.14661 on 1 procs for 917 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 = -17.7843936865 -17.7856443753 -17.7856443753 Force two-norm initial, final = 0.197926 4.07328e-06 Force max component initial, final = 0.194758 3.52424e-06 Final line search alpha, max atom move = 1 3.52424e-06 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9332 | 2.9332 | 2.9332 | 0.0 | 93.22 Neigh | 0.052023 | 0.052023 | 0.052023 | 0.0 | 1.65 Comm | 0.038934 | 0.038934 | 0.038934 | 0.0 | 1.24 Output | 0.00017619 | 0.00017619 | 0.00017619 | 0.0 | 0.01 Modify | 0.00093484 | 0.00093484 | 0.00093484 | 0.0 | 0.03 Other | | 0.1214 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 52 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706179 -17.776035 -17.776035 12.366672 -2.031603 -0.072109539 39.203729 -17.776035 0 1706200 -17.776829 -17.776829 5.9399984 1.5434668 13.877089 2.3994396 -17.776829 0 1706300 -17.776947 -17.776947 -0.034064512 0.62871532 -0.1947158 -0.53619305 -17.776947 0 1706400 -17.776955 -17.776955 -0.080735835 0.24464599 -0.11305072 -0.37380277 -17.776955 0 1706500 -17.776958 -17.776958 -0.083127028 -0.2759329 -0.29195987 0.31851169 -17.776958 0 1706600 -17.77696 -17.77696 0.0057935108 0.012559288 -0.0052073361 0.010028581 -17.77696 0 1706700 -17.77696 -17.77696 0.00075548112 -0.0004469973 0.0039531094 -0.0012396688 -17.77696 0 1706800 -17.77696 -17.77696 0.00060149026 -0.0015237006 0.0014863148 0.0018418566 -17.77696 0 1706900 -17.77696 -17.77696 0.0007837494 0.00083221591 0.00076425023 0.00075478205 -17.77696 0 1706904 -17.77696 -17.77696 -0.00020951867 -0.00016898145 -7.1657531e-05 -0.00038791704 -17.77696 0 Loop time of 1.73699 on 1 procs for 725 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 = -17.7760348843 -17.7769604572 -17.7769604572 Force two-norm initial, final = 0.169749 2.77118e-06 Force max component initial, final = 0.166991 1.65236e-06 Final line search alpha, max atom move = 1 1.65236e-06 Iterations, force evaluations = 725 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6213 | 1.6213 | 1.6213 | 0.0 | 93.34 Neigh | 0.014655 | 0.014655 | 0.014655 | 0.0 | 0.84 Comm | 0.017118 | 0.017118 | 0.017118 | 0.0 | 0.99 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.01 Modify | 0.00067663 | 0.00067663 | 0.00067663 | 0.0 | 0.04 Other | | 0.08314 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15598 ave 15598 max 15598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15598 Ave neighs/atom = 134.466 Neighbor list builds = 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 : 1706904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706904 -17.769144 -17.769144 10.196797 -2.0785157 0.004092715 32.664814 -17.769144 0 1707000 -17.769781 -17.769781 0.18608529 0.29287663 0.26851536 -0.0031361285 -17.769781 0 1707100 -17.769791 -17.769791 -0.029949398 -0.048907169 -0.053387904 0.01244688 -17.769791 0 1707200 -17.769793 -17.769793 -0.00078176649 0.064597019 -0.0092838687 -0.05765845 -17.769793 0 1707300 -17.769794 -17.769794 -0.0021124362 -0.0017632431 -0.00050654686 -0.0040675188 -17.769794 0 1707400 -17.769794 -17.769794 0.00028685701 0.00039265175 0.00010669573 0.00036122355 -17.769794 0 1707421 -17.769794 -17.769794 -0.00012403701 -0.00096914425 0.00014113217 0.00045590106 -17.769794 0 Loop time of 1.73413 on 1 procs for 517 steps with 116 atoms 56.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7691440179 -17.7697935334 -17.7697935334 Force two-norm initial, final = 0.141546 4.61644e-06 Force max component initial, final = 0.139202 4.13179e-06 Final line search alpha, max atom move = 1 4.13179e-06 Iterations, force evaluations = 517 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6222 | 1.6222 | 1.6222 | 0.0 | 93.55 Neigh | 0.017924 | 0.017924 | 0.017924 | 0.0 | 1.03 Comm | 0.04096 | 0.04096 | 0.04096 | 0.0 | 2.36 Output | 8.3208e-05 | 8.3208e-05 | 8.3208e-05 | 0.0 | 0.00 Modify | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.03 Other | | 0.05237 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15568 ave 15568 max 15568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15568 Ave neighs/atom = 134.207 Neighbor list builds = 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 : 1707421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707421 -17.763631 -17.763631 8.139662 -1.9118142 0.034284097 26.296516 -17.763631 0 1707500 -17.764047 -17.764047 -0.044318115 0.11774252 0.064778596 -0.31547546 -17.764047 0 1707600 -17.764057 -17.764057 -0.090875045 -0.23966915 -0.10843054 0.075474558 -17.764057 0 1707700 -17.764057 -17.764057 4.7526544e-05 -0.0017517328 -0.0082727927 0.010167105 -17.764057 0 1707800 -17.764057 -17.764057 0.00017959658 0.0003398709 -0.00064505525 0.00084397409 -17.764057 0 1707881 -17.764057 -17.764057 2.5647268e-05 1.7018499e-05 -5.6614975e-05 0.00011653828 -17.764057 0 Loop time of 1.09856 on 1 procs for 460 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 = -17.7636305145 -17.7640569722 -17.7640569722 Force two-norm initial, final = 0.114032 9.59896e-07 Force max component initial, final = 0.112107 4.96825e-07 Final line search alpha, max atom move = 1 4.96825e-07 Iterations, force evaluations = 460 917 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0431 | 1.0431 | 1.0431 | 0.0 | 94.95 Neigh | 0.013233 | 0.013233 | 0.013233 | 0.0 | 1.20 Comm | 0.010628 | 0.010628 | 0.010628 | 0.0 | 0.97 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.04 Other | | 0.03107 | | | 2.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15538 ave 15538 max 15538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15538 Ave neighs/atom = 133.948 Neighbor list builds = 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 : 1707881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707881 -17.759412 -17.759412 6.2011457 -1.598245 0.037533233 20.164149 -17.759412 0 1707900 -17.759626 -17.759626 -0.044174518 -1.0360107 -0.43260719 1.3360943 -17.759626 0 1708000 -17.759666 -17.759666 0.0044301077 -0.016479347 0.0085918676 0.021177802 -17.759666 0 1708100 -17.759667 -17.759667 0.017960181 0.036800543 0.0011969495 0.01588305 -17.759667 0 1708200 -17.759667 -17.759667 0.0064154486 0.046326457 -0.011410626 -0.015669485 -17.759667 0 1708300 -17.759667 -17.759667 0.0018835569 0.0013764568 0.0020961386 0.0021780754 -17.759667 0 1708400 -17.759667 -17.759667 -0.00040985792 -0.00027009187 -0.00070166481 -0.00025781707 -17.759667 0 1708500 -17.759667 -17.759667 3.9674686e-05 2.957435e-05 7.9111358e-05 1.033835e-05 -17.759667 0 1708569 -17.759667 -17.759667 6.4881069e-07 8.5449797e-08 2.8413067e-06 -9.8032446e-07 -17.759667 0 Loop time of 2.06529 on 1 procs for 688 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 = -17.7594122253 -17.7596666477 -17.7596666477 Force two-norm initial, final = 0.0874909 1.2901e-08 Force max component initial, final = 0.0859909 1.21196e-08 Final line search alpha, max atom move = 1 1.21196e-08 Iterations, force evaluations = 688 1375 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9115 | 1.9115 | 1.9115 | 0.0 | 92.55 Neigh | 0.0089579 | 0.0089579 | 0.0089579 | 0.0 | 0.43 Comm | 0.031761 | 0.031761 | 0.031761 | 0.0 | 1.54 Output | 0.0001328 | 0.0001328 | 0.0001328 | 0.0 | 0.01 Modify | 0.00067043 | 0.00067043 | 0.00067043 | 0.0 | 0.03 Other | | 0.1123 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 1708569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708569 -17.756421 -17.756421 4.371822 -1.1933504 0.026185823 14.282631 -17.756421 0 1708600 -17.75654 -17.75654 -0.22373664 -0.19359167 -0.057608447 -0.4200098 -17.75654 0 1708700 -17.756551 -17.756551 -0.10968829 -0.061088531 -0.189298 -0.078678332 -17.756551 0 1708800 -17.756551 -17.756551 0.014023347 0.017190491 0.0092484304 0.015631121 -17.756551 0 1708896 -17.756551 -17.756551 -0.00020665583 -0.00021553723 -0.00010500552 -0.00029942475 -17.756551 0 Loop time of 0.780385 on 1 procs for 327 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 = -17.7564214673 -17.7565511593 -17.7565511593 Force two-norm initial, final = 0.0619976 2.25788e-06 Force max component initial, final = 0.0609242 1.27724e-06 Final line search alpha, max atom move = 1 1.27724e-06 Iterations, force evaluations = 327 653 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73744 | 0.73744 | 0.73744 | 0.0 | 94.50 Neigh | 0.011011 | 0.011011 | 0.011011 | 0.0 | 1.41 Comm | 0.0080204 | 0.0080204 | 0.0080204 | 0.0 | 1.03 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.04 Other | | 0.02356 | | | 3.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708896 -17.754609 -17.754609 2.6353036 -0.73616333 0.0067264615 8.6353476 -17.754609 0 1708900 -17.754613 -17.754613 -2.8860755 -5.1136038 -5.3983657 1.8537429 -17.754613 0 1709000 -17.754657 -17.754657 -0.031125788 -0.12216314 0.043612117 -0.014826338 -17.754657 0 1709100 -17.754657 -17.754657 -0.0013974431 -0.0067856947 0.0044704658 -0.0018771005 -17.754657 0 1709200 -17.754657 -17.754657 -0.00099494052 -0.0021353358 2.0882081e-05 -0.00087036786 -17.754657 0 1709258 -17.754657 -17.754657 -3.2355115e-07 -1.0392583e-05 1.2222969e-05 -2.8010399e-06 -17.754657 0 Loop time of 1.34559 on 1 procs for 362 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7546085639 -17.7546567898 -17.7546567898 Force two-norm initial, final = 0.0374916 3.92315e-07 Force max component initial, final = 0.0368417 7.82187e-08 Final line search alpha, max atom move = 0.5 3.91093e-08 Iterations, force evaluations = 362 723 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2895 | 1.2895 | 1.2895 | 0.0 | 95.83 Neigh | 0.0045943 | 0.0045943 | 0.0045943 | 0.0 | 0.34 Comm | 0.0084724 | 0.0084724 | 0.0084724 | 0.0 | 0.63 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.03 Other | | 0.04257 | | | 3.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 10 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709258 -17.753943 -17.753943 0.9731179 -0.25698366 -0.016336142 3.1926735 -17.753943 0 1709300 -17.75395 -17.75395 0.017290483 0.021226813 0.015234248 0.015410389 -17.75395 0 1709400 -17.75395 -17.75395 -0.0069443697 0.0061540086 -0.028617691 0.0016305732 -17.75395 0 1709500 -17.75395 -17.75395 -0.0079330899 0.031834109 -0.035473601 -0.020159778 -17.75395 0 1709600 -17.75395 -17.75395 -0.004489078 0.0045165568 -0.017351881 -0.00063190937 -17.75395 0 1709700 -17.75395 -17.75395 -0.015831285 -0.013618615 -0.0052043658 -0.028670875 -17.75395 0 1709800 -17.75395 -17.75395 -0.00013186876 0.00094324347 0.00046529483 -0.0018041446 -17.75395 0 1709900 -17.75395 -17.75395 0.0014205556 0.0014463568 0.0018853257 0.00092998436 -17.75395 0 1710000 -17.75395 -17.75395 0.00046476596 0.00055965335 0.00053285238 0.00030179213 -17.75395 0 1710073 -17.75395 -17.75395 -1.568563e-05 -0.00010615185 -0.00012242036 0.00018151531 -17.75395 0 Loop time of 2.42002 on 1 procs for 815 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 = -17.753943039 -17.7539497425 -17.7539497425 Force two-norm initial, final = 0.0138569 1.06527e-06 Force max component initial, final = 0.0136227 7.74502e-07 Final line search alpha, max atom move = 1 7.74502e-07 Iterations, force evaluations = 815 1627 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.32 | 2.32 | 2.32 | 0.0 | 95.87 Neigh | 0.0020862 | 0.0020862 | 0.0020862 | 0.0 | 0.09 Comm | 0.018134 | 0.018134 | 0.018134 | 0.0 | 0.75 Output | 0.00014043 | 0.00014043 | 0.00014043 | 0.0 | 0.01 Modify | 0.00077653 | 0.00077653 | 0.00077653 | 0.0 | 0.03 Other | | 0.07889 | | | 3.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15586 ave 15586 max 15586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15586 Ave neighs/atom = 134.362 Neighbor list builds = 6 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710073 -17.754414 -17.754414 -0.63489346 0.21824914 -0.040866881 -2.0820626 -17.754414 0 1710100 -17.754417 -17.754417 -0.056496554 -0.07139918 -0.11309867 0.015008189 -17.754417 0 1710200 -17.754417 -17.754417 -0.005562056 0.0084249681 0.00065167181 -0.025762808 -17.754417 0 1710300 -17.754417 -17.754417 -0.00058382613 0.00027228645 -1.5803974e-05 -0.0020079609 -17.754417 0 1710348 -17.754417 -17.754417 4.8929222e-05 3.4405254e-06 0.00011491872 2.8428421e-05 -17.754417 0 Loop time of 0.979603 on 1 procs for 275 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 = -17.7544141355 -17.7544170411 -17.7544170411 Force two-norm initial, final = 0.00905803 5.3657e-07 Force max component initial, final = 0.00888425 4.90351e-07 Final line search alpha, max atom move = 1 4.90351e-07 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93463 | 0.93463 | 0.93463 | 0.0 | 95.41 Neigh | 0.00071192 | 0.00071192 | 0.00071192 | 0.0 | 0.07 Comm | 0.006372 | 0.006372 | 0.006372 | 0.0 | 0.65 Output | 0.00012779 | 0.00012779 | 0.00012779 | 0.0 | 0.01 Modify | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.03 Other | | 0.03748 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710348 -17.756031 -17.756031 -2.2074441 0.66799935 -0.064226075 -7.2261055 -17.756031 0 1710400 -17.756066 -17.756066 -0.10468582 -0.61846344 -0.11229241 0.41669841 -17.756066 0 1710500 -17.756067 -17.756067 -0.0052776811 0.0039810549 -0.018660224 -0.0011538738 -17.756067 0 1710584 -17.756067 -17.756067 -0.0015426051 -0.0014133667 -0.0015604965 -0.001653952 -17.756067 0 Loop time of 0.761139 on 1 procs for 236 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 = -17.7560311169 -17.756066775 -17.756066775 Force two-norm initial, final = 0.0313953 1.16318e-05 Force max component initial, final = 0.0308332 7.05727e-06 Final line search alpha, max atom move = 1 7.05727e-06 Iterations, force evaluations = 236 471 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73202 | 0.73202 | 0.73202 | 0.0 | 96.17 Neigh | 0.0045712 | 0.0045712 | 0.0045712 | 0.0 | 0.60 Comm | 0.0062113 | 0.0062113 | 0.0062113 | 0.0 | 0.82 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00024629 | 0.00024629 | 0.00024629 | 0.0 | 0.03 Other | | 0.01805 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1710584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710584 -17.758823 -17.758823 -3.763987 1.0694221 -0.086536087 -12.274847 -17.758823 0 1710600 -17.758909 -17.758909 -0.94285171 -0.46723309 -1.6013516 -0.75997049 -17.758909 0 1710700 -17.758926 -17.758926 0.087050587 -0.11710374 -0.0043832374 0.38263874 -17.758926 0 1710800 -17.758927 -17.758927 -0.13158796 -0.037084374 -0.048085778 -0.30959374 -17.758927 0 1710900 -17.758927 -17.758927 0.098307602 0.11254189 0.11563104 0.066749881 -17.758927 0 1711000 -17.758928 -17.758928 -0.052006535 -0.029217794 -0.0014742696 -0.12532754 -17.758928 0 1711100 -17.758928 -17.758928 -0.00050881729 -0.00021173101 -0.00057785047 -0.0007368704 -17.758928 0 1711200 -17.758928 -17.758928 -0.00017327209 -0.00038319141 3.9788231e-06 -0.00014060367 -17.758928 0 1711300 -17.758928 -17.758928 3.0226209e-08 1.668139e-05 -2.0965553e-05 4.3748419e-06 -17.758928 0 1711336 -17.758928 -17.758928 7.1109844e-09 2.8176146e-08 -5.4002546e-08 4.7159353e-08 -17.758928 0 Loop time of 2.15723 on 1 procs for 752 steps with 116 atoms 69.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7588230603 -17.75892792 -17.75892792 Force two-norm initial, final = 0.0533034 1.51681e-09 Force max component initial, final = 0.0523707 4.04928e-10 Final line search alpha, max atom move = 0.5 2.02464e-10 Iterations, force evaluations = 752 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0757 | 2.0757 | 2.0757 | 0.0 | 96.22 Neigh | 0.0064471 | 0.0064471 | 0.0064471 | 0.0 | 0.30 Comm | 0.018505 | 0.018505 | 0.018505 | 0.0 | 0.86 Output | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.01 Modify | 0.00074434 | 0.00074434 | 0.00074434 | 0.0 | 0.03 Other | | 0.0557 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15570 ave 15570 max 15570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15570 Ave neighs/atom = 134.224 Neighbor list builds = 16 Dangerous builds = 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 : 1711336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711336 -17.762838 -17.762838 -5.3152419 1.4045573 -0.099581428 -17.250701 -17.762838 0 1711400 -17.763032 -17.763032 0.67366824 0.34737518 0.49126715 1.1823624 -17.763032 0 1711500 -17.763047 -17.763047 -0.038966192 0.0091547906 -0.020731382 -0.10532199 -17.763047 0 1711600 -17.76305 -17.76305 0.036925403 0.05334173 0.010131521 0.047302958 -17.76305 0 1711700 -17.76305 -17.76305 0.041058299 0.012930264 0.027602769 0.082641863 -17.76305 0 1711800 -17.76305 -17.76305 -0.0027152693 -0.0064532998 0.0011517734 -0.0028442816 -17.76305 0 1711900 -17.76305 -17.76305 2.9404652e-05 5.3148905e-05 6.1971061e-06 2.8867946e-05 -17.76305 0 1711984 -17.76305 -17.76305 -1.7000073e-05 6.6540462e-05 -9.9925895e-05 -1.7614786e-05 -17.76305 0 Loop time of 2.27624 on 1 procs for 648 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.762838109 -17.7630495821 -17.7630495821 Force two-norm initial, final = 0.0748717 5.20024e-07 Force max component initial, final = 0.073588 4.26173e-07 Final line search alpha, max atom move = 1 4.26173e-07 Iterations, force evaluations = 648 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1535 | 2.1535 | 2.1535 | 0.0 | 94.61 Neigh | 0.023115 | 0.023115 | 0.023115 | 0.0 | 1.02 Comm | 0.033383 | 0.033383 | 0.033383 | 0.0 | 1.47 Output | 9.9182e-05 | 9.9182e-05 | 9.9182e-05 | 0.0 | 0.00 Modify | 0.00069261 | 0.00069261 | 0.00069261 | 0.0 | 0.03 Other | | 0.06543 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15554 ave 15554 max 15554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15554 Ave neighs/atom = 134.086 Neighbor list builds = 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 : 1711984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711984 -17.768142 -17.768142 -6.8783972 1.6437231 -0.10334045 -22.175574 -17.768142 0 1712000 -17.768424 -17.768424 0.63930603 4.2392295 4.9807307 -7.3020421 -17.768424 0 1712100 -17.768497 -17.768497 -0.049966555 0.04368035 0.18598267 -0.37956268 -17.768497 0 1712200 -17.768499 -17.768499 0.019838162 0.015571889 0.0082959068 0.03564669 -17.768499 0 1712300 -17.768499 -17.768499 0.0014979648 0.018194353 -0.034086506 0.020386048 -17.768499 0 1712400 -17.768499 -17.768499 -0.0018631045 -0.0016102091 -0.001847315 -0.0021317894 -17.768499 0 1712500 -17.768499 -17.768499 3.6852256e-05 -2.8305523e-05 -0.00023648741 0.0003753497 -17.768499 0 1712600 -17.768499 -17.768499 2.2846825e-05 4.5510639e-05 5.5008328e-05 -3.1978494e-05 -17.768499 0 1712695 -17.768499 -17.768499 -4.0507308e-08 1.022493e-07 6.196597e-07 -8.4343093e-07 -17.768499 0 Loop time of 1.89448 on 1 procs for 711 steps with 116 atoms 71.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.7681422162 -17.7684990871 -17.7684990871 Force two-norm initial, final = 0.0961859 6.35078e-09 Force max component initial, final = 0.0945741 3.59703e-09 Final line search alpha, max atom move = 0.5 1.79852e-09 Iterations, force evaluations = 711 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.768 | 1.768 | 1.768 | 0.0 | 93.33 Neigh | 0.042842 | 0.042842 | 0.042842 | 0.0 | 2.26 Comm | 0.032917 | 0.032917 | 0.032917 | 0.0 | 1.74 Output | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.01 Modify | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.04 Other | | 0.04987 | | | 2.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15600 ave 15600 max 15600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15600 Ave neighs/atom = 134.483 Neighbor list builds = 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 : 1712695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712695 -17.774815 -17.774815 -8.4587732 1.7569424 -0.087827573 -27.045434 -17.774815 0 1712700 -17.775142 -17.775142 -15.786821 -9.2731188 -10.023819 -28.063526 -17.775142 0 1712800 -17.775341 -17.775341 -0.26257412 -0.32155375 -0.42238359 -0.043785008 -17.775341 0 1712900 -17.775357 -17.775357 -0.28665431 -0.0085133718 -0.55069086 -0.30075869 -17.775357 0 1713000 -17.775358 -17.775358 -0.019842285 -0.0072144013 -0.11562111 0.063308655 -17.775358 0 1713100 -17.775358 -17.775358 -0.0082632589 0.0028530566 0.0025545339 -0.030197367 -17.775358 0 1713200 -17.775358 -17.775358 -0.002660709 0.0053800253 -0.0071193918 -0.0062427604 -17.775358 0 1713289 -17.775358 -17.775358 -0.0008030845 -0.00070667892 -0.00094649862 -0.00075607595 -17.775358 0 Loop time of 2.01271 on 1 procs for 594 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 = -17.7748151721 -17.7753577001 -17.7753577001 Force two-norm initial, final = 0.117225 7.49453e-06 Force max component initial, final = 0.115308 4.03402e-06 Final line search alpha, max atom move = 1 4.03402e-06 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8448 | 1.8448 | 1.8448 | 0.0 | 91.66 Neigh | 0.059174 | 0.059174 | 0.059174 | 0.0 | 2.94 Comm | 0.032469 | 0.032469 | 0.032469 | 0.0 | 1.61 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.01 Modify | 0.00057793 | 0.00057793 | 0.00057793 | 0.0 | 0.03 Other | | 0.07555 | | | 3.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15584 ave 15584 max 15584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15584 Ave neighs/atom = 134.345 Neighbor list builds = 55 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 : 1713289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713289 -17.783028 -17.783028 -8.5975146 3.7126505 0.13538732 -29.640582 -17.783028 0 1713300 -17.783609 -17.783609 -0.58453012 -0.8916506 -0.37322974 -0.48871003 -17.783609 0 1713400 -17.783732 -17.783732 0.63341684 0.55765891 0.31028543 1.0323062 -17.783732 0 1713500 -17.783743 -17.783743 0.0059121296 -0.0061900562 -0.04457439 0.068500835 -17.783743 0 1713600 -17.783743 -17.783743 0.0026409766 -0.011805254 0.0018874538 0.01784073 -17.783743 0 1713700 -17.783743 -17.783743 -0.0013138946 -0.0011836313 -0.0027621717 4.1192089e-06 -17.783743 0 1713800 -17.783743 -17.783743 0.00056600074 0.001135271 0.0014174877 -0.00085475644 -17.783743 0 1713878 -17.783743 -17.783743 -0.0010917939 -0.0010810135 -0.0015568699 -0.00063749845 -17.783743 0 Loop time of 2.48641 on 1 procs for 589 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 = -17.7830283183 -17.7837432279 -17.7837432279 Force two-norm initial, final = 0.129375 8.75782e-06 Force max component initial, final = 0.126325 6.63294e-06 Final line search alpha, max atom move = 1 6.63294e-06 Iterations, force evaluations = 589 1175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3658 | 2.3658 | 2.3658 | 0.0 | 95.15 Neigh | 0.04541 | 0.04541 | 0.04541 | 0.0 | 1.83 Comm | 0.015615 | 0.015615 | 0.015615 | 0.0 | 0.63 Output | 0.00013065 | 0.00013065 | 0.00013065 | 0.0 | 0.01 Modify | 0.00063205 | 0.00063205 | 0.00063205 | 0.0 | 0.03 Other | | 0.05884 | | | 2.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15616 ave 15616 max 15616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15616 Ave neighs/atom = 134.621 Neighbor list builds = 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 : 1713878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713878 -17.792755 -17.792755 -11.662563 1.3532375 0.045658873 -36.386585 -17.792755 0 1713900 -17.793665 -17.793665 8.2181581 4.8435688 8.8654561 10.945449 -17.793665 0 1714000 -17.793778 -17.793778 -0.16293782 -0.86057361 -0.89405624 1.2658164 -17.793778 0 1714100 -17.793784 -17.793784 0.014087698 0.0076927515 0.030969724 0.0036006177 -17.793784 0 1714200 -17.793784 -17.793784 0.0046555061 0.0073405515 0.0033792372 0.0032467296 -17.793784 0 1714300 -17.793784 -17.793784 0.0005790478 0.00123625 -0.00043239819 0.00093329159 -17.793784 0 1714400 -17.793784 -17.793784 -3.3605848e-05 -0.00010144835 0.00013234803 -0.00013171723 -17.793784 0 1714500 -17.793784 -17.793784 -0.00016828142 -4.4775193e-05 -0.00068951539 0.00022944632 -17.793784 0 1714548 -17.793784 -17.793784 -1.8380357e-06 -3.176829e-05 -2.2290948e-06 2.8483278e-05 -17.793784 0 Loop time of 2.26863 on 1 procs for 670 steps with 116 atoms 61.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.7927546218 -17.7937843616 -17.7937843616 Force two-norm initial, final = 0.15745 1.86374e-07 Force max component initial, final = 0.155014 1.35261e-07 Final line search alpha, max atom move = 1 1.35261e-07 Iterations, force evaluations = 670 1339 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1159 | 2.1159 | 2.1159 | 0.0 | 93.27 Neigh | 0.067221 | 0.067221 | 0.067221 | 0.0 | 2.96 Comm | 0.032977 | 0.032977 | 0.032977 | 0.0 | 1.45 Output | 0.00013089 | 0.00013089 | 0.00013089 | 0.0 | 0.01 Modify | 0.00068021 | 0.00068021 | 0.00068021 | 0.0 | 0.03 Other | | 0.05176 | | | 2.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15632 ave 15632 max 15632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15632 Ave neighs/atom = 134.759 Neighbor list builds = 66 Dangerous builds = 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 : 1714548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714548 -17.804098 -17.804098 -13.196618 0.81077519 0.23842914 -40.639058 -17.804098 0 1714600 -17.805345 -17.805345 0.27648035 0.70546566 0.81791185 -0.69393646 -17.805345 0 1714700 -17.805408 -17.805408 0.03909145 -0.32126168 0.43973819 -0.0012021593 -17.805408 0 1714800 -17.805412 -17.805412 -0.1071451 0.0025455547 -0.11702796 -0.20695289 -17.805412 0 1714900 -17.805417 -17.805417 -0.21229026 -0.29029196 -0.29938878 -0.047190022 -17.805417 0 1715000 -17.805421 -17.805421 0.04086942 0.031192532 0.048308926 0.043106801 -17.805421 0 1715100 -17.805421 -17.805421 0.0012925786 0.00035060191 0.00069108715 0.0028360468 -17.805421 0 1715200 -17.805421 -17.805421 -3.6649736e-06 -4.717712e-06 -5.8697592e-06 -4.0744963e-07 -17.805421 0 1715214 -17.805421 -17.805421 -9.1174312e-07 -2.2113579e-06 -6.2938553e-06 5.7699838e-06 -17.805421 0 Loop time of 2.04059 on 1 procs for 666 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 = -17.8040976748 -17.8054206968 -17.8054206968 Force two-norm initial, final = 0.175752 5.8361e-08 Force max component initial, final = 0.173042 2.67845e-08 Final line search alpha, max atom move = 1 2.67845e-08 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8898 | 1.8898 | 1.8898 | 0.0 | 92.61 Neigh | 0.025265 | 0.025265 | 0.025265 | 0.0 | 1.24 Comm | 0.018595 | 0.018595 | 0.018595 | 0.0 | 0.91 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00074673 | 0.00074673 | 0.00074673 | 0.0 | 0.04 Other | | 0.106 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15624 ave 15624 max 15624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15624 Ave neighs/atom = 134.69 Neighbor list builds = 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 : 1715214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715214 -17.817254 -17.817254 -14.770419 -0.46004305 0.83377786 -44.684992 -17.817254 0 1715300 -17.81886 -17.81886 0.14906256 0.33999675 3.5729492 -3.4657583 -17.81886 0 1715400 -17.818879 -17.818879 -0.0089423665 0.26475477 -0.4732561 0.18167424 -17.818879 0 1715500 -17.81888 -17.81888 -0.0048052434 -0.016902984 0.010924234 -0.0084369804 -17.81888 0 1715600 -17.81888 -17.81888 -0.00037977615 -0.01606592 0.021215435 -0.0062888439 -17.81888 0 1715700 -17.81888 -17.81888 -3.374716e-05 3.2755367e-06 -5.8618112e-05 -4.5898904e-05 -17.81888 0 1715743 -17.81888 -17.81888 6.7484162e-06 -3.9844069e-06 1.4699994e-05 9.529661e-06 -17.81888 0 Loop time of 2.21318 on 1 procs for 529 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 = -17.8172543355 -17.8188798233 -17.8188798233 Force two-norm initial, final = 0.193209 1.0984e-07 Force max component initial, final = 0.190154 6.25187e-08 Final line search alpha, max atom move = 1 6.25187e-08 Iterations, force evaluations = 529 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0904 | 2.0904 | 2.0904 | 0.0 | 94.45 Neigh | 0.02305 | 0.02305 | 0.02305 | 0.0 | 1.04 Comm | 0.030312 | 0.030312 | 0.030312 | 0.0 | 1.37 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00052977 | 0.00052977 | 0.00052977 | 0.0 | 0.02 Other | | 0.06876 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1715743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715743 -17.831992 -17.831992 -15.241585 -0.14078682 1.4565098 -47.040478 -17.831992 0 1715800 -17.83376 -17.83376 1.4392072 2.4092889 0.30645461 1.6018781 -17.83376 0 1715900 -17.833826 -17.833826 0.40510775 -0.065745626 0.50585979 0.77520908 -17.833826 0 1716000 -17.833827 -17.833827 -0.087520054 -0.13384197 -0.092955653 -0.035762537 -17.833827 0 1716100 -17.833827 -17.833827 -0.020056911 -0.011433199 0.0029825096 -0.051720042 -17.833827 0 1716200 -17.833827 -17.833827 -0.023990826 -0.030930447 -0.025708178 -0.015333853 -17.833827 0 1716300 -17.833827 -17.833827 -0.00057220498 -0.0076206141 0.013551679 -0.0076476799 -17.833827 0 1716400 -17.833827 -17.833827 0.01288578 0.007114344 0.020972485 0.01057051 -17.833827 0 1716500 -17.833827 -17.833827 -2.9500403e-06 -0.0011316609 -0.00084905991 0.0019718707 -17.833827 0 1716600 -17.833827 -17.833827 -0.00085093292 -0.0010250731 -0.0011723538 -0.00035537185 -17.833827 0 1716700 -17.833827 -17.833827 1.0741558e-05 0.00015108647 -0.0002133319 9.4470099e-05 -17.833827 0 1716800 -17.833827 -17.833827 1.3525244e-08 -4.1291912e-09 1.5489799e-08 2.9215123e-08 -17.833827 0 Loop time of 3.41324 on 1 procs for 1057 steps with 116 atoms 64.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8319919673 -17.8338272507 -17.8338272507 Force two-norm initial, final = 0.203424 8.47382e-09 Force max component initial, final = 0.200051 1.53265e-09 Final line search alpha, max atom move = 0.5 7.66327e-10 Iterations, force evaluations = 1057 2113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1963 | 3.1963 | 3.1963 | 0.0 | 93.64 Neigh | 0.065007 | 0.065007 | 0.065007 | 0.0 | 1.90 Comm | 0.026645 | 0.026645 | 0.026645 | 0.0 | 0.78 Output | 0.00018382 | 0.00018382 | 0.00018382 | 0.0 | 0.01 Modify | 0.0010307 | 0.0010307 | 0.0010307 | 0.0 | 0.03 Other | | 0.1241 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15608 ave 15608 max 15608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15608 Ave neighs/atom = 134.552 Neighbor list builds = 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 : 1716800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716800 -17.847523 -17.847523 -16.48733 -3.5692802 2.0016014 -47.89431 -17.847523 0 1716900 -17.849452 -17.849452 1.090098 -1.1326411 3.8454262 0.557509 -17.849452 0 1717000 -17.849464 -17.849464 0.35466073 1.0579891 -0.17744217 0.18343529 -17.849464 0 1717100 -17.849467 -17.849467 -0.03676705 -0.14729855 -0.12481822 0.16181562 -17.849467 0 1717200 -17.849467 -17.849467 0.028012382 0.013339845 0.043476416 0.027220886 -17.849467 0 1717300 -17.849467 -17.849467 0.014349799 0.03830296 -0.008786991 0.013533427 -17.849467 0 1717400 -17.849468 -17.849468 0.0011062828 0.00033087931 -0.0031559431 0.0061439122 -17.849468 0 1717500 -17.849468 -17.849468 0.0026319089 -0.011565401 0.012546292 0.0069148357 -17.849468 0 1717600 -17.849468 -17.849468 -0.00039277594 -0.0016262156 -0.00043367876 0.00088156655 -17.849468 0 1717700 -17.849468 -17.849468 -0.0008961798 -0.0010723362 -0.00089460262 -0.00072160058 -17.849468 0 1717800 -17.849468 -17.849468 5.1836849e-07 -1.8291472e-07 -0.00018575943 0.00018749745 -17.849468 0 1717869 -17.849468 -17.849468 9.4708275e-06 9.3345404e-06 9.395424e-06 9.6825181e-06 -17.849468 0 Loop time of 3.70575 on 1 procs for 1069 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8475226055 -17.8494675461 -17.8494675461 Force two-norm initial, final = 0.207743 1.10644e-07 Force max component initial, final = 0.203557 4.11556e-08 Final line search alpha, max atom move = 0.5 2.05778e-08 Iterations, force evaluations = 1069 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.452 | 3.452 | 3.452 | 0.0 | 93.15 Neigh | 0.048601 | 0.048601 | 0.048601 | 0.0 | 1.31 Comm | 0.070487 | 0.070487 | 0.070487 | 0.0 | 1.90 Output | 0.00017285 | 0.00017285 | 0.00017285 | 0.0 | 0.00 Modify | 0.0011094 | 0.0011094 | 0.0011094 | 0.0 | 0.03 Other | | 0.1333 | | | 3.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 70 Dangerous builds = 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 : 1717869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717869 -17.862917 -17.862917 -15.993991 -5.8437083 3.4065334 -45.544799 -17.862917 0 1717900 -17.864532 -17.864532 -0.90413909 -1.5708112 0.99310787 -2.1347139 -17.864532 0 1718000 -17.864699 -17.864699 1.5049242 2.0514305 1.4652096 0.99813261 -17.864699 0 1718100 -17.864703 -17.864703 0.04008199 0.035619289 0.043868306 0.040758375 -17.864703 0 1718200 -17.864703 -17.864703 0.0827203 0.067911749 0.15072433 0.029524821 -17.864703 0 1718300 -17.864704 -17.864704 0.0029449918 0.0024536164 0.0016992375 0.0046821216 -17.864704 0 1718400 -17.864704 -17.864704 0.0010252776 -0.00075515411 0.00047215582 0.003358831 -17.864704 0 1718462 -17.864704 -17.864704 -8.4375482e-06 -5.1963256e-05 -3.472678e-05 6.1377391e-05 -17.864704 0 Loop time of 1.87877 on 1 procs for 593 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 = -17.8629165403 -17.8647035815 -17.8647035815 Force two-norm initial, final = 0.198944 3.77747e-07 Force max component initial, final = 0.19345 2.60728e-07 Final line search alpha, max atom move = 1 2.60728e-07 Iterations, force evaluations = 593 1185 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7315 | 1.7315 | 1.7315 | 0.0 | 92.16 Neigh | 0.031329 | 0.031329 | 0.031329 | 0.0 | 1.67 Comm | 0.016939 | 0.016939 | 0.016939 | 0.0 | 0.90 Output | 0.00013423 | 0.00013423 | 0.00013423 | 0.0 | 0.01 Modify | 0.00066423 | 0.00066423 | 0.00066423 | 0.0 | 0.04 Other | | 0.09821 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 134.414 Neighbor list builds = 74 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718462 -17.876614 -17.876614 -14.016024 -8.3399709 5.4007583 -39.108859 -17.876614 0 1718500 -17.877911 -17.877911 -0.27862875 -1.6568013 3.3993535 -2.5784385 -17.877911 0 1718600 -17.878002 -17.878002 -1.0243232 -0.94187339 -0.57361366 -1.5574825 -17.878002 0 1718700 -17.878008 -17.878008 0.016099414 0.056856187 0.064970099 -0.073528044 -17.878008 0 1718800 -17.878008 -17.878008 0.0041821955 -0.0035289795 -0.0026107564 0.018686322 -17.878008 0 1718900 -17.878008 -17.878008 -0.017955709 -0.02022192 -0.034587639 0.00094243063 -17.878008 0 1719000 -17.878008 -17.878008 0.0014261631 0.014365452 -0.0052223988 -0.0048645641 -17.878008 0 1719100 -17.878008 -17.878008 0.0019060477 0.0025635961 -0.0020582264 0.0052127735 -17.878008 0 1719200 -17.878008 -17.878008 0.0011856886 0.0017621685 0.00083115788 0.00096373944 -17.878008 0 1719300 -17.878008 -17.878008 4.8887964e-08 -3.042537e-08 4.2549023e-08 1.3454024e-07 -17.878008 0 1719369 -17.878008 -17.878008 4.9568553e-11 -8.6839285e-11 1.1406421e-10 1.2148074e-10 -17.878008 0 Loop time of 3.05615 on 1 procs for 907 steps with 116 atoms 68.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8766137869 -17.8780077828 -17.8780077828 Force two-norm initial, final = 0.174232 1.25445e-11 Force max component initial, final = 0.166017 2.1241e-12 Final line search alpha, max atom move = 0.5 1.06205e-12 Iterations, force evaluations = 907 1813 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8925 | 2.8925 | 2.8925 | 0.0 | 94.64 Neigh | 0.031387 | 0.031387 | 0.031387 | 0.0 | 1.03 Comm | 0.025169 | 0.025169 | 0.025169 | 0.0 | 0.82 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.01 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.03 Other | | 0.106 | | | 3.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 73 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719369 -17.886855 -17.886855 -10.329232 -10.650576 7.9445933 -28.281714 -17.886855 0 1719400 -17.887471 -17.887471 -0.84402518 0.52699214 0.48479349 -3.5438612 -17.887471 0 1719500 -17.887526 -17.887526 0.37817215 -0.68586617 0.55615671 1.2642259 -17.887526 0 1719600 -17.887543 -17.887543 -0.30288637 -0.56214649 -0.21600184 -0.13051076 -17.887543 0 1719700 -17.887547 -17.887547 -0.005086286 0.13958945 -0.20465283 0.049804515 -17.887547 0 1719800 -17.887553 -17.887553 0.02645469 0.048961056 0.0096159626 0.020787052 -17.887553 0 1719900 -17.887553 -17.887553 0.0058700501 0.0017969676 9.0155516e-05 0.015723027 -17.887553 0 1720000 -17.887553 -17.887553 0.0012840673 3.2375103e-05 -0.0015477982 0.0053676249 -17.887553 0 1720100 -17.887553 -17.887553 -5.2513118e-05 -0.00050590818 -0.00037415393 0.00072252276 -17.887553 0 1720200 -17.887553 -17.887553 -1.7178939e-06 2.9318728e-05 -6.8548114e-06 -2.7617598e-05 -17.887553 0 1720238 -17.887553 -17.887553 1.62487e-07 8.7543388e-07 2.3798277e-06 -2.7678006e-06 -17.887553 0 Loop time of 2.52028 on 1 procs for 869 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 = -17.8868551615 -17.8875528712 -17.8875528712 Force two-norm initial, final = 0.134629 1.67562e-08 Force max component initial, final = 0.119995 1.17444e-08 Final line search alpha, max atom move = 1 1.17444e-08 Iterations, force evaluations = 869 1737 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3897 | 2.3897 | 2.3897 | 0.0 | 94.82 Neigh | 0.036022 | 0.036022 | 0.036022 | 0.0 | 1.43 Comm | 0.023579 | 0.023579 | 0.023579 | 0.0 | 0.94 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.01 Modify | 0.00088429 | 0.00088429 | 0.00088429 | 0.0 | 0.04 Other | | 0.06989 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1720238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720238 -17.892024 -17.892024 -5.1704069 -12.067275 10.447531 -13.891476 -17.892024 0 1720300 -17.89219 -17.89219 -0.54838946 -0.008881506 -0.16926541 -1.4670215 -17.89219 0 1720400 -17.892193 -17.892193 -0.056431513 0.11460101 -0.20216703 -0.081728515 -17.892193 0 1720500 -17.892194 -17.892194 -0.056596894 0.10895049 0.025248234 -0.3039894 -17.892194 0 1720600 -17.892195 -17.892195 0.063070928 0.06047477 0.069705344 0.059032668 -17.892195 0 1720700 -17.892195 -17.892195 -0.0010572043 -0.018719441 -0.0037185816 0.019266409 -17.892195 0 1720800 -17.892195 -17.892195 -0.00038625411 -0.0026400105 0.012815874 -0.011334625 -17.892195 0 1720826 -17.892195 -17.892195 -0.00031563194 -0.00084951285 0.00038894121 -0.00048632417 -17.892195 0 Loop time of 2.06082 on 1 procs for 588 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.892023711 -17.8921950814 -17.8921950814 Force two-norm initial, final = 0.0904973 6.23877e-06 Force max component initial, final = 0.0589193 3.60335e-06 Final line search alpha, max atom move = 1 3.60335e-06 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9737 | 1.9737 | 1.9737 | 0.0 | 95.77 Neigh | 0.010022 | 0.010022 | 0.010022 | 0.0 | 0.49 Comm | 0.015306 | 0.015306 | 0.015306 | 0.0 | 0.74 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.01 Modify | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.03 Other | | 0.06107 | | | 2.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15576 ave 15576 max 15576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15576 Ave neighs/atom = 134.276 Neighbor list builds = 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 : 1720826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720826 -17.891946 -17.891946 0.29083898 -12.237703 12.353243 0.75697675 -17.891946 0 1720900 -17.891961 -17.891961 0.0042255146 0.0015545193 0.0061985958 0.0049234286 -17.891961 0 1721000 -17.891961 -17.891961 -0.0071806648 -0.002904006 -0.010871243 -0.007766746 -17.891961 0 1721100 -17.891961 -17.891961 0.00015662458 0.00015433381 -0.00041332251 0.00072886244 -17.891961 0 1721176 -17.891961 -17.891961 -0.00023501028 3.5252162e-05 -0.0006475837 -9.2699312e-05 -17.891961 0 Loop time of 1.24222 on 1 procs for 350 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8919460859 -17.8919606961 -17.8919606961 Force two-norm initial, final = 0.0738135 2.83296e-06 Force max component initial, final = 0.0523871 2.74552e-06 Final line search alpha, max atom move = 1 2.74552e-06 Iterations, force evaluations = 350 700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.18 | 1.18 | 1.18 | 0.0 | 94.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014492 | 0.014492 | 0.014492 | 0.0 | 1.17 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.00035143 | 0.00035143 | 0.00035143 | 0.0 | 0.03 Other | | 0.04729 | | | 3.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 1:12:26 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 Created orthogonal box = (0 0 0) to (7.55021 4.35912 206.434) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.067 8.71824 10.6776 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 = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -17.541819 -17.541819 384.95705 -29.911736 -29.911736 1214.6946 -17.541819 0 100 -17.82132 -17.82132 -5.2486619 -9.7278948 -4.2833369 -1.7347539 -17.82132 0 200 -17.822847 -17.822847 -0.080414568 -0.39376685 0.10975296 0.042770185 -17.822847 0 300 -17.823882 -17.823882 -3.2724277 -3.3518155 -0.61998762 -5.8454802 -17.823882 0 400 -17.823936 -17.823936 -0.72465076 -0.67633066 -1.0381353 -0.45948629 -17.823936 0 500 -17.823945 -17.823945 -0.18363073 0.036144758 -0.43899225 -0.14804471 -17.823945 0 600 -17.823947 -17.823947 -0.0060733653 0.26384551 0.077807888 -0.3598735 -17.823947 0 700 -17.823949 -17.823949 0.11818364 0.040153336 0.23524494 0.079152657 -17.823949 0 800 -17.823949 -17.823949 0.016947898 0.01527439 0.020822521 0.014746784 -17.823949 0 900 -17.823949 -17.823949 -0.022107852 -0.022703527 -0.016577473 -0.027042557 -17.823949 0 1000 -17.823949 -17.823949 0.054122333 0.05218256 0.070910135 0.039274305 -17.823949 0 1100 -17.830943 -17.830943 12.703528 -24.470455 55.696574 6.8844656 -17.830943 0 1200 -17.872303 -17.872303 -4.0341332 -3.1095926 -10.117075 1.1242683 -17.872303 0 1300 -17.878011 -17.878011 1.6305853 1.6911071 1.6892906 1.5113583 -17.878011 0 1400 -17.883617 -17.883617 1.7030923 1.9193743 3.6023387 -0.41243614 -17.883617 0 1500 -17.884999 -17.884999 -1.9432197 1.6465687 -5.4613173 -2.0149105 -17.884999 0 1600 -17.887118 -17.887118 -1.5035131 -1.3008508 -1.688369 -1.5213195 -17.887118 0 1700 -17.887694 -17.887694 -0.67030319 -0.41731547 -0.19835013 -1.395244 -17.887694 0 1800 -17.887991 -17.887991 -0.15135093 -0.37599831 -0.35022087 0.27216639 -17.887991 0 1900 -17.888108 -17.888108 0.38834035 1.3281419 -0.22644681 0.063325988 -17.888108 0 2000 -17.888353 -17.888353 0.023212191 0.37883466 -0.30002089 -0.0091772012 -17.888353 0 2100 -17.888424 -17.888424 -0.083953094 -0.11163488 -0.12821633 -0.012008072 -17.888424 0 2200 -17.888458 -17.888458 0.041952622 0.022010505 -0.060323483 0.16417085 -17.888458 0 2300 -17.888467 -17.888467 0.0022477896 -0.031059952 0.026576657 0.011226663 -17.888467 0 2400 -17.888467 -17.888467 0.057843651 0.19028549 -0.024302048 0.0075475094 -17.888467 0 2500 -17.888468 -17.888468 -0.0016615071 0.0034381204 -0.0039138641 -0.0045087776 -17.888468 0 2600 -17.888468 -17.888468 0.0045794328 0.020516016 0.011675356 -0.018453073 -17.888468 0 2700 -17.888468 -17.888468 0.0011529818 0.0012746187 0.00094118394 0.0012431429 -17.888468 0 2800 -17.888468 -17.888468 0.0043317521 0.0018499906 0.0028453343 0.0082999313 -17.888468 0 2900 -17.888468 -17.888468 -0.00069654928 -0.0014284012 0.00045053239 -0.001111779 -17.888468 0 2978 -17.888468 -17.888468 -0.00048009767 0.00025691084 -0.00039906847 -0.0012981354 -17.888468 0 Loop time of 10.0426 on 1 procs for 2978 steps with 116 atoms 63.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.5418190015 -17.8884677374 -17.8884677374 Force two-norm initial, final = 5.35299 7.59417e-06 Force max component initial, final = 5.15105 5.5048e-06 Final line search alpha, max atom move = 1 5.5048e-06 Iterations, force evaluations = 2978 5945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9455 | 8.9455 | 8.9455 | 0.0 | 89.08 Neigh | 0.61055 | 0.61055 | 0.61055 | 0.0 | 6.08 Comm | 0.16218 | 0.16218 | 0.16218 | 0.0 | 1.61 Output | 0.0076599 | 0.0076599 | 0.0076599 | 0.0 | 0.08 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3167 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 865 Dangerous builds = 559 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2978 -17.541228 -17.541228 380.97169 79.98873 -135.66779 1198.5941 -17.541228 0 3000 -17.804336 -17.804336 -4.8698682 2.6000695 -5.195003 -12.014671 -17.804336 0 3100 -17.815417 -17.815417 4.3572812 3.4332732 5.6061056 4.0324648 -17.815417 0 3200 -17.821574 -17.821574 1.019076 -9.861496 16.530891 -3.6121669 -17.821574 0 3300 -17.842051 -17.842051 -48.639765 -53.123417 -4.1161758 -88.679702 -17.842051 0 3400 -17.869438 -17.869438 0.51591054 -1.0971126 -5.3104695 7.9553138 -17.869438 0 3500 -17.885873 -17.885873 -1.6509371 4.3785107 -9.8642254 0.53290328 -17.885873 0 3600 -17.88871 -17.88871 -6.1039511 1.5029753 -14.209916 -5.6049128 -17.88871 0 3700 -17.890086 -17.890086 3.5121633 -0.026997116 -1.154534 11.718021 -17.890086 0 3800 -17.891842 -17.891842 1.5270703 -0.35465193 3.5020015 1.4338615 -17.891842 0 3900 -17.89227 -17.89227 -0.29153286 -0.16196461 -0.60572016 -0.10691381 -17.89227 0 4000 -17.892635 -17.892635 0.16880849 0.20443114 0.17177577 0.13021855 -17.892635 0 4100 -17.892638 -17.892638 0.21001803 0.37895489 0.22792331 0.023175875 -17.892638 0 4200 -17.892638 -17.892638 -0.06894833 -0.098570246 0.017654395 -0.12592914 -17.892638 0 4300 -17.892638 -17.892638 -0.023354553 -0.081919522 -0.066733444 0.078589307 -17.892638 0 4400 -17.892639 -17.892639 0.0036560056 0.032510752 -0.032897897 0.011355162 -17.892639 0 4500 -17.892639 -17.892639 0.011829939 0.0028525847 0.010513809 0.022123424 -17.892639 0 4600 -17.892639 -17.892639 -0.012358543 0.0037077619 0.00028163131 -0.041065021 -17.892639 0 4700 -17.892639 -17.892639 0.0030347232 0.0040990121 -0.0062259226 0.01123108 -17.892639 0 4800 -17.892639 -17.892639 0.02337653 0.030616686 0.030603974 0.008908931 -17.892639 0 4900 -17.892639 -17.892639 0.026200933 0.034671249 0.034287005 0.0096445456 -17.892639 0 5000 -17.892639 -17.892639 0.009459049 0.012007459 0.012456267 0.003913421 -17.892639 0 5100 -17.892639 -17.892639 0.0013333816 0.0015190478 0.0013727618 0.0011083352 -17.892639 0 5200 -17.892639 -17.892639 2.1516786e-05 -0.00013022306 -1.6167768e-06 0.00019639019 -17.892639 0 5284 -17.892639 -17.892639 0.00018010165 0.00018223566 0.00029867285 5.9396437e-05 -17.892639 0 Loop time of 7.80833 on 1 procs for 2306 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 = -17.5412278489 -17.8926387137 -17.8926387137 Force two-norm initial, final = 5.31935 1.66023e-06 Force max component initial, final = 5.08351 1.26939e-06 Final line search alpha, max atom move = 1 1.26939e-06 Iterations, force evaluations = 2306 4605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8759 | 6.8759 | 6.8759 | 0.0 | 88.06 Neigh | 0.41874 | 0.41874 | 0.41874 | 0.0 | 5.36 Comm | 0.12342 | 0.12342 | 0.12342 | 0.0 | 1.58 Output | 0.00048733 | 0.00048733 | 0.00048733 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3898 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 684 Dangerous builds = 451 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5284 -17.892579 -17.892579 0.069226093 -2.0115155 2.0364147 0.18277906 -17.892579 0 5300 -17.892579 -17.892579 0.00022018021 0.021661064 0.0093280458 -0.030328569 -17.892579 0 5400 -17.892579 -17.892579 -2.1508893e-05 -0.00056998125 -0.00020848272 0.00071393729 -17.892579 0 5463 -17.892579 -17.892579 5.998323e-05 0.0001704358 6.1893064e-05 -5.2379175e-05 -17.892579 0 Loop time of 0.747922 on 1 procs for 179 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 = -17.8925790418 -17.892579453 -17.892579453 Force two-norm initial, final = 0.0121641 9.87715e-07 Force max component initial, final = 0.00863582 7.22801e-07 Final line search alpha, max atom move = 1 7.22801e-07 Iterations, force evaluations = 179 357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72981 | 0.72981 | 0.72981 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040987 | 0.0040987 | 0.0040987 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.03 Other | | 0.01379 | | | 1.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5463 -17.892405 -17.892405 0.20174913 -1.9868274 2.0588704 0.53320444 -17.892405 0 5500 -17.892406 -17.892406 -0.0210422 -0.011838079 -0.036713932 -0.01457459 -17.892406 0 5600 -17.892406 -17.892406 -0.0099095338 -0.0063744847 -0.013332757 -0.01002136 -17.892406 0 5700 -17.892406 -17.892406 -0.0010506094 -0.001621627 0.0024012302 -0.0039314316 -17.892406 0 5800 -17.892406 -17.892406 -0.00033547215 -0.0030003745 0.00047980075 0.0015141573 -17.892406 0 5900 -17.892406 -17.892406 -9.01005e-05 -6.8661668e-05 -0.00021862291 1.6983075e-05 -17.892406 0 6000 -17.892406 -17.892406 -1.0684525e-06 -1.954451e-06 -1.3012117e-06 5.0305082e-08 -17.892406 0 6100 -17.892406 -17.892406 -3.4637087e-07 -2.1419408e-07 -1.3280615e-06 5.0314298e-07 -17.892406 0 6177 -17.892406 -17.892406 -2.7194537e-07 3.9768774e-08 9.1116158e-08 -9.4672105e-07 -17.892406 0 Loop time of 2.14771 on 1 procs for 714 steps with 116 atoms 65.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.892405162 -17.8924057708 -17.8924057708 Force two-norm initial, final = 0.0123505 4.04517e-09 Force max component initial, final = 0.00873106 4.01476e-09 Final line search alpha, max atom move = 1 4.01476e-09 Iterations, force evaluations = 714 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0507 | 2.0507 | 2.0507 | 0.0 | 95.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015835 | 0.015835 | 0.015835 | 0.0 | 0.74 Output | 0.00011301 | 0.00011301 | 0.00011301 | 0.0 | 0.01 Modify | 0.00069642 | 0.00069642 | 0.00069642 | 0.0 | 0.03 Other | | 0.08037 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6177 -17.892123 -17.892123 0.32718128 -1.9583788 2.0759032 0.86401952 -17.892123 0 6200 -17.892124 -17.892124 -0.17142542 -0.18522016 -0.093112855 -0.23594323 -17.892124 0 6300 -17.892124 -17.892124 -0.01182177 -0.021292279 -0.010880318 -0.0032927135 -17.892124 0 6400 -17.892124 -17.892124 -0.00055444598 -0.00047664954 -0.00070467306 -0.00048201536 -17.892124 0 6500 -17.892124 -17.892124 -0.00017615658 -0.00032616387 -0.00020909428 6.7883972e-06 -17.892124 0 6550 -17.892124 -17.892124 -0.00020435156 -0.0010888818 0.001442705 -0.00096687786 -17.892124 0 Loop time of 0.903762 on 1 procs for 373 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 = -17.8921231943 -17.8921241648 -17.8921241648 Force two-norm initial, final = 0.0126659 8.70626e-06 Force max component initial, final = 0.00880334 6.11792e-06 Final line search alpha, max atom move = 1 6.11792e-06 Iterations, force evaluations = 373 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87068 | 0.87068 | 0.87068 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0075932 | 0.0075932 | 0.0075932 | 0.0 | 0.84 Output | 6.7234e-05 | 6.7234e-05 | 6.7234e-05 | 0.0 | 0.01 Modify | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.04 Other | | 0.02507 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6550 -17.89174 -17.89174 0.44480468 -1.9273435 2.0888791 1.1728785 -17.89174 0 6600 -17.891741 -17.891741 0.070578679 0.030935199 0.2238293 -0.043028463 -17.891741 0 6700 -17.891742 -17.891742 -0.00049043168 0.0013528487 -0.0048596523 0.0020355086 -17.891742 0 6800 -17.891742 -17.891742 -0.00063745497 -0.00078637063 -0.00022741839 -0.00089857588 -17.891742 0 6900 -17.891742 -17.891742 -3.7902168e-05 -0.00031857198 -0.00020924618 0.00041411165 -17.891742 0 7000 -17.891742 -17.891742 1.9953616e-05 2.2490864e-05 2.4230171e-05 1.3139812e-05 -17.891742 0 7100 -17.891742 -17.891742 5.0326145e-06 4.3421584e-06 4.4051014e-06 6.3505838e-06 -17.891742 0 7200 -17.891742 -17.891742 2.5819835e-09 -2.1014948e-08 -1.4483532e-08 4.324443e-08 -17.891742 0 7257 -17.891742 -17.891742 5.1602768e-09 7.4613764e-09 2.450684e-09 5.5687699e-09 -17.891742 0 Loop time of 2.03707 on 1 procs for 707 steps with 116 atoms 69.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8917400902 -17.8917415543 -17.8917415543 Force two-norm initial, final = 0.0130764 4.80634e-11 Force max component initial, final = 0.00885845 3.16438e-11 Final line search alpha, max atom move = 0.5 1.58219e-11 Iterations, force evaluations = 707 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9532 | 1.9532 | 1.9532 | 0.0 | 95.88 Neigh | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.03 Comm | 0.016276 | 0.016276 | 0.016276 | 0.0 | 0.80 Output | 0.00016046 | 0.00016046 | 0.00016046 | 0.0 | 0.01 Modify | 0.00066161 | 0.00066161 | 0.00066161 | 0.0 | 0.03 Other | | 0.0661 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7257 -17.891263 -17.891263 0.55477141 -1.891011 2.0934733 1.461852 -17.891263 0 7300 -17.891265 -17.891265 0.046945784 0.017654969 0.061305945 0.061876437 -17.891265 0 7400 -17.891265 -17.891265 0.0041005434 0.014521925 0.011204062 -0.013424357 -17.891265 0 7500 -17.891265 -17.891265 -0.0049867924 -0.0063968616 -0.0042200982 -0.0043434174 -17.891265 0 7600 -17.891265 -17.891265 0.0027160921 0.00039173048 0.0034803665 0.0042761793 -17.891265 0 7700 -17.891265 -17.891265 -0.0004313771 -0.00031083892 0.00023322741 -0.0012165198 -17.891265 0 7800 -17.891265 -17.891265 3.1162924e-05 1.1598433e-05 2.3113621e-05 5.8776718e-05 -17.891265 0 7900 -17.891265 -17.891265 -1.0385457e-05 -6.3608153e-06 3.1727434e-06 -2.7968298e-05 -17.891265 0 7927 -17.891265 -17.891265 4.7637631e-06 1.3676944e-06 4.757983e-06 8.1656118e-06 -17.891265 0 Loop time of 2.04675 on 1 procs for 670 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8912631182 -17.8912651693 -17.8912651693 Force two-norm initial, final = 0.0135305 4.05153e-08 Force max component initial, final = 0.00887804 3.46287e-08 Final line search alpha, max atom move = 1 3.46287e-08 Iterations, force evaluations = 670 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9813 | 1.9813 | 1.9813 | 0.0 | 96.80 Neigh | 0.00068307 | 0.00068307 | 0.00068307 | 0.0 | 0.03 Comm | 0.015049 | 0.015049 | 0.015049 | 0.0 | 0.74 Output | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.01 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.03 Other | | 0.04896 | | | 2.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7927 -17.890708 -17.890708 1.0282238 -0.85814372 2.0941736 1.8486415 -17.890708 0 8000 -17.890711 -17.890711 -0.02911983 -0.028032584 -0.039860185 -0.019466722 -17.890711 0 8100 -17.890711 -17.890711 -0.020219011 -0.030952717 0.020864251 -0.050568568 -17.890711 0 8200 -17.890711 -17.890711 -0.029839413 -0.044402198 0.00039047632 -0.045506516 -17.890711 0 8300 -17.890711 -17.890711 0.0067327984 -0.014608957 0.022516114 0.012291239 -17.890711 0 8400 -17.890711 -17.890711 -0.00027861647 -0.00046443387 -0.00065059865 0.00027918311 -17.890711 0 8486 -17.890711 -17.890711 -0.00010303472 -0.00016837529 -4.8015639e-05 -9.271322e-05 -17.890711 0 Loop time of 1.84305 on 1 procs for 559 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 = -17.8907084199 -17.8907113148 -17.8907113148 Force two-norm initial, final = 0.0124898 9.10575e-07 Force max component initial, final = 0.00888115 7.14101e-07 Final line search alpha, max atom move = 1 7.14101e-07 Iterations, force evaluations = 559 1117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7348 | 1.7348 | 1.7348 | 0.0 | 94.13 Neigh | 0.00065398 | 0.00065398 | 0.00065398 | 0.0 | 0.04 Comm | 0.029122 | 0.029122 | 0.029122 | 0.0 | 1.58 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.00 Modify | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.03 Other | | 0.07782 | | | 4.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8486 -17.890077 -17.890077 0.74398311 -1.8241535 2.0884063 1.9676965 -17.890077 0 8500 -17.89008 -17.89008 -0.069311281 0.039931319 0.27425684 -0.52212201 -17.89008 0 8600 -17.89008 -17.89008 0.0075370597 0.00060127447 0.0070106098 0.014999295 -17.89008 0 8700 -17.89008 -17.89008 1.7738927e-05 -0.0019620818 -0.00029060204 0.0023059006 -17.89008 0 8800 -17.89008 -17.89008 -0.0048828326 -0.0099472809 -0.005342477 0.00064126019 -17.89008 0 8893 -17.89008 -17.89008 0.00018246683 5.5873939e-05 5.6767006e-05 0.00043475955 -17.89008 0 Loop time of 1.91026 on 1 procs for 407 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 = -17.8900769157 -17.8900803042 -17.8900803042 Force two-norm initial, final = 0.0145142 1.95994e-06 Force max component initial, final = 0.00885695 1.84381e-06 Final line search alpha, max atom move = 1 1.84381e-06 Iterations, force evaluations = 407 811 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8023 | 1.8023 | 1.8023 | 0.0 | 94.35 Neigh | 0.00094509 | 0.00094509 | 0.00094509 | 0.0 | 0.05 Comm | 0.026347 | 0.026347 | 0.026347 | 0.0 | 1.38 Output | 8.1301e-05 | 8.1301e-05 | 8.1301e-05 | 0.0 | 0.00 Modify | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.03 Other | | 0.0801 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8893 -17.889374 -17.889374 0.82864395 -1.7815322 2.0791211 2.188343 -17.889374 0 8900 -17.889377 -17.889377 -0.0077248466 0.067303038 -0.10627257 0.015794994 -17.889377 0 9000 -17.889378 -17.889378 -0.038805479 -0.036676031 -0.049330272 -0.030410135 -17.889378 0 9100 -17.889378 -17.889378 0.001164061 0.00077024981 0.0013508802 0.0013710529 -17.889378 0 9200 -17.889378 -17.889378 -0.00016255316 -0.00016393576 -9.2510774e-05 -0.00023121294 -17.889378 0 9204 -17.889378 -17.889378 -0.00015057025 -0.00010532294 -9.3836577e-05 -0.00025255124 -17.889378 0 Loop time of 1.16931 on 1 procs for 311 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 = -17.8893738485 -17.8893779369 -17.8893779369 Force two-norm initial, final = 0.0149782 1.36241e-06 Force max component initial, final = 0.00928098 1.07109e-06 Final line search alpha, max atom move = 1 1.07109e-06 Iterations, force evaluations = 311 622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1071 | 1.1071 | 1.1071 | 0.0 | 94.68 Neigh | 0.00097299 | 0.00097299 | 0.00097299 | 0.0 | 0.08 Comm | 0.0074162 | 0.0074162 | 0.0074162 | 0.0 | 0.63 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.03 Other | | 0.0534 | | | 4.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9204 -17.888607 -17.888607 0.90414048 -1.7376452 2.0648668 2.3851998 -17.888607 0 9300 -17.888612 -17.888612 -0.013210604 -0.033306825 0.055946664 -0.062271651 -17.888612 0 9400 -17.888612 -17.888612 -0.00285489 0.0059150084 -0.020104747 0.005625069 -17.888612 0 9500 -17.888612 -17.888612 -0.00084816078 -0.0018953747 0.00089350313 -0.0015426108 -17.888612 0 9600 -17.888612 -17.888612 -0.00016548671 -0.00025756292 -0.00014860772 -9.0289494e-05 -17.888612 0 9700 -17.888612 -17.888612 -4.4578062e-05 -3.1827397e-05 -5.3672249e-05 -4.8234541e-05 -17.888612 0 9800 -17.888612 -17.888612 -4.2742542e-07 -4.5504992e-07 -6.7319577e-07 -1.5403056e-07 -17.888612 0 9814 -17.888612 -17.888612 -1.0131641e-07 -8.4720439e-08 -8.4450539e-08 -1.3477827e-07 -17.888612 0 Loop time of 1.49418 on 1 procs for 610 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 = -17.8886069337 -17.8886117032 -17.8886117032 Force two-norm initial, final = 0.0154058 8.06659e-10 Force max component initial, final = 0.0101161 5.71616e-10 Final line search alpha, max atom move = 1 5.71616e-10 Iterations, force evaluations = 610 1217 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4309 | 1.4309 | 1.4309 | 0.0 | 95.77 Neigh | 0.00097108 | 0.00097108 | 0.00097108 | 0.0 | 0.06 Comm | 0.014093 | 0.014093 | 0.014093 | 0.0 | 0.94 Output | 0.00010991 | 0.00010991 | 0.00010991 | 0.0 | 0.01 Modify | 0.00066352 | 0.00066352 | 0.00066352 | 0.0 | 0.04 Other | | 0.04743 | | | 3.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9814 -17.887784 -17.887784 0.97169308 -1.6921768 2.046445 2.5608111 -17.887784 0 9900 -17.887789 -17.887789 0.046445909 0.11045337 -0.048082008 0.076966371 -17.887789 0 10000 -17.887789 -17.887789 0.037367421 0.029010195 -0.0051488518 0.088240921 -17.887789 0 10100 -17.887789 -17.887789 0.0016587156 -0.0041075659 0.0034425286 0.0056411841 -17.887789 0 10200 -17.887789 -17.887789 -0.00016052305 -0.00084090937 -0.00061779376 0.00097713398 -17.887789 0 10300 -17.887789 -17.887789 -2.4336004e-05 -1.5687316e-06 -0.00013513006 6.3690775e-05 -17.887789 0 10346 -17.887789 -17.887789 4.0473019e-06 -4.8647933e-06 -8.8010116e-06 2.5807711e-05 -17.887789 0 Loop time of 1.17471 on 1 procs for 532 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 = -17.8877835376 -17.8877889613 -17.8877889613 Force two-norm initial, final = 0.0157927 1.17732e-07 Force max component initial, final = 0.0108612 1.09457e-07 Final line search alpha, max atom move = 1 1.09457e-07 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1225 | 1.1225 | 1.1225 | 0.0 | 95.56 Neigh | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.06 Comm | 0.011819 | 0.011819 | 0.011819 | 0.0 | 1.01 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.01 Modify | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.05 Other | | 0.03905 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10346 -17.886911 -17.886911 1.0308391 -1.6457688 2.0237729 2.7145131 -17.886911 0 10400 -17.886917 -17.886917 0.012237179 0.0020492371 0.016326198 0.018336102 -17.886917 0 10500 -17.886917 -17.886917 0.0032770852 0.012496248 0.0075217021 -0.010186694 -17.886917 0 10600 -17.886917 -17.886917 -0.0035369233 -0.0024068009 -0.0020227217 -0.0061812471 -17.886917 0 10700 -17.886917 -17.886917 -0.0015680915 -0.0018611533 -0.0017909782 -0.001052143 -17.886917 0 10800 -17.886917 -17.886917 -0.00044789781 -0.00048134976 -0.00069672274 -0.00016562093 -17.886917 0 10900 -17.886917 -17.886917 -0.00068393831 -0.00093179055 -0.00010174523 -0.0010182791 -17.886917 0 11000 -17.886917 -17.886917 -0.00018577162 -3.9604192e-05 -0.00034036792 -0.00017734274 -17.886917 0 11005 -17.886917 -17.886917 0.00015678595 0.00031160038 0.00037091669 -0.0002121592 -17.886917 0 Loop time of 1.62359 on 1 procs for 659 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 = -17.8869108514 -17.8869168792 -17.8869168792 Force two-norm initial, final = 0.0161282 2.25957e-06 Force max component initial, final = 0.0115134 1.57321e-06 Final line search alpha, max atom move = 1 1.57321e-06 Iterations, force evaluations = 659 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5563 | 1.5563 | 1.5563 | 0.0 | 95.86 Neigh | 0.00082874 | 0.00082874 | 0.00082874 | 0.0 | 0.05 Comm | 0.015009 | 0.015009 | 0.015009 | 0.0 | 0.92 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.04 Other | | 0.05057 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11005 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11005 -17.885996 -17.885996 1.0821087 -1.5982499 1.9976421 2.846934 -17.885996 0 11100 -17.886002 -17.886002 0.0059126995 0.053161412 0.19624693 -0.23167025 -17.886002 0 11200 -17.886002 -17.886002 -0.0020473846 -0.0015016814 -0.021141694 0.016501221 -17.886002 0 11300 -17.886002 -17.886002 -0.0011464719 0.012610649 -0.00087470285 -0.015175362 -17.886002 0 11400 -17.886002 -17.886002 -0.0023727898 -0.0015675222 -0.00068910743 -0.0048617397 -17.886002 0 11459 -17.886002 -17.886002 -0.00033887438 -0.00058797677 -0.00036679115 -6.1855225e-05 -17.886002 0 Loop time of 1.04921 on 1 procs for 454 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 = -17.885995815 -17.8860023874 -17.8860023874 Force two-norm initial, final = 0.0164081 3.77297e-06 Force max component initial, final = 0.0120754 2.4941e-06 Final line search alpha, max atom move = 1 2.4941e-06 Iterations, force evaluations = 454 907 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99032 | 0.99032 | 0.99032 | 0.0 | 94.39 Neigh | 0.00097275 | 0.00097275 | 0.00097275 | 0.0 | 0.09 Comm | 0.010522 | 0.010522 | 0.010522 | 0.0 | 1.00 Output | 6.8426e-05 | 6.8426e-05 | 6.8426e-05 | 0.0 | 0.01 Modify | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.04 Other | | 0.04689 | | | 4.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11459 -17.885045 -17.885045 1.1249869 -1.5513883 1.9668493 2.9594998 -17.885045 0 11500 -17.885052 -17.885052 -0.024129818 -0.10246316 -0.016710816 0.046784523 -17.885052 0 11600 -17.885052 -17.885052 -0.0086262529 -0.021328493 0.075303074 -0.07985334 -17.885052 0 11700 -17.885052 -17.885052 0.010482918 -0.02133179 -0.036202742 0.088983286 -17.885052 0 11800 -17.885052 -17.885052 -0.0045867075 0.018826784 -0.0061818111 -0.026405096 -17.885052 0 11900 -17.885052 -17.885052 0.00017766501 0.0039282141 -0.0032197407 -0.00017547836 -17.885052 0 12000 -17.885052 -17.885052 -6.4979758e-05 0.00010440231 0.00083501822 -0.0011343598 -17.885052 0 12090 -17.885052 -17.885052 4.5971782e-05 0.00031177194 -0.0001310226 -4.2833993e-05 -17.885052 0 Loop time of 1.66497 on 1 procs for 631 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8850450896 -17.885052141 -17.885052141 Force two-norm initial, final = 0.016631 1.84937e-06 Force max component initial, final = 0.0125532 1.32253e-06 Final line search alpha, max atom move = 1 1.32253e-06 Iterations, force evaluations = 631 1261 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5715 | 1.5715 | 1.5715 | 0.0 | 94.39 Neigh | 0.0016818 | 0.0016818 | 0.0016818 | 0.0 | 0.10 Comm | 0.030601 | 0.030601 | 0.030601 | 0.0 | 1.84 Output | 0.00010061 | 0.00010061 | 0.00010061 | 0.0 | 0.01 Modify | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.04 Other | | 0.06045 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 12090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12090 -17.884065 -17.884065 1.1613024 -1.5023468 1.9337519 3.0525023 -17.884065 0 12100 -17.88407 -17.88407 -0.096618186 -0.28506214 0.22393316 -0.22872558 -17.88407 0 12200 -17.884072 -17.884072 -0.027596929 0.050685286 -0.057084589 -0.076391483 -17.884072 0 12300 -17.884072 -17.884072 -0.0010109537 -0.0086939652 -0.011314198 0.016975302 -17.884072 0 12400 -17.884072 -17.884072 0.035800063 0.018209319 0.056296248 0.032894621 -17.884072 0 12500 -17.884072 -17.884072 0.00037379417 0.00019526375 0.00017520893 0.00075090984 -17.884072 0 12600 -17.884072 -17.884072 -2.3033458e-05 -0.00053212759 -0.0002494549 0.00071248211 -17.884072 0 12615 -17.884072 -17.884072 -0.00055203786 -0.00089994356 -0.0007028089 -5.336112e-05 -17.884072 0 Loop time of 1.32415 on 1 procs for 525 steps with 116 atoms 78.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8840650468 -17.8840724916 -17.8840724916 Force two-norm initial, final = 0.0167936 4.90349e-06 Force max component initial, final = 0.0129481 3.81765e-06 Final line search alpha, max atom move = 1 3.81765e-06 Iterations, force evaluations = 525 1049 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2709 | 1.2709 | 1.2709 | 0.0 | 95.98 Neigh | 0.002135 | 0.002135 | 0.002135 | 0.0 | 0.16 Comm | 0.011716 | 0.011716 | 0.011716 | 0.0 | 0.88 Output | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.04 Other | | 0.03879 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 12615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12615 -17.883062 -17.883062 1.1895619 -1.4552507 1.8969116 3.1270248 -17.883062 0 12700 -17.883069 -17.883069 0.03496121 0.078377236 0.022131995 0.0043743977 -17.883069 0 12800 -17.883069 -17.883069 0.0080447975 -0.011358163 0.011575379 0.023917177 -17.883069 0 12900 -17.883069 -17.883069 0.0025445901 -0.0013697239 -0.00076202094 0.0097655151 -17.883069 0 13000 -17.883069 -17.883069 0.0049430815 0.0071685458 0.0037134569 0.003947242 -17.883069 0 13100 -17.883069 -17.883069 0.0020598509 0.0022834097 0.0022110326 0.0016851105 -17.883069 0 13200 -17.883069 -17.883069 0.00010903819 7.9040479e-05 0.00014503039 0.00010304369 -17.883069 0 13273 -17.883069 -17.883069 -7.4671909e-06 -1.1763597e-05 -1.671982e-05 6.0818443e-06 -17.883069 0 Loop time of 1.48757 on 1 procs for 658 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 = -17.883061692 -17.8830694674 -17.8830694674 Force two-norm initial, final = 0.0168994 9.92697e-08 Force max component initial, final = 0.0132647 7.09255e-08 Final line search alpha, max atom move = 1 7.09255e-08 Iterations, force evaluations = 658 1315 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4233 | 1.4233 | 1.4233 | 0.0 | 95.68 Neigh | 0.0023811 | 0.0023811 | 0.0023811 | 0.0 | 0.16 Comm | 0.014369 | 0.014369 | 0.014369 | 0.0 | 0.97 Output | 0.00012422 | 0.00012422 | 0.00012422 | 0.0 | 0.01 Modify | 0.00069761 | 0.00069761 | 0.00069761 | 0.0 | 0.05 Other | | 0.04669 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15582 ave 15582 max 15582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15582 Ave neighs/atom = 134.328 Neighbor list builds = 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 : 13273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13273 -17.882041 -17.882041 1.2122234 -1.4060015 1.8586246 3.1840471 -17.882041 0 13300 -17.882047 -17.882047 -0.32087438 -0.56368531 -0.40746437 0.0085265485 -17.882047 0 13400 -17.882048 -17.882048 -0.18364419 -0.2203409 -0.064857142 -0.26573453 -17.882048 0 13500 -17.882049 -17.882049 0.065859549 0.11254741 0.0085003406 0.076530897 -17.882049 0 13600 -17.882049 -17.882049 -0.025953005 -0.024901046 -0.052901337 -5.6630798e-05 -17.882049 0 13700 -17.882049 -17.882049 0.00026497423 0.00072779835 -0.00023742914 0.00030455348 -17.882049 0 13800 -17.882049 -17.882049 -1.5043793e-06 -6.9661329e-06 6.0870854e-06 -3.6340904e-06 -17.882049 0 13805 -17.882049 -17.882049 -3.6210631e-05 -7.2618372e-05 -9.0238139e-05 5.4224617e-05 -17.882049 0 Loop time of 1.06405 on 1 procs for 532 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 = -17.8820407434 -17.8820487604 -17.8820487604 Force two-norm initial, final = 0.0169468 5.54067e-07 Force max component initial, final = 0.013507 3.82804e-07 Final line search alpha, max atom move = 1 3.82804e-07 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0118 | 1.0118 | 1.0118 | 0.0 | 95.09 Neigh | 0.0023654 | 0.0023654 | 0.0023654 | 0.0 | 0.22 Comm | 0.011682 | 0.011682 | 0.011682 | 0.0 | 1.10 Output | 9.5844e-05 | 9.5844e-05 | 9.5844e-05 | 0.0 | 0.01 Modify | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.05 Other | | 0.03761 | | | 3.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 13805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13805 -17.881008 -17.881008 1.227957 -1.3577965 1.8171697 3.2244979 -17.881008 0 13900 -17.881015 -17.881015 -0.030222217 0.16904738 0.042110723 -0.30182476 -17.881015 0 14000 -17.881016 -17.881016 -0.012788806 0.046655203 -0.16104041 0.076018793 -17.881016 0 14100 -17.881016 -17.881016 -0.055646563 -0.092674343 -0.026712603 -0.047552745 -17.881016 0 14200 -17.881016 -17.881016 -0.0031785775 -0.010317564 -0.0037420719 0.0045239028 -17.881016 0 14300 -17.881016 -17.881016 -0.0014459421 -0.0009547667 0.0050895304 -0.0084725901 -17.881016 0 14400 -17.881016 -17.881016 0.0031365488 0.0036293445 -0.00021988851 0.0060001904 -17.881016 0 14500 -17.881016 -17.881016 -2.8507229e-05 -0.00027867039 0.00046968444 -0.00027653574 -17.881016 0 14573 -17.881016 -17.881016 1.7395642e-06 4.5437402e-06 -2.933513e-06 3.6084656e-06 -17.881016 0 Loop time of 2.78471 on 1 procs for 768 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8810075361 -17.8810157203 -17.8810157203 Force two-norm initial, final = 0.0169381 3.17861e-08 Force max component initial, final = 0.0136791 1.92769e-08 Final line search alpha, max atom move = 1 1.92769e-08 Iterations, force evaluations = 768 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6613 | 2.6613 | 2.6613 | 0.0 | 95.57 Neigh | 0.0013819 | 0.0013819 | 0.0013819 | 0.0 | 0.05 Comm | 0.033522 | 0.033522 | 0.033522 | 0.0 | 1.20 Output | 0.00012112 | 0.00012112 | 0.00012112 | 0.0 | 0.00 Modify | 0.00078058 | 0.00078058 | 0.00078058 | 0.0 | 0.03 Other | | 0.08765 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 14573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14573 -17.879967 -17.879967 1.2377746 -1.3096519 1.7737164 3.2492592 -17.879967 0 14600 -17.879974 -17.879974 -0.26798133 -0.30646276 0.075031539 -0.57251276 -17.879974 0 14700 -17.879975 -17.879975 -0.021673269 -0.028167551 -0.11738586 0.080533607 -17.879975 0 14800 -17.879975 -17.879975 0.011181168 0.0079352404 0.071955619 -0.046347356 -17.879975 0 14900 -17.879975 -17.879975 -0.0037224837 -0.032833503 0.0096533386 0.012012713 -17.879975 0 15000 -17.879975 -17.879975 -0.024898925 -0.0090964632 -0.028204525 -0.037395786 -17.879975 0 15100 -17.879975 -17.879975 -0.0067767509 0.0007545265 -0.0072679575 -0.013816822 -17.879975 0 15200 -17.879975 -17.879975 -0.0053728568 0.0026180095 -0.005570046 -0.013166534 -17.879975 0 15300 -17.879975 -17.879975 0.0014902753 0.0079262719 0.0001299011 -0.0035853472 -17.879975 0 15400 -17.879975 -17.879975 0.00052693953 0.00026663539 0.0007175009 0.00059668228 -17.879975 0 15500 -17.879975 -17.879975 -5.7047515e-06 -0.00010058239 2.7248553e-05 5.6219586e-05 -17.879975 0 15507 -17.879975 -17.879975 -8.3490562e-05 -0.00010269112 -9.6260358e-05 -5.1520209e-05 -17.879975 0 Loop time of 3.15691 on 1 procs for 934 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 = -17.8799670778 -17.8799753538 -17.8799753538 Force two-norm initial, final = 0.0168754 6.48143e-07 Force max component initial, final = 0.0137847 4.35685e-07 Final line search alpha, max atom move = 1 4.35685e-07 Iterations, force evaluations = 934 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9939 | 2.9939 | 2.9939 | 0.0 | 94.84 Neigh | 0.0016668 | 0.0016668 | 0.0016668 | 0.0 | 0.05 Comm | 0.020474 | 0.020474 | 0.020474 | 0.0 | 0.65 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.01 Modify | 0.00095987 | 0.00095987 | 0.00095987 | 0.0 | 0.03 Other | | 0.1397 | | | 4.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 15507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15507 -17.878924 -17.878924 1.2418611 -1.2619802 1.7281647 3.2593989 -17.878924 0 15600 -17.878932 -17.878932 0.051482845 0.11141401 0.028104292 0.01493023 -17.878932 0 15700 -17.878932 -17.878932 -0.010985218 0.0056310783 -0.022980827 -0.015605905 -17.878932 0 15800 -17.878932 -17.878932 0.0022420081 0.011204592 -0.0049091391 0.0004305713 -17.878932 0 15900 -17.878932 -17.878932 -0.007822156 -0.00097047496 -0.010748046 -0.011747947 -17.878932 0 16000 -17.878932 -17.878932 -5.913816e-05 -0.00021733906 0.0016198995 -0.0015799749 -17.878932 0 16100 -17.878932 -17.878932 0.00069324481 0.00077755605 0.0008741437 0.00042803467 -17.878932 0 16200 -17.878932 -17.878932 3.5245343e-05 6.6720514e-05 -1.8085176e-05 5.710069e-05 -17.878932 0 16217 -17.878932 -17.878932 1.4121619e-05 1.4095161e-05 1.4578301e-05 1.3691395e-05 -17.878932 0 Loop time of 1.82547 on 1 procs for 710 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 = -17.8789240319 -17.8789323281 -17.8789323281 Force two-norm initial, final = 0.0167611 1.11286e-07 Force max component initial, final = 0.0138282 6.18503e-08 Final line search alpha, max atom move = 1 6.18503e-08 Iterations, force evaluations = 710 1419 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7564 | 1.7564 | 1.7564 | 0.0 | 96.22 Neigh | 0.0020828 | 0.0020828 | 0.0020828 | 0.0 | 0.11 Comm | 0.015615 | 0.015615 | 0.015615 | 0.0 | 0.86 Output | 0.00012469 | 0.00012469 | 0.00012469 | 0.0 | 0.01 Modify | 0.00067782 | 0.00067782 | 0.00067782 | 0.0 | 0.04 Other | | 0.05059 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16217 -17.877883 -17.877883 1.2408928 -1.2144467 1.6811251 3.2559998 -17.877883 0 16300 -17.877891 -17.877891 0.24976955 0.079939748 0.19228787 0.47708102 -17.877891 0 16400 -17.877891 -17.877891 0.0044326887 0.015422407 0.0079274386 -0.01005178 -17.877891 0 16500 -17.877891 -17.877891 0.001667059 -0.0020269338 0.0013165541 0.0057115566 -17.877891 0 16600 -17.877891 -17.877891 0.0010672842 0.0019505204 -0.00029253757 0.0015438699 -17.877891 0 16700 -17.877891 -17.877891 -0.00067467017 -0.0048650869 -0.0023226079 0.0051636843 -17.877891 0 16800 -17.877891 -17.877891 -0.0022129662 -0.0024742955 -0.0013057926 -0.0028588105 -17.877891 0 16882 -17.877891 -17.877891 7.9035984e-05 -0.00046315217 0.00070702234 -6.7622212e-06 -17.877891 0 Loop time of 2.57026 on 1 procs for 665 steps with 116 atoms 53.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8778827286 -17.8778909779 -17.8778909779 Force two-norm initial, final = 0.0165987 4.83042e-06 Force max component initial, final = 0.0138142 2.99975e-06 Final line search alpha, max atom move = 1 2.99975e-06 Iterations, force evaluations = 665 1329 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4412 | 2.4412 | 2.4412 | 0.0 | 94.98 Neigh | 0.0021091 | 0.0021091 | 0.0021091 | 0.0 | 0.08 Comm | 0.02781 | 0.02781 | 0.02781 | 0.0 | 1.08 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.00 Modify | 0.00076437 | 0.00076437 | 0.00076437 | 0.0 | 0.03 Other | | 0.09831 | | | 3.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16882 -17.876847 -17.876847 1.2350156 -1.1679285 1.633185 3.2397902 -17.876847 0 16900 -17.876854 -17.876854 -0.13813436 -0.8474501 0.39062182 0.042425208 -17.876854 0 17000 -17.876855 -17.876855 0.039270959 0.0035829764 0.05998291 0.054246992 -17.876855 0 17100 -17.876855 -17.876855 0.00016230724 -0.0038475822 -0.01649265 0.020827154 -17.876855 0 17200 -17.876855 -17.876855 4.3104749e-05 0.001708546 -0.0013805219 -0.00019870988 -17.876855 0 17300 -17.876855 -17.876855 -6.6491401e-05 -0.00020211893 4.3778994e-06 -1.7331697e-06 -17.876855 0 17400 -17.876855 -17.876855 -2.5124221e-05 1.2246865e-06 5.858934e-06 -8.2456285e-05 -17.876855 0 17414 -17.876855 -17.876855 -1.4276132e-05 -8.7889155e-05 -2.8051425e-05 7.3112184e-05 -17.876855 0 Loop time of 2.08491 on 1 procs for 532 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 = -17.8768471751 -17.8768553172 -17.8768553172 Force two-norm initial, final = 0.0163918 5.4374e-07 Force max component initial, final = 0.013746 3.72924e-07 Final line search alpha, max atom move = 1 3.72924e-07 Iterations, force evaluations = 532 1063 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9951 | 1.9951 | 1.9951 | 0.0 | 95.69 Neigh | 0.0023482 | 0.0023482 | 0.0023482 | 0.0 | 0.11 Comm | 0.02863 | 0.02863 | 0.02863 | 0.0 | 1.37 Output | 0.00011706 | 0.00011706 | 0.00011706 | 0.0 | 0.01 Modify | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.03 Other | | 0.05818 | | | 2.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17414 -17.875821 -17.875821 1.2244524 -1.1210242 1.5825267 3.2118546 -17.875821 0 17500 -17.875829 -17.875829 -0.010276068 -0.026318291 -0.007072229 0.0025623165 -17.875829 0 17600 -17.875829 -17.875829 -0.01297125 0.014551436 -0.013373415 -0.040091772 -17.875829 0 17700 -17.875829 -17.875829 0.00047835919 0.0013353907 0.0002431413 -0.00014345437 -17.875829 0 17800 -17.875829 -17.875829 9.6867334e-05 -2.5974637e-05 0.00034766801 -3.1091371e-05 -17.875829 0 17900 -17.875829 -17.875829 2.0561996e-05 -0.00010162266 6.2250283e-05 0.00010105837 -17.875829 0 18000 -17.875829 -17.875829 -2.2402003e-06 -1.1611922e-06 -1.2691558e-05 7.1321492e-06 -17.875829 0 18100 -17.875829 -17.875829 -5.5617019e-08 8.0945797e-08 -1.4598307e-07 -1.0181378e-07 -17.875829 0 18120 -17.875829 -17.875829 -2.7256828e-10 -3.1394575e-10 2.2804062e-10 -7.3179971e-10 -17.875829 0 Loop time of 1.97643 on 1 procs for 706 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8758210713 -17.875829049 -17.875829049 Force two-norm initial, final = 0.0161389 1.3376e-10 Force max component initial, final = 0.0136279 3.17809e-11 Final line search alpha, max atom move = 0.5 1.58905e-11 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8896 | 1.8896 | 1.8896 | 0.0 | 95.61 Neigh | 0.0025415 | 0.0025415 | 0.0025415 | 0.0 | 0.13 Comm | 0.016578 | 0.016578 | 0.016578 | 0.0 | 0.84 Output | 0.0001359 | 0.0001359 | 0.0001359 | 0.0 | 0.01 Modify | 0.00073862 | 0.00073862 | 0.00073862 | 0.0 | 0.04 Other | | 0.06684 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18120 -17.874808 -17.874808 1.2098048 -1.0749075 1.5315167 3.1728053 -17.874808 0 18200 -17.874815 -17.874815 -0.017792009 -0.029362926 -0.059386865 0.035373764 -17.874815 0 18300 -17.874816 -17.874816 0.00013343897 0.0015262697 0.0056917368 -0.0068176896 -17.874816 0 18400 -17.874816 -17.874816 0.00090468938 0.0011397368 -0.0010821224 0.0026564537 -17.874816 0 18500 -17.874816 -17.874816 -0.0014340546 -0.0028958813 -0.0010857997 -0.00032048286 -17.874816 0 18600 -17.874816 -17.874816 0.0022606934 0.0026031161 0.0011528972 0.0030260668 -17.874816 0 18700 -17.874816 -17.874816 -0.00079558967 -0.0019509949 0.0010925714 -0.0015283455 -17.874816 0 18800 -17.874816 -17.874816 -0.00049398988 -0.0020114886 -0.0012682444 0.0017977634 -17.874816 0 18900 -17.874816 -17.874816 0.00011907331 8.5944288e-05 0.00010269028 0.00016858537 -17.874816 0 18944 -17.874816 -17.874816 -0.00027458078 -0.00018770084 -0.00023597062 -0.00040007088 -17.874816 0 Loop time of 2.55622 on 1 procs for 824 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 = -17.8748078188 -17.8748155816 -17.8748155816 Force two-norm initial, final = 0.0158468 2.15099e-06 Force max component initial, final = 0.0134627 1.69755e-06 Final line search alpha, max atom move = 1 1.69755e-06 Iterations, force evaluations = 824 1645 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3936 | 2.3936 | 2.3936 | 0.0 | 93.64 Neigh | 0.0019591 | 0.0019591 | 0.0019591 | 0.0 | 0.08 Comm | 0.018469 | 0.018469 | 0.018469 | 0.0 | 0.72 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.01 Modify | 0.020581 | 0.020581 | 0.020581 | 0.0 | 0.81 Other | | 0.1215 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15614 ave 15614 max 15614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15614 Ave neighs/atom = 134.603 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 18944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18944 -17.873811 -17.873811 1.1909988 -1.0295925 1.4792907 3.1232982 -17.873811 0 19000 -17.873818 -17.873818 0.048767133 0.06844966 0.03626952 0.041582218 -17.873818 0 19100 -17.873818 -17.873818 -0.028489734 -0.024512882 -0.019121471 -0.04183485 -17.873818 0 19200 -17.873818 -17.873818 0.0044490867 0.0024220108 0.005164998 0.0057602512 -17.873818 0 19300 -17.873818 -17.873818 0.0050290106 0.0022717295 0.0032512118 0.0095640905 -17.873818 0 19400 -17.873818 -17.873818 0.0025910802 0.0019363469 0.0024521357 0.003384758 -17.873818 0 19500 -17.873818 -17.873818 0.0005715546 0.00046738325 0.00038194681 0.00086533374 -17.873818 0 19600 -17.873818 -17.873818 0.00012974765 -1.3802049e-05 8.038907e-05 0.00032265592 -17.873818 0 19653 -17.873818 -17.873818 1.4939585e-07 -2.869426e-06 -3.3872748e-06 6.7048883e-06 -17.873818 0 Loop time of 1.46323 on 1 procs for 709 steps with 116 atoms 89.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8738105387 -17.8738180428 -17.8738180428 Force two-norm initial, final = 0.0155161 1.49623e-07 Force max component initial, final = 0.0132531 3.13651e-08 Final line search alpha, max atom move = 0.5 1.56826e-08 Iterations, force evaluations = 709 1415 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3769 | 1.3769 | 1.3769 | 0.0 | 94.10 Neigh | 0.001826 | 0.001826 | 0.001826 | 0.0 | 0.12 Comm | 0.015201 | 0.015201 | 0.015201 | 0.0 | 1.04 Output | 0.00012398 | 0.00012398 | 0.00012398 | 0.0 | 0.01 Modify | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.05 Other | | 0.06846 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19653 -17.872832 -17.872832 1.1691781 -0.98444801 1.4267279 3.0652543 -17.872832 0 19700 -17.872839 -17.872839 0.0025545763 0.11127193 -0.060656145 -0.042952059 -17.872839 0 19800 -17.872839 -17.872839 0.00027601372 -0.003653823 0.0021509669 0.0023308972 -17.872839 0 19900 -17.872839 -17.872839 -0.002134022 -0.0010519788 -0.0018961732 -0.0034539141 -17.872839 0 19978 -17.872839 -17.872839 0.00021904963 7.2035836e-05 0.00042777764 0.00015733542 -17.872839 0 Loop time of 1.09445 on 1 procs for 325 steps with 116 atoms 54.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8728320874 -17.8728392956 -17.8728392956 Force two-norm initial, final = 0.0151542 1.96002e-06 Force max component initial, final = 0.0130073 1.8153e-06 Final line search alpha, max atom move = 1 1.8153e-06 Iterations, force evaluations = 325 650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0027 | 1.0027 | 1.0027 | 0.0 | 91.62 Neigh | 0.00173 | 0.00173 | 0.00173 | 0.0 | 0.16 Comm | 0.0069237 | 0.0069237 | 0.0069237 | 0.0 | 0.63 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.03 Other | | 0.08272 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19978 -17.871875 -17.871875 1.1440255 -0.93996459 1.3736889 2.9983522 -17.871875 0 20000 -17.871881 -17.871881 0.12748075 0.084032688 0.22298085 0.075428698 -17.871881 0 20100 -17.871882 -17.871882 0.00018045807 -0.00013938495 0.0024877474 -0.0018069883 -17.871882 0 20200 -17.871882 -17.871882 -0.00011030166 0.00040394312 -0.00034395201 -0.0003908961 -17.871882 0 20300 -17.871882 -17.871882 0.00039703682 0.00025729505 0.00027286847 0.00066094693 -17.871882 0 20400 -17.871882 -17.871882 0.00053375604 0.0005084791 0.00049851038 0.00059427864 -17.871882 0 20500 -17.871882 -17.871882 -0.00030909016 -0.00043444518 -0.00039668669 -9.6138627e-05 -17.871882 0 20583 -17.871882 -17.871882 0.00017894949 -8.5466038e-05 -1.3761581e-05 0.00063607608 -17.871882 0 Loop time of 1.76652 on 1 procs for 605 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 = -17.8718750739 -17.8718819545 -17.8718819545 Force two-norm initial, final = 0.0147599 2.73233e-06 Force max component initial, final = 0.0127239 2.69924e-06 Final line search alpha, max atom move = 1 2.69924e-06 Iterations, force evaluations = 605 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.703 | 1.703 | 1.703 | 0.0 | 96.40 Neigh | 0.0015671 | 0.0015671 | 0.0015671 | 0.0 | 0.09 Comm | 0.014506 | 0.014506 | 0.014506 | 0.0 | 0.82 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.03 Other | | 0.04676 | | | 2.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20583 -17.870942 -17.870942 1.1156102 -0.89626815 1.3192209 2.9238779 -17.870942 0 20600 -17.870947 -17.870947 -0.65446167 0.39987031 -0.86720597 -1.4960493 -17.870947 0 20700 -17.870948 -17.870948 0.019295804 0.17325134 -0.0020699625 -0.11329397 -17.870948 0 20800 -17.870948 -17.870948 0.0075339667 0.040039077 -0.01119794 -0.0062392378 -17.870948 0 20900 -17.870948 -17.870948 0.0078840436 0.020443289 -0.0076402334 0.010849075 -17.870948 0 21000 -17.870948 -17.870948 0.0001061815 0.0013602503 0.0010163623 -0.0020580682 -17.870948 0 21100 -17.870948 -17.870948 0.00070831455 0.0010223264 0.00098958611 0.00011303115 -17.870948 0 21194 -17.870948 -17.870948 -2.4231598e-05 -1.5902518e-05 -2.2227936e-05 -3.4564341e-05 -17.870948 0 Loop time of 2.15338 on 1 procs for 611 steps with 116 atoms 58.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8709418737 -17.870948401 -17.870948401 Force two-norm initial, final = 0.0143361 1.89157e-07 Force max component initial, final = 0.0124082 1.46682e-07 Final line search alpha, max atom move = 1 1.46682e-07 Iterations, force evaluations = 611 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0526 | 2.0526 | 2.0526 | 0.0 | 95.32 Neigh | 0.0019469 | 0.0019469 | 0.0019469 | 0.0 | 0.09 Comm | 0.014106 | 0.014106 | 0.014106 | 0.0 | 0.66 Output | 0.00011587 | 0.00011587 | 0.00011587 | 0.0 | 0.01 Modify | 0.0094924 | 0.0094924 | 0.0094924 | 0.0 | 0.44 Other | | 0.07512 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21194 -17.870035 -17.870035 1.0842809 -0.85289442 1.2647314 2.8410059 -17.870035 0 21200 -17.870039 -17.870039 0.31757633 -0.13821147 1.6906246 -0.59968417 -17.870039 0 21300 -17.870041 -17.870041 -0.0024891074 -0.0071045077 -0.0061414998 0.0057786852 -17.870041 0 21400 -17.870041 -17.870041 -0.0046854678 -0.0021760904 -0.0076151839 -0.004265129 -17.870041 0 21500 -17.870041 -17.870041 -0.00022726672 -0.00017856818 -0.00024033733 -0.00026289464 -17.870041 0 21549 -17.870041 -17.870041 1.0330605e-08 1.2569519e-08 9.5949743e-08 -7.7527446e-08 -17.870041 0 Loop time of 1.47586 on 1 procs for 355 steps with 116 atoms 50.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8700346484 -17.8700408005 -17.8700408005 Force two-norm initial, final = 0.0138816 2.37577e-08 Force max component initial, final = 0.012057 5.20278e-09 Final line search alpha, max atom move = 0.5 2.60139e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3778 | 1.3778 | 1.3778 | 0.0 | 93.35 Neigh | 0.013883 | 0.013883 | 0.013883 | 0.0 | 0.94 Comm | 0.0083613 | 0.0083613 | 0.0083613 | 0.0 | 0.57 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.01 Modify | 0.016153 | 0.016153 | 0.016153 | 0.0 | 1.09 Other | | 0.0596 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 21549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21549 -17.869155 -17.869155 1.0506692 -0.81011944 1.2099143 2.7522128 -17.869155 0 21600 -17.869164 -17.869164 0.30929068 0.4383655 0.28664257 0.20286397 -17.869164 0 21700 -17.869165 -17.869165 -0.08280664 -0.045196971 -0.016806654 -0.1864163 -17.869165 0 21800 -17.869166 -17.869166 0.0073114483 0.01433197 0.032299074 -0.0246967 -17.869166 0 21900 -17.869166 -17.869166 0.0060774974 0.010247995 0.0031119129 0.0048725841 -17.869166 0 22000 -17.869166 -17.869166 -0.0056581771 -0.0022035506 -0.012841464 -0.0019295166 -17.869166 0 22100 -17.869166 -17.869166 0.00015962647 0.00049799124 -0.00061599291 0.00059688108 -17.869166 0 22189 -17.869166 -17.869166 0.0005881474 0.00025407438 0.00080628563 0.0007040822 -17.869166 0 Loop time of 2.26902 on 1 procs for 640 steps with 116 atoms 59.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8691553543 -17.8691657394 -17.8691657394 Force two-norm initial, final = 0.013405 4.68254e-06 Force max component initial, final = 0.0116805 3.42215e-06 Final line search alpha, max atom move = 1 3.42215e-06 Iterations, force evaluations = 640 1277 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0687 | 2.0687 | 2.0687 | 0.0 | 91.17 Neigh | 0.037864 | 0.037864 | 0.037864 | 0.0 | 1.67 Comm | 0.031619 | 0.031619 | 0.031619 | 0.0 | 1.39 Output | 0.0001142 | 0.0001142 | 0.0001142 | 0.0 | 0.01 Modify | 0.00068355 | 0.00068355 | 0.00068355 | 0.0 | 0.03 Other | | 0.13 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 16 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 22189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22189 -17.868317 -17.868317 1.0090044 -0.76201244 1.1487175 2.6403083 -17.868317 0 22200 -17.868321 -17.868321 0.0014377267 -0.88238101 0.47052954 0.41616465 -17.868321 0 22300 -17.868322 -17.868322 0.0070251589 0.02567578 -0.042251231 0.037650928 -17.868322 0 22400 -17.868323 -17.868323 0.0012176017 -0.0090219558 -0.021662109 0.03433687 -17.868323 0 22500 -17.868323 -17.868323 0.0049808192 -0.024634397 -0.035977265 0.075554119 -17.868323 0 22600 -17.868323 -17.868323 0.0091530789 0.003793058 0.0038509132 0.019815266 -17.868323 0 22700 -17.868323 -17.868323 0.00053319149 0.00642031 0.0049420018 -0.0097627373 -17.868323 0 22800 -17.868323 -17.868323 -0.0015549074 -0.0031268526 -0.0038147614 0.0022768918 -17.868323 0 22900 -17.868323 -17.868323 0.00082582584 0.0046931758 0.00019866251 -0.0024143607 -17.868323 0 23000 -17.868323 -17.868323 0.00020082727 -0.00015139324 0.00058752004 0.00016635502 -17.868323 0 23023 -17.868323 -17.868323 0.00022217676 0.00049000614 -4.9987689e-05 0.00022651183 -17.868323 0 Loop time of 2.83344 on 1 procs for 834 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 = -17.8683174208 -17.8683227427 -17.8683227427 Force two-norm initial, final = 0.0128248 2.3311e-06 Force max component initial, final = 0.0112063 2.07983e-06 Final line search alpha, max atom move = 1 2.07983e-06 Iterations, force evaluations = 834 1665 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6862 | 2.6862 | 2.6862 | 0.0 | 94.80 Neigh | 0.0022805 | 0.0022805 | 0.0022805 | 0.0 | 0.08 Comm | 0.032208 | 0.032208 | 0.032208 | 0.0 | 1.14 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.01 Modify | 0.00097704 | 0.00097704 | 0.00097704 | 0.0 | 0.03 Other | | 0.1116 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 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 : 23023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23023 -17.867506 -17.867506 0.97081826 -0.72028928 1.0928875 2.5398565 -17.867506 0 23100 -17.867511 -17.867511 0.00019453546 -0.051970921 -0.0094230453 0.061977573 -17.867511 0 23200 -17.867511 -17.867511 -0.065804284 0.0032436836 -0.12274439 -0.077912143 -17.867511 0 23300 -17.867511 -17.867511 0.029249315 0.035581627 -0.0082419995 0.060408316 -17.867511 0 23400 -17.867511 -17.867511 -0.0039749195 -0.0018366544 -0.0054581359 -0.0046299681 -17.867511 0 23500 -17.867511 -17.867511 0.00022206567 0.00085646018 0.00050317031 -0.00069343347 -17.867511 0 23574 -17.867511 -17.867511 -0.00019576424 -0.00016385624 -0.00030431386 -0.00011912263 -17.867511 0 Loop time of 1.56978 on 1 procs for 551 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 = -17.8675059996 -17.8675109184 -17.8675109184 Force two-norm initial, final = 0.0123039 1.57915e-06 Force max component initial, final = 0.0107803 1.29167e-06 Final line search alpha, max atom move = 1 1.29167e-06 Iterations, force evaluations = 551 1101 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4818 | 1.4818 | 1.4818 | 0.0 | 94.39 Neigh | 0.00243 | 0.00243 | 0.00243 | 0.0 | 0.15 Comm | 0.012556 | 0.012556 | 0.012556 | 0.0 | 0.80 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.03 Other | | 0.07239 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 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 : 23574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23574 -17.866727 -17.866727 0.93069942 -0.67995574 1.0375135 2.4345405 -17.866727 0 23600 -17.866731 -17.866731 0.02930604 0.33695014 0.061893567 -0.31092559 -17.866731 0 23700 -17.866732 -17.866732 -0.0024269309 -0.007443174 -0.0022539607 0.002416342 -17.866732 0 23800 -17.866732 -17.866732 -0.001214135 -0.00069780928 -0.0023138112 -0.00063078449 -17.866732 0 23861 -17.866732 -17.866732 4.1998432e-05 0.00011193264 -0.00011828834 0.000132351 -17.866732 0 Loop time of 1.14223 on 1 procs for 287 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 = -17.8667271921 -17.8667317056 -17.8667317056 Force two-norm initial, final = 0.0117667 9.00853e-07 Force max component initial, final = 0.0103336 5.6177e-07 Final line search alpha, max atom move = 1 5.6177e-07 Iterations, force evaluations = 287 573 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1063 | 1.1063 | 1.1063 | 0.0 | 96.86 Neigh | 0.001869 | 0.001869 | 0.001869 | 0.0 | 0.16 Comm | 0.0065424 | 0.0065424 | 0.0065424 | 0.0 | 0.57 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.03 Other | | 0.02716 | | | 2.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 23861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23861 -17.865982 -17.865982 0.88953312 -0.63917439 0.98248707 2.3252867 -17.865982 0 23900 -17.865986 -17.865986 -0.025973167 -0.17239154 0.29152913 -0.19705709 -17.865986 0 24000 -17.865986 -17.865986 -0.0010884068 -0.0012769083 -0.0056062815 0.0036179694 -17.865986 0 24100 -17.865986 -17.865986 -0.00042271915 0.00028947235 -0.0022177271 0.00066009731 -17.865986 0 24115 -17.865986 -17.865986 6.9090323e-05 -0.00055852171 0.00058393277 0.00018185991 -17.865986 0 Loop time of 0.563447 on 1 procs for 254 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 = -17.8659822884 -17.8659863983 -17.8659863983 Force two-norm initial, final = 0.0112145 4.14974e-06 Force max component initial, final = 0.00987012 2.47867e-06 Final line search alpha, max atom move = 1 2.47867e-06 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53543 | 0.53543 | 0.53543 | 0.0 | 95.03 Neigh | 0.0019062 | 0.0019062 | 0.0019062 | 0.0 | 0.34 Comm | 0.0057786 | 0.0057786 | 0.0057786 | 0.0 | 1.03 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.01 Modify | 0.0002532 | 0.0002532 | 0.0002532 | 0.0 | 0.04 Other | | 0.02002 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24115 -17.865272 -17.865272 0.84661176 -0.5997963 0.9279218 2.2117098 -17.865272 0 24200 -17.865276 -17.865276 -0.019593968 -0.00023115656 -0.01171731 -0.046833437 -17.865276 0 24300 -17.865276 -17.865276 -0.015556527 -0.048668023 0.014787344 -0.012788902 -17.865276 0 24400 -17.865276 -17.865276 -0.0046289627 -0.0070186781 -0.0031968861 -0.003671324 -17.865276 0 24500 -17.865276 -17.865276 -0.0013348643 -0.0017541813 -0.00061733307 -0.0016330784 -17.865276 0 24600 -17.865276 -17.865276 -0.00064263571 -0.00094231782 -0.00033127695 -0.00065431238 -17.865276 0 24700 -17.865276 -17.865276 -9.4049678e-06 -1.7606111e-05 -5.1133102e-06 -5.4954823e-06 -17.865276 0 24800 -17.865276 -17.865276 -6.3328934e-06 -1.3324635e-05 -7.2427003e-06 1.5686548e-06 -17.865276 0 24837 -17.865276 -17.865276 -1.1757082e-07 9.7867411e-08 7.4167122e-08 -5.24747e-07 -17.865276 0 Loop time of 1.61485 on 1 procs for 722 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8652724511 -17.865276158 -17.865276158 Force two-norm initial, final = 0.010648 3.09158e-09 Force max component initial, final = 0.00938828 2.22744e-09 Final line search alpha, max atom move = 0.5 1.11372e-09 Iterations, force evaluations = 722 1441 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5217 | 1.5217 | 1.5217 | 0.0 | 94.23 Neigh | 0.0049841 | 0.0049841 | 0.0049841 | 0.0 | 0.31 Comm | 0.016246 | 0.016246 | 0.016246 | 0.0 | 1.01 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.01 Modify | 0.00071812 | 0.00071812 | 0.00071812 | 0.0 | 0.04 Other | | 0.07102 | | | 4.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24837 -17.864599 -17.864599 0.80222141 -0.5596415 0.87207839 2.0942273 -17.864599 0 24900 -17.864602 -17.864602 -0.0092905355 0.037020542 -0.015415794 -0.049476355 -17.864602 0 25000 -17.864602 -17.864602 0.014661105 0.0037275059 0.029053532 0.011202276 -17.864602 0 25100 -17.864602 -17.864602 7.4669779e-06 5.6597627e-06 1.7695253e-05 -9.5408152e-07 -17.864602 0 25192 -17.864602 -17.864602 -6.4629785e-09 5.6535617e-09 8.5605457e-08 -1.1064795e-07 -17.864602 0 Loop time of 0.890766 on 1 procs for 355 steps with 116 atoms 79.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8645986985 -17.8646020236 -17.8646020236 Force two-norm initial, final = 0.0100637 2.10781e-08 Force max component initial, final = 0.00888982 4.30396e-09 Final line search alpha, max atom move = 0.5 2.15198e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85396 | 0.85396 | 0.85396 | 0.0 | 95.87 Neigh | 0.0017138 | 0.0017138 | 0.0017138 | 0.0 | 0.19 Comm | 0.0080297 | 0.0080297 | 0.0080297 | 0.0 | 0.90 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.01 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.04 Other | | 0.02667 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25192 -17.863962 -17.863962 0.75664777 -0.52045792 0.81683184 1.9735694 -17.863962 0 25200 -17.863964 -17.863964 0.051660939 0.038363906 -0.0060960634 0.12271497 -17.863964 0 25300 -17.863965 -17.863965 -0.010627594 -0.011302466 -0.014609609 -0.0059707075 -17.863965 0 25400 -17.863965 -17.863965 -0.0051997659 -0.0016215891 -0.0062971643 -0.0076805444 -17.863965 0 25500 -17.863965 -17.863965 0.0014495223 0.0057820792 0.00054292772 -0.0019764398 -17.863965 0 25600 -17.863965 -17.863965 -0.0021689121 -0.0017713973 -0.0022972616 -0.0024380773 -17.863965 0 25684 -17.863965 -17.863965 -4.1992931e-06 -0.00010768938 -7.4818955e-06 0.0001025734 -17.863965 0 Loop time of 1.27608 on 1 procs for 492 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 = -17.8639619737 -17.8639649229 -17.8639649229 Force two-norm initial, final = 0.0094691 6.63897e-07 Force max component initial, final = 0.00837784 4.57158e-07 Final line search alpha, max atom move = 1 4.57158e-07 Iterations, force evaluations = 492 983 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2073 | 1.2073 | 1.2073 | 0.0 | 94.61 Neigh | 0.0016382 | 0.0016382 | 0.0016382 | 0.0 | 0.13 Comm | 0.011383 | 0.011383 | 0.011383 | 0.0 | 0.89 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.01 Modify | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.04 Other | | 0.05518 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15638 ave 15638 max 15638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15638 Ave neighs/atom = 134.81 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25684 -17.863363 -17.863363 0.70995375 -0.48177673 0.76162452 1.8500135 -17.863363 0 25700 -17.863365 -17.863365 0.2281793 -0.23604099 0.59626242 0.32431645 -17.863365 0 25800 -17.863366 -17.863366 -0.028331566 -0.11644126 0.0094752159 0.021971344 -17.863366 0 25900 -17.863366 -17.863366 0.0012435147 -0.01535579 -0.001432648 0.020518982 -17.863366 0 26000 -17.863366 -17.863366 -0.015722989 -0.018875812 -0.0099539442 -0.018339213 -17.863366 0 26100 -17.863366 -17.863366 -0.0010634982 -0.0008867669 -0.0014920839 -0.00081164377 -17.863366 0 26200 -17.863366 -17.863366 0.00027802216 0.00041674567 0.00016504015 0.00025228064 -17.863366 0 26300 -17.863366 -17.863366 0.00015128303 0.00015813479 9.5098331e-05 0.00020061596 -17.863366 0 26302 -17.863366 -17.863366 -7.5384916e-05 -8.0323148e-05 -1.7384595e-05 -0.00012844701 -17.863366 0 Loop time of 1.67156 on 1 procs for 618 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 = -17.8633630939 -17.8633656813 -17.8633656813 Force two-norm initial, final = 0.00886386 6.79129e-07 Force max component initial, final = 0.00785353 5.45271e-07 Final line search alpha, max atom move = 1 5.45271e-07 Iterations, force evaluations = 618 1235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5957 | 1.5957 | 1.5957 | 0.0 | 95.46 Neigh | 0.001523 | 0.001523 | 0.001523 | 0.0 | 0.09 Comm | 0.014409 | 0.014409 | 0.014409 | 0.0 | 0.86 Output | 0.00012732 | 0.00012732 | 0.00012732 | 0.0 | 0.01 Modify | 0.00063539 | 0.00063539 | 0.00063539 | 0.0 | 0.04 Other | | 0.05918 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26302 -17.862803 -17.862803 0.66219866 -0.44333281 0.70648404 1.7234448 -17.862803 0 26400 -17.862805 -17.862805 0.02507372 0.029069473 0.027303213 0.018848474 -17.862805 0 26500 -17.862805 -17.862805 -0.0020453627 -0.0070945761 -0.0061346045 0.0070930924 -17.862805 0 26600 -17.862805 -17.862805 0.0003877954 -0.00016804713 0.00047078516 0.00086064816 -17.862805 0 26700 -17.862805 -17.862805 9.9061972e-05 -0.00012199864 8.3752963e-05 0.00033543159 -17.862805 0 26728 -17.862805 -17.862805 0.00018688576 0.0007827667 0.00040717179 -0.00062928122 -17.862805 0 Loop time of 1.50937 on 1 procs for 426 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 = -17.8628027872 -17.862805031 -17.862805031 Force two-norm initial, final = 0.00824733 4.62022e-06 Force max component initial, final = 0.00731639 3.3231e-06 Final line search alpha, max atom move = 1 3.3231e-06 Iterations, force evaluations = 426 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4198 | 1.4198 | 1.4198 | 0.0 | 94.06 Neigh | 0.0017009 | 0.0017009 | 0.0017009 | 0.0 | 0.11 Comm | 0.025819 | 0.025819 | 0.025819 | 0.0 | 1.71 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.03 Other | | 0.06153 | | | 4.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26728 -17.862282 -17.862282 0.61389169 -0.4043991 0.6518596 1.5942146 -17.862282 0 26800 -17.862284 -17.862284 0.019742183 -0.0043327616 0.020172341 0.043386971 -17.862284 0 26900 -17.862284 -17.862284 0.0082956845 0.0067882062 0.018716046 -0.00061719886 -17.862284 0 27000 -17.862284 -17.862284 0.00033920906 0.00070198842 -7.3787417e-05 0.00038942618 -17.862284 0 27100 -17.862284 -17.862284 -0.00056734283 0.0001635885 0.00090179464 -0.0027674116 -17.862284 0 27200 -17.862284 -17.862284 -1.2879711e-05 -1.3785313e-05 -2.0361068e-06 -2.2817714e-05 -17.862284 0 27300 -17.862284 -17.862284 -2.1732111e-08 8.8041782e-09 3.3997345e-08 -1.0799786e-07 -17.862284 0 27400 -17.862284 -17.862284 -6.553166e-08 -4.9965493e-08 -4.7093407e-08 -9.9536079e-08 -17.862284 0 27433 -17.862284 -17.862284 2.5145545e-12 3.4550975e-10 -1.3090583e-10 -2.0706025e-10 -17.862284 0 Loop time of 2.12357 on 1 procs for 705 steps with 116 atoms 65.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8622817008 -17.862283619 -17.862283619 Force two-norm initial, final = 0.00762082 2.55453e-12 Force max component initial, final = 0.00676792 1.46683e-12 Final line search alpha, max atom move = 0.5 7.33414e-13 Iterations, force evaluations = 705 1409 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0047 | 2.0047 | 2.0047 | 0.0 | 94.40 Neigh | 0.0016997 | 0.0016997 | 0.0016997 | 0.0 | 0.08 Comm | 0.015735 | 0.015735 | 0.015735 | 0.0 | 0.74 Output | 0.00012302 | 0.00012302 | 0.00012302 | 0.0 | 0.01 Modify | 0.00071859 | 0.00071859 | 0.00071859 | 0.0 | 0.03 Other | | 0.1006 | | | 4.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3617 ave 3617 max 3617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27433 -17.8618 -17.8618 0.56435501 -0.36743372 0.59649831 1.4640004 -17.8618 0 27500 -17.861802 -17.861802 0.00028913463 0.071347896 0.0026995967 -0.073180089 -17.861802 0 27600 -17.861802 -17.861802 0.00017534953 0.00024344826 0.00092676209 -0.00064416177 -17.861802 0 27700 -17.861802 -17.861802 6.1831007e-06 9.5847118e-06 6.2809811e-06 2.6836093e-06 -17.861802 0 27745 -17.861802 -17.861802 -2.653549e-06 -1.625548e-06 2.9012098e-06 -9.2363087e-06 -17.861802 0 Loop time of 1.16038 on 1 procs for 312 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 = -17.8618004 -17.8618020139 -17.8618020139 Force two-norm initial, final = 0.00699113 4.21227e-08 Force max component initial, final = 0.00621524 3.92115e-08 Final line search alpha, max atom move = 1 3.92115e-08 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0547 | 1.0547 | 1.0547 | 0.0 | 90.90 Neigh | 0.0013351 | 0.0013351 | 0.0013351 | 0.0 | 0.12 Comm | 0.023581 | 0.023581 | 0.023581 | 0.0 | 2.03 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.03 Other | | 0.08035 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 27745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27745 -17.861359 -17.861359 0.51431748 -0.32998466 0.54164935 1.3312878 -17.861359 0 27800 -17.861361 -17.861361 0.021433847 0.032827497 0.030857438 0.0006166058 -17.861361 0 27900 -17.861361 -17.861361 0.026798944 0.010767804 0.013472519 0.056156508 -17.861361 0 28000 -17.861361 -17.861361 0.00039193373 0.00062491848 0.0003877211 0.00016316162 -17.861361 0 28100 -17.861361 -17.861361 0.00043512268 0.00045231562 0.00054502978 0.00030802265 -17.861361 0 28200 -17.861361 -17.861361 6.7630428e-06 9.4278263e-06 -1.745943e-05 2.8320733e-05 -17.861361 0 28250 -17.861361 -17.861361 1.7989773e-05 -5.5818146e-05 4.4146449e-05 6.5641016e-05 -17.861361 0 Loop time of 1.65653 on 1 procs for 505 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 = -17.8613593806 -17.8613607131 -17.8613607131 Force two-norm initial, final = 0.00635213 4.13078e-07 Force max component initial, final = 0.00565192 2.78675e-07 Final line search alpha, max atom move = 1 2.78675e-07 Iterations, force evaluations = 505 1009 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5805 | 1.5805 | 1.5805 | 0.0 | 95.41 Neigh | 0.00065708 | 0.00065708 | 0.00065708 | 0.0 | 0.04 Comm | 0.023981 | 0.023981 | 0.023981 | 0.0 | 1.45 Output | 9.1791e-05 | 9.1791e-05 | 9.1791e-05 | 0.0 | 0.01 Modify | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.03 Other | | 0.05074 | | | 3.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28250 -17.86097 -17.86097 -0.29267872 -1.4617923 -0.34793211 0.93168828 -17.86097 0 28300 -17.86097 -17.86097 0.074539044 0.10640061 0.011165249 0.10605127 -17.86097 0 28400 -17.86097 -17.86097 -0.0011942209 -0.0001183865 -0.00056660723 -0.0028976689 -17.86097 0 28500 -17.86097 -17.86097 8.6727138e-05 0.00024724547 0.00037737737 -0.00036444143 -17.86097 0 28600 -17.86097 -17.86097 0.00010140632 6.86124e-05 0.00017443756 6.1169012e-05 -17.86097 0 28659 -17.86097 -17.86097 3.3878087e-06 3.4252089e-05 -2.6017671e-05 1.9290079e-06 -17.86097 0 Loop time of 1.03592 on 1 procs for 409 steps with 116 atoms 74.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8609697742 -17.8609704892 -17.8609704892 Force two-norm initial, final = 0.00754346 1.86561e-07 Force max component initial, final = 0.00620607 1.4542e-07 Final line search alpha, max atom move = 1 1.4542e-07 Iterations, force evaluations = 409 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96181 | 0.96181 | 0.96181 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044672 | 0.044672 | 0.044672 | 0.0 | 4.31 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.04 Other | | 0.02898 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28659 -17.860626 -17.860626 0.40541658 -0.26423664 0.42159611 1.0588903 -17.860626 0 28700 -17.860627 -17.860627 -0.034761261 -0.015506935 -0.053430207 -0.035346641 -17.860627 0 28800 -17.860627 -17.860627 -0.00015650268 -0.00011951187 0.00015233005 -0.00050232623 -17.860627 0 28900 -17.860627 -17.860627 -1.4295489e-05 -2.1695731e-05 -5.7724913e-06 -1.5418244e-05 -17.860627 0 28904 -17.860627 -17.860627 -4.6550319e-06 2.2810301e-06 -4.8288673e-06 -1.1417258e-05 -17.860627 0 Loop time of 0.644797 on 1 procs for 245 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 = -17.8606259772 -17.8606268158 -17.8606268158 Force two-norm initial, final = 0.00503955 9.6717e-08 Force max component initial, final = 0.00449551 4.84718e-08 Final line search alpha, max atom move = 1 4.84718e-08 Iterations, force evaluations = 245 490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60622 | 0.60622 | 0.60622 | 0.0 | 94.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.005302 | 0.005302 | 0.005302 | 0.0 | 0.82 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00025749 | 0.00025749 | 0.00025749 | 0.0 | 0.04 Other | | 0.03295 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 28904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28904 -17.860324 -17.860324 0.35369982 -0.22753651 0.36687063 0.92176533 -17.860324 0 29000 -17.860325 -17.860325 0.01498691 0.017344104 0.0081577967 0.01945883 -17.860325 0 29100 -17.860325 -17.860325 0.00053138309 0.00018166756 0.00094305333 0.00046942838 -17.860325 0 29200 -17.860325 -17.860325 0.00049285358 -0.00036242487 0.001920992 -8.0006348e-05 -17.860325 0 29300 -17.860325 -17.860325 0.00035067732 0.00045877213 0.00018070947 0.00041255036 -17.860325 0 29329 -17.860325 -17.860325 4.2088138e-06 1.5256193e-05 2.3146044e-05 -2.5775796e-05 -17.860325 0 Loop time of 0.786157 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 = -17.8603241402 -17.860324774 -17.860324774 Force two-norm initial, final = 0.00438416 1.72629e-07 Force max component initial, final = 0.00391339 1.09432e-07 Final line search alpha, max atom move = 1 1.09432e-07 Iterations, force evaluations = 425 849 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74658 | 0.74658 | 0.74658 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0092249 | 0.0092249 | 0.0092249 | 0.0 | 1.17 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.05 Other | | 0.02989 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29329 -17.860064 -17.860064 0.30163492 -0.19098679 0.31225115 0.78364038 -17.860064 0 29400 -17.860065 -17.860065 -0.035278077 -0.078095564 -0.029180788 0.0014421202 -17.860065 0 29500 -17.860065 -17.860065 -0.0035652768 -0.00029324754 0.00038823157 -0.010790814 -17.860065 0 29600 -17.860065 -17.860065 -0.00013645193 0.00014599243 -0.00077350494 0.00021815672 -17.860065 0 29684 -17.860065 -17.860065 9.738067e-12 3.6225638e-08 -6.9543358e-08 3.3346935e-08 -17.860065 0 Loop time of 0.845126 on 1 procs for 355 steps with 116 atoms 76.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.860064175 -17.8600646314 -17.8600646314 Force two-norm initial, final = 0.00372517 4.07851e-08 Force max component initial, final = 0.00332702 8.80336e-09 Final line search alpha, max atom move = 0.5 4.40168e-09 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81203 | 0.81203 | 0.81203 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0078459 | 0.0078459 | 0.0078459 | 0.0 | 0.93 Output | 4.8399e-05 | 4.8399e-05 | 4.8399e-05 | 0.0 | 0.01 Modify | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.04 Other | | 0.02487 | | | 2.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29684 -17.859846 -17.859846 0.24926147 -0.1546355 0.25767486 0.64474503 -17.859846 0 29700 -17.859847 -17.859847 -0.12905235 -0.13478969 -0.28625011 0.033882739 -17.859847 0 29800 -17.859847 -17.859847 -0.016993884 -0.016712762 -0.040834639 0.0065657488 -17.859847 0 29900 -17.859847 -17.859847 -0.0015552924 -0.0019692405 -0.0043996807 0.0017030442 -17.859847 0 30000 -17.859847 -17.859847 -8.824761e-05 -0.00023597584 -0.00030862815 0.00027986117 -17.859847 0 30045 -17.859847 -17.859847 -3.6285303e-07 -2.4533914e-07 -3.7989774e-07 -4.6332221e-07 -17.859847 0 Loop time of 0.992653 on 1 procs for 361 steps with 116 atoms 68.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8598463 -17.8598466074 -17.8598466074 Force two-norm initial, final = 0.00306343 6.08621e-08 Force max component initial, final = 0.00273735 1.37294e-08 Final line search alpha, max atom move = 0.5 6.86472e-09 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95863 | 0.95863 | 0.95863 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00769 | 0.00769 | 0.00769 | 0.0 | 0.77 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.04 Other | | 0.02586 | | | 2.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30045 -17.859671 -17.859671 0.19666221 -0.11841407 0.20320897 0.50519173 -17.859671 0 30100 -17.859671 -17.859671 -0.0031427836 -0.0037789024 -0.0021769853 -0.0034724632 -17.859671 0 30200 -17.859671 -17.859671 0.00022927431 0.00060996204 0.0003131241 -0.00023526322 -17.859671 0 30300 -17.859671 -17.859671 -2.7760371e-05 -1.3203869e-05 -4.7925958e-05 -2.2151287e-05 -17.859671 0 30385 -17.859671 -17.859671 -1.9972653e-07 1.4590664e-06 5.6667259e-07 -2.6249186e-06 -17.859671 0 Loop time of 1.01077 on 1 procs for 340 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8596706885 -17.8596708758 -17.8596708758 Force two-norm initial, final = 0.00239945 1.29999e-08 Force max component initial, final = 0.00214487 1.11445e-08 Final line search alpha, max atom move = 1 1.11445e-08 Iterations, force evaluations = 340 680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94647 | 0.94647 | 0.94647 | 0.0 | 93.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02323 | 0.02323 | 0.02323 | 0.0 | 2.30 Output | 5.5313e-05 | 5.5313e-05 | 5.5313e-05 | 0.0 | 0.01 Modify | 0.00031471 | 0.00031471 | 0.00031471 | 0.0 | 0.03 Other | | 0.0407 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30385 -17.859537 -17.859537 0.14389719 -0.082310241 0.14882403 0.36517779 -17.859537 0 30400 -17.859538 -17.859538 0.0063321404 0.0044690512 0.014346448 0.00018092221 -17.859538 0 30500 -17.859538 -17.859538 0.0026955193 0.00054875723 0.001546716 0.0059910848 -17.859538 0 30530 -17.859538 -17.859538 0.00025616064 0.00016075188 0.00024170776 0.00036602229 -17.859538 0 Loop time of 0.348659 on 1 procs for 145 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8595374706 -17.8595375671 -17.8595375671 Force two-norm initial, final = 0.00173401 2.31112e-06 Force max component initial, final = 0.00155043 1.55402e-06 Final line search alpha, max atom move = 1 1.55402e-06 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3352 | 0.3352 | 0.3352 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030868 | 0.0030868 | 0.0030868 | 0.0 | 0.89 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.05 Other | | 0.01016 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30530 -17.859447 -17.859447 0.091283254 -0.046143124 0.094750112 0.22524278 -17.859447 0 30600 -17.859447 -17.859447 -0.0043666119 -0.0097159466 -0.0049399668 0.0015560778 -17.859447 0 30700 -17.859447 -17.859447 9.1895134e-05 4.7792603e-05 8.9399385e-05 0.00013849341 -17.859447 0 30712 -17.859447 -17.859447 -0.00049522527 9.6031444e-05 -0.00048272789 -0.0010989794 -17.859447 0 Loop time of 0.332417 on 1 procs for 182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8594467353 -17.8594467707 -17.8594467707 Force two-norm initial, final = 0.00106965 5.12907e-06 Force max component initial, final = 0.000956315 4.66594e-06 Final line search alpha, max atom move = 1 4.66594e-06 Iterations, force evaluations = 182 363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31571 | 0.31571 | 0.31571 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038147 | 0.0038147 | 0.0038147 | 0.0 | 1.15 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.01 Modify | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.05 Other | | 0.0127 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30712 -17.859399 -17.859399 0.037616357 -0.010269237 0.039772256 0.083346053 -17.859399 0 30800 -17.859399 -17.859399 -0.0038551599 -0.0016508375 -0.0012374552 -0.008677187 -17.859399 0 30856 -17.859399 -17.859399 -0.00028992607 -0.00087964671 -0.00038012218 0.00038999068 -17.859399 0 Loop time of 0.416154 on 1 procs for 144 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 = -17.8593985312 -17.8593985356 -17.8593985356 Force two-norm initial, final = 0.000398614 4.40682e-06 Force max component initial, final = 0.000353864 3.73474e-06 Final line search alpha, max atom move = 1 3.73474e-06 Iterations, force evaluations = 144 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38649 | 0.38649 | 0.38649 | 0.0 | 92.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.018897 | 0.018897 | 0.018897 | 0.0 | 4.54 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.03 Other | | 0.01063 | | | 2.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30856 -17.859393 -17.859393 -0.01508077 0.024649993 -0.014327359 -0.055564945 -17.859393 0 30900 -17.859393 -17.859393 -0.00095904928 0.0010270669 0.0023518525 -0.0062560672 -17.859393 0 30944 -17.859393 -17.859393 9.0982981e-08 -2.7473459e-07 7.2425508e-06 -6.6948672e-06 -17.859393 0 Loop time of 0.307497 on 1 procs for 88 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 = -17.8593928682 -17.8593928715 -17.8593928715 Force two-norm initial, final = 0.000271315 1.50439e-07 Force max component initial, final = 0.000235913 3.41596e-08 Final line search alpha, max atom move = 1 3.41596e-08 Iterations, force evaluations = 88 174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.29958 | 0.29958 | 0.29958 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0018075 | 0.0018075 | 0.0018075 | 0.0 | 0.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.02 Other | | 0.006019 | | | 1.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30944 -17.85943 -17.85943 -0.067621603 0.061405731 -0.068100888 -0.19616965 -17.85943 0 31000 -17.85943 -17.85943 -0.00043180677 -0.0020354952 -0.001962284 0.0027023589 -17.85943 0 31073 -17.85943 -17.85943 -0.00015954537 -0.00085977517 -0.00016618258 0.00054732162 -17.85943 0 Loop time of 0.489114 on 1 procs for 129 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 = -17.8594297168 -17.859429749 -17.859429749 Force two-norm initial, final = 0.000935252 4.47643e-06 Force max component initial, final = 0.000832882 3.65036e-06 Final line search alpha, max atom move = 1 3.65036e-06 Iterations, force evaluations = 129 257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4645 | 0.4645 | 0.4645 | 0.0 | 94.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028498 | 0.0028498 | 0.0028498 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.00012231 | 0.00012231 | 0.00012231 | 0.0 | 0.03 Other | | 0.02162 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31073 -17.859509 -17.859509 -0.12048257 0.096429773 -0.12240454 -0.33547295 -17.859509 0 31100 -17.859509 -17.859509 0.00049472314 0.0051995432 0.01283977 -0.016555144 -17.859509 0 31200 -17.859509 -17.859509 0.00065453961 0.00025330709 0.00079797788 0.00091233385 -17.859509 0 31300 -17.859509 -17.859509 -1.2511622e-05 -7.4636702e-06 -1.9018632e-05 -1.1052565e-05 -17.859509 0 31400 -17.859509 -17.859509 1.6170392e-07 1.6902196e-07 1.8064091e-07 1.3544888e-07 -17.859509 0 31428 -17.859509 -17.859509 5.4248219e-10 4.7775191e-10 -2.0374828e-11 1.1700695e-09 -17.859509 0 Loop time of 0.796602 on 1 procs for 355 steps with 116 atoms 89.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8595090084 -17.8595090993 -17.8595090993 Force two-norm initial, final = 0.00159617 4.69264e-10 Force max component initial, final = 0.00142432 1.13382e-10 Final line search alpha, max atom move = 0.5 5.66908e-11 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76099 | 0.76099 | 0.76099 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081263 | 0.0081263 | 0.0081263 | 0.0 | 1.02 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.04 Other | | 0.02706 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31428 -17.859631 -17.859631 -0.17283462 0.13320479 -0.17634644 -0.4753622 -17.859631 0 31500 -17.859631 -17.859631 0.022998044 0.030925068 0.011507273 0.026561791 -17.859631 0 31600 -17.859631 -17.859631 -0.00082779623 -0.0011503273 -0.00020159755 -0.0011314639 -17.859631 0 31700 -17.859631 -17.859631 5.0111667e-06 -5.2549865e-06 1.2519124e-05 7.769363e-06 -17.859631 0 31701 -17.859631 -17.859631 2.1227817e-06 1.4098205e-05 -5.8259477e-06 -1.9039125e-06 -17.859631 0 Loop time of 0.655276 on 1 procs for 273 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 = -17.8596306335 -17.8596308131 -17.8596308131 Force two-norm initial, final = 0.00226118 8.46271e-08 Force max component initial, final = 0.00201824 5.98563e-08 Final line search alpha, max atom move = 1 5.98563e-08 Iterations, force evaluations = 273 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61735 | 0.61735 | 0.61735 | 0.0 | 94.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058706 | 0.0058706 | 0.0058706 | 0.0 | 0.90 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.04 Other | | 0.03172 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31701 -17.859794 -17.859794 -0.22509511 0.16919225 -0.23044883 -0.61402874 -17.859794 0 31800 -17.859795 -17.859795 -0.00035720875 -0.00064175249 -0.00027915907 -0.00015071468 -17.859795 0 31887 -17.859795 -17.859795 -7.1310937e-05 -0.00020853404 -0.0001015351 9.6136337e-05 -17.859795 0 Loop time of 0.339946 on 1 procs for 186 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8597944429 -17.8597947401 -17.8597947401 Force two-norm initial, final = 0.00292091 1.08782e-06 Force max component initial, final = 0.00260697 8.85359e-07 Final line search alpha, max atom move = 1 8.85359e-07 Iterations, force evaluations = 186 371 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32293 | 0.32293 | 0.32293 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0039737 | 0.0039737 | 0.0039737 | 0.0 | 1.17 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.0001905 | 0.0001905 | 0.0001905 | 0.0 | 0.06 Other | | 0.01283 | | | 3.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31887 -17.86 -17.86 -0.2771195 0.20502631 -0.28463754 -0.75174726 -17.86 0 31900 -17.860001 -17.860001 -0.10686789 -0.10323334 -0.27639769 0.059027356 -17.860001 0 32000 -17.860001 -17.860001 0.00011703153 -0.0002616799 9.0274597e-06 0.00060374704 -17.860001 0 32082 -17.860001 -17.860001 -0.00026204901 -0.00040596031 -0.00039006421 9.8774839e-06 -17.860001 0 Loop time of 0.543308 on 1 procs for 195 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 = -17.860000243 -17.8600006864 -17.8600006864 Force two-norm initial, final = 0.00357697 2.5083e-06 Force max component initial, final = 0.00319165 1.72354e-06 Final line search alpha, max atom move = 1 1.72354e-06 Iterations, force evaluations = 195 390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52372 | 0.52372 | 0.52372 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0045097 | 0.0045097 | 0.0045097 | 0.0 | 0.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00020504 | 0.00020504 | 0.00020504 | 0.0 | 0.04 Other | | 0.01484 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32082 -17.860248 -17.860248 -0.3288838 0.2409937 -0.33902164 -0.88862346 -17.860248 0 32100 -17.860248 -17.860248 0.030595523 0.02315132 0.0019546983 0.066680551 -17.860248 0 32200 -17.860248 -17.860248 -0.021647356 -0.05416053 -0.051596248 0.040814711 -17.860248 0 32300 -17.860248 -17.860248 -0.0047359612 -0.0048856352 -0.0050749595 -0.0042472888 -17.860248 0 32400 -17.860248 -17.860248 -0.00025808522 5.8811817e-05 8.0286237e-05 -0.00091335372 -17.860248 0 32441 -17.860248 -17.860248 5.3093569e-06 -3.7542924e-05 6.0745561e-05 -7.2745659e-06 -17.860248 0 Loop time of 0.799063 on 1 procs for 359 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8602477939 -17.8602484125 -17.8602484125 Force two-norm initial, final = 0.00423012 1.02958e-06 Force max component initial, final = 0.00377275 2.57899e-07 Final line search alpha, max atom move = 0.5 1.2895e-07 Iterations, force evaluations = 359 718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74278 | 0.74278 | 0.74278 | 0.0 | 92.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008182 | 0.008182 | 0.008182 | 0.0 | 1.02 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.05 Other | | 0.04764 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32441 -17.860537 -17.860537 -0.37974697 0.27766251 -0.39267746 -1.0242259 -17.860537 0 32500 -17.860538 -17.860538 -0.030825909 0.035979643 -0.030882846 -0.097574524 -17.860538 0 32600 -17.860538 -17.860538 0.025285833 0.022745127 0.05097541 0.0021369616 -17.860538 0 32700 -17.860538 -17.860538 0.0081197564 0.0056929862 0.0062434139 0.012422869 -17.860538 0 32800 -17.860538 -17.860538 -0.0094835349 -0.0099668273 -0.0087278122 -0.0097559652 -17.860538 0 32900 -17.860538 -17.860538 0.00045614145 0.00046679989 0.00030591701 0.00059570746 -17.860538 0 33000 -17.860538 -17.860538 2.5187951e-05 1.796175e-05 4.8086161e-06 5.2793485e-05 -17.860538 0 33100 -17.860538 -17.860538 3.5715775e-07 -1.3619824e-06 4.5040075e-07 1.9830549e-06 -17.860538 0 33200 -17.860538 -17.860538 -1.2111116e-07 -1.0754363e-07 -5.6438727e-09 -2.5014599e-07 -17.860538 0 33300 -17.860538 -17.860538 3.2609621e-08 2.493759e-08 6.9270394e-08 3.6208799e-09 -17.860538 0 33327 -17.860538 -17.860538 -4.5616744e-09 2.2047518e-08 -2.3292265e-08 -1.2440276e-08 -17.860538 0 Loop time of 2.37368 on 1 procs for 886 steps with 116 atoms 70.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8605368104 -17.8605376307 -17.8605376307 Force two-norm initial, final = 0.00487798 1.47711e-10 Force max component initial, final = 0.00434842 9.88878e-11 Final line search alpha, max atom move = 1 9.88878e-11 Iterations, force evaluations = 886 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.274 | 2.274 | 2.274 | 0.0 | 95.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02018 | 0.02018 | 0.02018 | 0.0 | 0.85 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.01 Modify | 0.00085354 | 0.00085354 | 0.00085354 | 0.0 | 0.04 Other | | 0.07852 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33327 -17.860874 -17.860874 0.31780693 1.4741952 0.37593614 -0.8967106 -17.860874 0 33400 -17.860874 -17.860874 0.0093796572 0.01956421 0.0035003517 0.0050744095 -17.860874 0 33500 -17.860874 -17.860874 0.0021762697 0.0007888555 0.0029529233 0.0027870303 -17.860874 0 33600 -17.860874 -17.860874 0.00012146007 -0.00067751126 0.00059916561 0.00044272586 -17.860874 0 33700 -17.860874 -17.860874 -3.3965725e-05 0.0002496775 3.9513869e-05 -0.00039108855 -17.860874 0 33800 -17.860874 -17.860874 -0.00013229056 -0.00049037657 -0.0010603738 0.0011538787 -17.860874 0 33900 -17.860874 -17.860874 -1.1755362e-07 9.7147547e-07 8.9502981e-07 -2.2191661e-06 -17.860874 0 33973 -17.860874 -17.860874 1.7813799e-08 5.8005857e-07 1.0555892e-06 -1.5822064e-06 -17.860874 0 Loop time of 2.88239 on 1 procs for 646 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 = -17.8608737717 -17.8608744704 -17.8608744704 Force two-norm initial, final = 0.00753428 8.76338e-09 Force max component initial, final = 0.00625871 6.71745e-09 Final line search alpha, max atom move = 1 6.71745e-09 Iterations, force evaluations = 646 1291 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7828 | 2.7828 | 2.7828 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044829 | 0.044829 | 0.044829 | 0.0 | 1.56 Output | 0.00011539 | 0.00011539 | 0.00011539 | 0.0 | 0.00 Modify | 0.00072336 | 0.00072336 | 0.00072336 | 0.0 | 0.03 Other | | 0.05395 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33973 -17.86126 -17.86126 -0.48726495 0.34236834 -0.51120257 -1.2929606 -17.86126 0 34000 -17.861261 -17.861261 -0.24597887 -0.24586817 -0.41184095 -0.080227502 -17.861261 0 34100 -17.861261 -17.861261 -0.014998677 -0.017151863 -0.060927673 0.033083506 -17.861261 0 34200 -17.861261 -17.861261 -0.0016517301 -0.0081990865 -0.00046233644 0.0037062327 -17.861261 0 34300 -17.861261 -17.861261 -0.00048093026 -0.00031869966 -0.0024685648 0.0013444737 -17.861261 0 34400 -17.861261 -17.861261 -8.4146722e-05 -5.9893966e-05 -0.00012172276 -7.0823442e-05 -17.861261 0 34437 -17.861261 -17.861261 -9.1901967e-05 0.00030271228 -1.4494451e-05 -0.00056392373 -17.861261 0 Loop time of 1.76333 on 1 procs for 464 steps with 116 atoms 63.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8612596655 -17.8612609704 -17.8612609704 Force two-norm initial, final = 0.00617203 2.73475e-06 Force max component initial, final = 0.00548932 2.39417e-06 Final line search alpha, max atom move = 1 2.39417e-06 Iterations, force evaluations = 464 927 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6678 | 1.6678 | 1.6678 | 0.0 | 94.58 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.04 Comm | 0.012614 | 0.012614 | 0.012614 | 0.0 | 0.72 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.01 Modify | 0.00052333 | 0.00052333 | 0.00052333 | 0.0 | 0.03 Other | | 0.08159 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15606 ave 15606 max 15606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15606 Ave neighs/atom = 134.534 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34437 -17.861686 -17.861686 -0.53658989 0.37951242 -0.56516979 -1.4241123 -17.861686 0 34500 -17.861688 -17.861688 -0.00064323546 0.0015027981 0.0020999466 -0.005532451 -17.861688 0 34600 -17.861688 -17.861688 -0.0031070586 -0.0023997759 -0.0039761054 -0.0029452945 -17.861688 0 34700 -17.861688 -17.861688 -0.00040843246 -0.00025923567 -0.00041681419 -0.00054924753 -17.861688 0 34792 -17.861688 -17.861688 6.1685192e-09 -1.9228011e-07 -2.6391728e-07 4.7470294e-07 -17.861688 0 Loop time of 1.22871 on 1 procs for 355 steps with 116 atoms 66.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8616859912 -17.8616875732 -17.8616875732 Force two-norm initial, final = 0.0068034 1.78139e-08 Force max component initial, final = 0.00604604 3.48913e-09 Final line search alpha, max atom move = 0.5 1.74457e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1567 | 1.1567 | 1.1567 | 0.0 | 94.14 Neigh | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.06 Comm | 0.009398 | 0.009398 | 0.009398 | 0.0 | 0.76 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.01 Modify | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.03 Other | | 0.06141 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 34792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34792 -17.862152 -17.862152 -0.58497824 0.41629215 -0.61912771 -1.5520992 -17.862152 0 34800 -17.862153 -17.862153 0.061650282 0.081187287 0.071487809 0.032275751 -17.862153 0 34900 -17.862154 -17.862154 -0.0023964904 -0.0016246587 -0.0093131232 0.0037483106 -17.862154 0 35000 -17.862154 -17.862154 -1.155649e-05 2.409279e-05 -3.0171168e-05 -2.8591093e-05 -17.862154 0 35100 -17.862154 -17.862154 4.8383806e-06 2.7800936e-06 1.6430726e-06 1.0091976e-05 -17.862154 0 35200 -17.862154 -17.862154 -1.758686e-07 -3.3703071e-07 -1.6720308e-07 -2.3372005e-08 -17.862154 0 35300 -17.862154 -17.862154 -1.331063e-08 5.462222e-08 2.3144857e-08 -1.1769897e-07 -17.862154 0 35334 -17.862154 -17.862154 -2.3288577e-09 -3.1900387e-09 -4.1069867e-09 3.1045245e-10 -17.862154 0 Loop time of 1.8977 on 1 procs for 542 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8621518801 -17.8621537605 -17.8621537605 Force two-norm initial, final = 0.00742216 2.30075e-11 Force max component initial, final = 0.0065893 1.74356e-11 Final line search alpha, max atom move = 1 1.74356e-11 Iterations, force evaluations = 542 1081 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.806 | 1.806 | 1.806 | 0.0 | 95.17 Neigh | 0.0010691 | 0.0010691 | 0.0010691 | 0.0 | 0.06 Comm | 0.026944 | 0.026944 | 0.026944 | 0.0 | 1.42 Output | 0.00013542 | 0.00013542 | 0.00013542 | 0.0 | 0.01 Modify | 0.00061536 | 0.00061536 | 0.00061536 | 0.0 | 0.03 Other | | 0.06289 | | | 3.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35334 -17.862657 -17.862657 -0.63261234 0.45364074 -0.67311332 -1.6783644 -17.862657 0 35400 -17.862659 -17.862659 -0.0032831973 0.00026981365 -0.0012228108 -0.0088965948 -17.862659 0 35500 -17.862659 -17.862659 -0.00051314076 -0.00053600996 -0.00084994098 -0.00015347134 -17.862659 0 35600 -17.862659 -17.862659 -0.00065028981 -0.00094482779 -0.000869855 -0.00013618664 -17.862659 0 35679 -17.862659 -17.862659 3.4474738e-05 6.1435387e-05 5.0100105e-05 -8.1112769e-06 -17.862659 0 Loop time of 1.37032 on 1 procs for 345 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 = -17.8626567425 -17.8626589424 -17.8626589424 Force two-norm initial, final = 0.00803478 5.98785e-07 Force max component initial, final = 0.00712521 2.60807e-07 Final line search alpha, max atom move = 1 2.60807e-07 Iterations, force evaluations = 345 690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2727 | 1.2727 | 1.2727 | 0.0 | 92.87 Neigh | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.07 Comm | 0.0088072 | 0.0088072 | 0.0088072 | 0.0 | 0.64 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.00037289 | 0.00037289 | 0.00037289 | 0.0 | 0.03 Other | | 0.08743 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35679 -17.8632 -17.8632 -0.67926651 0.49134216 -0.72705394 -1.8020878 -17.8632 0 35700 -17.863202 -17.863202 0.13461732 0.14289641 0.075455431 0.18550011 -17.863202 0 35800 -17.863202 -17.863202 -0.013942557 -0.028141969 -0.028864434 0.015178731 -17.863202 0 35900 -17.863202 -17.863202 0.0019129159 0.0047420451 0.013720267 -0.012723564 -17.863202 0 36000 -17.863202 -17.863202 -8.7290035e-05 0.00018427283 -0.0031979788 0.0027518358 -17.863202 0 36100 -17.863202 -17.863202 0.00030578868 0.00037555158 0.00098230875 -0.00044049429 -17.863202 0 36175 -17.863202 -17.863202 -2.2809861e-06 -2.2268483e-05 -4.2188852e-05 5.7614377e-05 -17.863202 0 Loop time of 1.23532 on 1 procs for 496 steps with 116 atoms 86.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8631999119 -17.8632024504 -17.8632024504 Force two-norm initial, final = 0.00863784 3.53597e-07 Force max component initial, final = 0.00765031 2.44588e-07 Final line search alpha, max atom move = 1 2.44588e-07 Iterations, force evaluations = 496 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1814 | 1.1814 | 1.1814 | 0.0 | 95.64 Neigh | 0.00084615 | 0.00084615 | 0.00084615 | 0.0 | 0.07 Comm | 0.01252 | 0.01252 | 0.01252 | 0.0 | 1.01 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.04 Other | | 0.03993 | | | 3.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36175 -17.863781 -17.863781 -0.72494226 0.52921794 -0.78113256 -1.9229122 -17.863781 0 36200 -17.863783 -17.863783 0.0038552684 -0.062638676 0.095122636 -0.020918155 -17.863783 0 36300 -17.863784 -17.863784 -0.010055421 0.013470303 -0.01548188 -0.028154686 -17.863784 0 36400 -17.863784 -17.863784 -0.00077825135 0.00078116653 -0.0018032065 -0.0013127141 -17.863784 0 36500 -17.863784 -17.863784 -0.0027602782 -0.0021954791 -0.0032477697 -0.0028375857 -17.863784 0 36600 -17.863784 -17.863784 -0.00078787309 -0.00074759991 -0.00079285432 -0.00082316504 -17.863784 0 36700 -17.863784 -17.863784 -0.00036630287 -0.00064632055 -0.00040929464 -4.3293435e-05 -17.863784 0 36705 -17.863784 -17.863784 7.0185361e-05 2.4624799e-05 7.6144082e-05 0.0001097872 -17.863784 0 Loop time of 1.2739 on 1 procs for 530 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 = -17.8637806387 -17.8637835305 -17.8637835305 Force two-norm initial, final = 0.00923 6.77236e-07 Force max component initial, final = 0.00816307 4.66066e-07 Final line search alpha, max atom move = 1 4.66066e-07 Iterations, force evaluations = 530 1058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1901 | 1.1901 | 1.1901 | 0.0 | 93.42 Neigh | 0.00098801 | 0.00098801 | 0.00098801 | 0.0 | 0.08 Comm | 0.026068 | 0.026068 | 0.026068 | 0.0 | 2.05 Output | 0.00012374 | 0.00012374 | 0.00012374 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.04 Other | | 0.05613 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 36705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36705 -17.8644 -17.8644 -2.2732984 -0.26001605 -2.4916393 -4.0682399 -17.8644 0 36800 -17.864408 -17.864408 0.011836725 0.011274383 -0.0098843127 0.034120105 -17.864408 0 36900 -17.864408 -17.864408 0.001132818 -0.00032401081 0.0032387481 0.00048371669 -17.864408 0 37000 -17.864408 -17.864408 0.0012831329 0.0016079557 0.0025502076 -0.00030876466 -17.864408 0 37067 -17.864408 -17.864408 -5.4517557e-05 -6.0599551e-05 -4.9009e-05 -5.3944119e-05 -17.864408 0 Loop time of 0.854804 on 1 procs for 362 steps with 116 atoms 92.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8644003274 -17.8644081747 -17.8644081747 Force two-norm initial, final = 0.0203947 4.61124e-07 Force max component initial, final = 0.0172699 2.57231e-07 Final line search alpha, max atom move = 1 2.57231e-07 Iterations, force evaluations = 362 724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81488 | 0.81488 | 0.81488 | 0.0 | 95.33 Neigh | 0.00085807 | 0.00085807 | 0.00085807 | 0.0 | 0.10 Comm | 0.009124 | 0.009124 | 0.009124 | 0.0 | 1.07 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.01 Modify | 0.00035667 | 0.00035667 | 0.00035667 | 0.0 | 0.04 Other | | 0.02952 | | | 3.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37067 -17.865081 -17.865081 -0.82554857 0.61187513 -0.90713497 -2.1813859 -17.865081 0 37100 -17.865084 -17.865084 0.19265222 0.18242035 0.096534802 0.29900149 -17.865084 0 37200 -17.865084 -17.865084 0.0014636459 0.0042861707 0.0016111591 -0.001506392 -17.865084 0 37300 -17.865084 -17.865084 0.0013399731 0.0054600679 0.0001842112 -0.0016243597 -17.865084 0 37400 -17.865084 -17.865084 0.0022917929 0.0087370984 0.00023316295 -0.0020948827 -17.865084 0 37495 -17.865084 -17.865084 -8.1094034e-06 1.6011291e-06 -1.7813609e-05 -8.1157307e-06 -17.865084 0 Loop time of 1.48591 on 1 procs for 428 steps with 116 atoms 56.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8650807771 -17.8650844651 -17.8650844651 Force two-norm initial, final = 0.0105127 1.5425e-07 Force max component initial, final = 0.0092595 7.56133e-08 Final line search alpha, max atom move = 0.5 3.78066e-08 Iterations, force evaluations = 428 855 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4329 | 1.4329 | 1.4329 | 0.0 | 96.44 Neigh | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.05 Comm | 0.01011 | 0.01011 | 0.01011 | 0.0 | 0.68 Output | 7.0572e-05 | 7.0572e-05 | 7.0572e-05 | 0.0 | 0.00 Modify | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.03 Other | | 0.04165 | | | 2.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37495 -17.8658 -17.8658 0.63147088 2.4009877 -0.2283711 -0.27820393 -17.8658 0 37500 -17.865802 -17.865802 -0.24340416 0.70689067 -2.4022646 0.96516146 -17.865802 0 37600 -17.865802 -17.865802 -0.0022011678 -0.002583792 -0.0050979511 0.0010782395 -17.865802 0 37628 -17.865802 -17.865802 6.4000805e-05 5.4667287e-05 0.00018617397 -4.8838845e-05 -17.865802 0 Loop time of 0.347953 on 1 procs for 133 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 = -17.8658003015 -17.8658020911 -17.8658020911 Force two-norm initial, final = 0.0104174 1.44742e-06 Force max component initial, final = 0.0101914 7.90269e-07 Final line search alpha, max atom move = 1 7.90269e-07 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33552 | 0.33552 | 0.33552 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030792 | 0.0030792 | 0.0030792 | 0.0 | 0.88 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.01 Modify | 0.00013399 | 0.00013399 | 0.00013399 | 0.0 | 0.04 Other | | 0.009182 | | | 2.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37628 -17.866567 -17.866567 -0.91667894 0.68017377 -1.0183152 -2.4118954 -17.866567 0 37700 -17.866571 -17.866571 0.064296299 -0.0078197791 0.051977866 0.14873081 -17.866571 0 37800 -17.866571 -17.866571 0.0019188137 0.0019510815 -0.0022169061 0.0060222658 -17.866571 0 37900 -17.866571 -17.866571 0.00052136796 -0.001650966 0.00094963316 0.0022654367 -17.866571 0 38000 -17.866571 -17.866571 -0.00016634483 -7.3564589e-05 -0.00053827047 0.00011280056 -17.866571 0 38100 -17.866571 -17.866571 1.4817439e-05 1.5504829e-05 1.8340742e-05 1.0606745e-05 -17.866571 0 38200 -17.866571 -17.866571 -3.0870458e-06 -2.805198e-06 -3.58776e-06 -2.8681795e-06 -17.866571 0 38214 -17.866571 -17.866571 -4.2391246e-06 -2.8213477e-06 1.5019379e-06 -1.1397964e-05 -17.866571 0 Loop time of 2.35296 on 1 procs for 586 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 = -17.8665665928 -17.8665710934 -17.8665710934 Force two-norm initial, final = 0.0116493 5.0506e-08 Force max component initial, final = 0.0102379 4.83816e-08 Final line search alpha, max atom move = 1 4.83816e-08 Iterations, force evaluations = 586 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2376 | 2.2376 | 2.2376 | 0.0 | 95.10 Neigh | 0.0010271 | 0.0010271 | 0.0010271 | 0.0 | 0.04 Comm | 0.026327 | 0.026327 | 0.026327 | 0.0 | 1.12 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.03 Other | | 0.08729 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38214 -17.867367 -17.867367 -0.95526076 0.72012435 -1.0722307 -2.5136759 -17.867367 0 38300 -17.867372 -17.867372 0.019173566 0.085145726 -0.041372004 0.013746978 -17.867372 0 38400 -17.867372 -17.867372 0.0034028451 -0.003113493 0.019756546 -0.006434518 -17.867372 0 38500 -17.867372 -17.867372 0.00079675909 0.012073702 -0.004489127 -0.0051942981 -17.867372 0 38600 -17.867372 -17.867372 -0.00062871413 -0.0029461296 0.0011078053 -4.7818006e-05 -17.867372 0 38700 -17.867372 -17.867372 -0.0011296438 -0.00059837763 -0.00083690282 -0.0019536509 -17.867372 0 38784 -17.867372 -17.867372 -0.00022881757 0.00038273292 -0.00074509646 -0.00032408916 -17.867372 0 Loop time of 2.25818 on 1 procs for 570 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 = -17.8673674032 -17.8673723022 -17.8673723022 Force two-norm initial, final = 0.0121701 4.29567e-06 Force max component initial, final = 0.0106696 3.16258e-06 Final line search alpha, max atom move = 1 3.16258e-06 Iterations, force evaluations = 570 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0735 | 2.0735 | 2.0735 | 0.0 | 91.82 Neigh | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.06 Comm | 0.042064 | 0.042064 | 0.042064 | 0.0 | 1.86 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00060225 | 0.00060225 | 0.00060225 | 0.0 | 0.03 Other | | 0.1405 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 38784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38784 -17.868199 -17.868199 -0.9921185 0.76099522 -1.1265429 -2.6108079 -17.868199 0 38800 -17.868203 -17.868203 0.093810901 -0.086121284 0.87058368 -0.50302969 -17.868203 0 38900 -17.868204 -17.868204 0.014235367 -0.0025920447 0.013627282 0.031670863 -17.868204 0 39000 -17.868204 -17.868204 0.0076066254 0.053571966 -0.0010221274 -0.029729962 -17.868204 0 39100 -17.868204 -17.868204 0.01040718 0.020236186 0.0018008529 0.0091845011 -17.868204 0 39200 -17.868204 -17.868204 0.00016336558 -0.00094992962 -0.0012393498 0.0026793762 -17.868204 0 39300 -17.868204 -17.868204 0.00079462086 -0.0004137455 0.00044043272 0.0023571754 -17.868204 0 39400 -17.868204 -17.868204 0.00054147241 0.00035347204 0.00044803343 0.00082291177 -17.868204 0 39500 -17.868204 -17.868204 2.5017019e-05 -0.00024418433 -0.00016922529 0.00048846068 -17.868204 0 39562 -17.868204 -17.868204 -6.8876807e-07 1.0233533e-05 6.1576392e-07 -1.2915601e-05 -17.868204 0 Loop time of 3.26175 on 1 procs for 778 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 = -17.8681989756 -17.8682042643 -17.8682042643 Force two-norm initial, final = 0.0126749 1.04479e-07 Force max component initial, final = 0.0110816 5.48205e-08 Final line search alpha, max atom move = 1 5.48205e-08 Iterations, force evaluations = 778 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1429 | 3.1429 | 3.1429 | 0.0 | 96.36 Neigh | 0.0020361 | 0.0020361 | 0.0020361 | 0.0 | 0.06 Comm | 0.019512 | 0.019512 | 0.019512 | 0.0 | 0.60 Output | 0.0001812 | 0.0001812 | 0.0001812 | 0.0 | 0.01 Modify | 0.00086164 | 0.00086164 | 0.00086164 | 0.0 | 0.03 Other | | 0.09628 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 39562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39562 -17.86906 -17.86906 -1.0264368 0.80158435 -1.1791125 -2.7017822 -17.86906 0 39600 -17.869065 -17.869065 -0.022560355 0.14419081 -0.01215992 -0.19971196 -17.869065 0 39700 -17.869065 -17.869065 0.0087076262 0.0091283464 -6.4709765e-05 0.017059242 -17.869065 0 39800 -17.869065 -17.869065 0.00030222793 -0.0021554611 -0.0066481765 0.0097103214 -17.869065 0 39900 -17.869065 -17.869065 -0.022359269 -0.015632183 -0.027636211 -0.023809414 -17.869065 0 40000 -17.869065 -17.869065 0.0006105924 0.00011393635 0.00064274659 0.0010750943 -17.869065 0 40100 -17.869065 -17.869065 -3.0786064e-05 -0.00078476196 0.00015017679 0.00054222698 -17.869065 0 40182 -17.869065 -17.869065 7.2896917e-05 8.158839e-05 0.00014267489 -5.5725284e-06 -17.869065 0 Loop time of 1.59384 on 1 procs for 620 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 = -17.8690596811 -17.8690653677 -17.8690653677 Force two-norm initial, final = 0.0131535 7.56768e-07 Force max component initial, final = 0.0114673 6.0555e-07 Final line search alpha, max atom move = 1 6.0555e-07 Iterations, force evaluations = 620 1239 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5092 | 1.5092 | 1.5092 | 0.0 | 94.69 Neigh | 0.007148 | 0.007148 | 0.007148 | 0.0 | 0.45 Comm | 0.014414 | 0.014414 | 0.014414 | 0.0 | 0.90 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.01 Modify | 0.00059414 | 0.00059414 | 0.00059414 | 0.0 | 0.04 Other | | 0.06241 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40182 -17.869948 -17.869948 -1.0586521 0.84313508 -1.2320078 -2.7870837 -17.869948 0 40200 -17.869953 -17.869953 -0.0041195736 -0.015516896 0.0054044178 -0.0022462429 -17.869953 0 40300 -17.869954 -17.869954 0.0071149572 0.01103192 0.0050692694 0.0052436821 -17.869954 0 40400 -17.869954 -17.869954 0.0097196857 0.001793363 0.011576019 0.015789675 -17.869954 0 40500 -17.869954 -17.869954 0.00085302414 0.0013002225 0.00032509272 0.00093375718 -17.869954 0 40579 -17.869954 -17.869954 -0.00015500983 -1.8226815e-05 -4.943208e-05 -0.00039737059 -17.869954 0 Loop time of 1.17436 on 1 procs for 397 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 = -17.8699477638 -17.8699538288 -17.8699538288 Force two-norm initial, final = 0.0136123 1.83359e-06 Force max component initial, final = 0.011829 1.68654e-06 Final line search alpha, max atom move = 1 1.68654e-06 Iterations, force evaluations = 397 792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.111 | 1.111 | 1.111 | 0.0 | 94.60 Neigh | 0.0007081 | 0.0007081 | 0.0007081 | 0.0 | 0.06 Comm | 0.0091407 | 0.0091407 | 0.0091407 | 0.0 | 0.78 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.01 Modify | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.03 Other | | 0.05306 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40579 -17.870861 -17.870861 -1.0886884 0.88503764 -1.2848721 -2.8662306 -17.870861 0 40600 -17.870867 -17.870867 -0.0199261 0.54658374 -0.31536871 -0.29099333 -17.870867 0 40700 -17.870868 -17.870868 0.028365676 0.041228596 0.010560121 0.033308313 -17.870868 0 40800 -17.870868 -17.870868 0.00049866377 0.006150156 -0.0068819355 0.0022277707 -17.870868 0 40900 -17.870868 -17.870868 0.0003091395 0.0028364857 -0.0026782701 0.00076920285 -17.870868 0 40926 -17.870868 -17.870868 9.3971204e-05 0.00012349951 -0.00017453086 0.00033294496 -17.870868 0 Loop time of 1.04109 on 1 procs for 347 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 = -17.8708612484 -17.8708676777 -17.8708676777 Force two-norm initial, final = 0.0140483 2.01742e-06 Force max component initial, final = 0.0121646 1.41306e-06 Final line search alpha, max atom move = 1 1.41306e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.97497 | 0.97497 | 0.97497 | 0.0 | 93.65 Neigh | 0.00070596 | 0.00070596 | 0.00070596 | 0.0 | 0.07 Comm | 0.023857 | 0.023857 | 0.023857 | 0.0 | 2.29 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.03 Other | | 0.04114 | | | 3.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40926 -17.871798 -17.871798 -1.1155419 0.92771858 -1.3372247 -2.9371196 -17.871798 0 41000 -17.871805 -17.871805 -0.024994796 -0.031367231 -0.029154608 -0.014462549 -17.871805 0 41100 -17.871805 -17.871805 -0.0032202803 -0.00077334792 -0.0049936311 -0.0038938621 -17.871805 0 41200 -17.871805 -17.871805 -0.0067771744 -0.019723895 0.006307022 -0.0069146503 -17.871805 0 41300 -17.871805 -17.871805 -0.00012706245 0.0033494578 0.00074795474 -0.0044785999 -17.871805 0 41400 -17.871805 -17.871805 -0.0002124606 -0.00025510822 -9.1461653e-05 -0.00029081192 -17.871805 0 41424 -17.871805 -17.871805 -0.00025896304 -0.00025638476 -0.00025098634 -0.00026951801 -17.871805 0 Loop time of 1.97501 on 1 procs for 498 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 = -17.8717979704 -17.8718047435 -17.8718047435 Force two-norm initial, final = 0.0144538 1.9476e-06 Force max component initial, final = 0.012465 1.14383e-06 Final line search alpha, max atom move = 1 1.14383e-06 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8822 | 1.8822 | 1.8822 | 0.0 | 95.30 Neigh | 0.00070906 | 0.00070906 | 0.00070906 | 0.0 | 0.04 Comm | 0.027532 | 0.027532 | 0.027532 | 0.0 | 1.39 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.00055838 | 0.00055838 | 0.00055838 | 0.0 | 0.03 Other | | 0.06392 | | | 3.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41424 -17.872756 -17.872756 -1.1400477 0.97042211 -1.3889893 -3.0015758 -17.872756 0 41500 -17.872763 -17.872763 -0.015047433 -0.009545223 0.0091975956 -0.044794673 -17.872763 0 41600 -17.872763 -17.872763 -0.013851435 -0.031779788 0.01974285 -0.029517367 -17.872763 0 41700 -17.872763 -17.872763 -0.002310589 -0.0022276274 -0.0030110211 -0.0016931186 -17.872763 0 41800 -17.872763 -17.872763 -0.00036661613 0.00043020912 0.0025600539 -0.0040901114 -17.872763 0 41900 -17.872763 -17.872763 -0.00054422584 0.0016868951 -0.000881761 -0.0024378116 -17.872763 0 42000 -17.872763 -17.872763 8.540341e-06 -6.450991e-06 -1.0106134e-05 4.2178148e-05 -17.872763 0 42015 -17.872763 -17.872763 -1.1163e-06 -1.2193154e-06 1.1409295e-06 -3.270514e-06 -17.872763 0 Loop time of 2.60244 on 1 procs for 591 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 = -17.8727555468 -17.8727626391 -17.8727626391 Force two-norm initial, final = 0.0148347 1.78953e-08 Force max component initial, final = 0.0127381 1.38795e-08 Final line search alpha, max atom move = 1 1.38795e-08 Iterations, force evaluations = 591 1181 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4337 | 2.4337 | 2.4337 | 0.0 | 93.52 Neigh | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.05 Comm | 0.059126 | 0.059126 | 0.059126 | 0.0 | 2.27 Output | 0.00011277 | 0.00011277 | 0.00011277 | 0.0 | 0.00 Modify | 0.00065184 | 0.00065184 | 0.00065184 | 0.0 | 0.03 Other | | 0.1074 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42015 -17.873731 -17.873731 -1.1607401 1.0143149 -1.4397899 -3.0567452 -17.873731 0 42100 -17.873739 -17.873739 0.0047909074 -0.15007883 0.029186948 0.1352646 -17.873739 0 42200 -17.873739 -17.873739 0.020019444 0.027128189 0.013997231 0.018932912 -17.873739 0 42300 -17.873739 -17.873739 -0.00075552654 -0.00044729122 0.0019478352 -0.0037671236 -17.873739 0 42400 -17.873739 -17.873739 0.00083607508 0.00035841332 0.00052753132 0.0016222806 -17.873739 0 42500 -17.873739 -17.873739 9.8079491e-05 3.1455507e-05 -5.5636601e-05 0.00031841957 -17.873739 0 42589 -17.873739 -17.873739 -3.893409e-05 -6.4481638e-05 -8.776877e-05 3.5448138e-05 -17.873739 0 Loop time of 2.26025 on 1 procs for 574 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 = -17.8737313695 -17.8737387455 -17.8737387455 Force two-norm initial, final = 0.0151813 5.18997e-07 Force max component initial, final = 0.0129718 3.72452e-07 Final line search alpha, max atom move = 1 3.72452e-07 Iterations, force evaluations = 574 1145 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1462 | 2.1462 | 2.1462 | 0.0 | 94.95 Neigh | 0.0017059 | 0.0017059 | 0.0017059 | 0.0 | 0.08 Comm | 0.025867 | 0.025867 | 0.025867 | 0.0 | 1.14 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.03 Other | | 0.0858 | | | 3.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42589 -17.874723 -17.874723 -1.1782451 1.0584371 -1.4901718 -3.1030007 -17.874723 0 42600 -17.874728 -17.874728 1.0154225 0.088516143 0.66933442 2.2884168 -17.874728 0 42700 -17.87473 -17.87473 0.012733797 0.0034387203 0.008074097 0.026688574 -17.87473 0 42800 -17.87473 -17.87473 -0.0017750168 -0.0050662772 -0.0035393941 0.0032806209 -17.87473 0 42900 -17.87473 -17.87473 -0.0042784861 -0.00098116415 -0.0027196982 -0.0091345959 -17.87473 0 42932 -17.87473 -17.87473 -0.00018838827 -0.00030664594 -0.00035259676 9.4077879e-05 -17.87473 0 Loop time of 0.95661 on 1 procs for 343 steps with 116 atoms 73.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8747225724 -17.8747301959 -17.8747301959 Force two-norm initial, final = 0.0154952 2.12172e-06 Force max component initial, final = 0.0131676 1.49622e-06 Final line search alpha, max atom move = 1 1.49622e-06 Iterations, force evaluations = 343 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90437 | 0.90437 | 0.90437 | 0.0 | 94.54 Neigh | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.18 Comm | 0.0084009 | 0.0084009 | 0.0084009 | 0.0 | 0.88 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.01 Modify | 0.00035858 | 0.00035858 | 0.00035858 | 0.0 | 0.04 Other | | 0.04169 | | | 4.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42932 -17.875726 -17.875726 -1.1920875 1.1029205 -1.5398396 -3.1393433 -17.875726 0 43000 -17.875734 -17.875734 0.034538339 0.043629104 0.21710838 -0.15712246 -17.875734 0 43100 -17.875734 -17.875734 0.0011088093 -0.00071662914 0.00092471263 0.0031183445 -17.875734 0 43200 -17.875734 -17.875734 1.5292958e-05 1.2751398e-05 2.7468164e-05 5.6593132e-06 -17.875734 0 43239 -17.875734 -17.875734 -1.0430477e-05 1.042619e-05 -1.1186573e-05 -3.053105e-05 -17.875734 0 Loop time of 1.18185 on 1 procs for 307 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 = -17.8757260305 -17.8757338595 -17.8757338595 Force two-norm initial, final = 0.0157729 2.29561e-07 Force max component initial, final = 0.0133214 1.29555e-07 Final line search alpha, max atom move = 1 1.29555e-07 Iterations, force evaluations = 307 614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.121 | 1.121 | 1.121 | 0.0 | 94.85 Neigh | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.14 Comm | 0.007508 | 0.007508 | 0.007508 | 0.0 | 0.64 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.03 Other | | 0.05127 | | | 4.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 43239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43239 -17.876748 -17.876748 -1.9578888 -0.11341669 -1.587872 -4.1723779 -17.876748 0 43300 -17.876758 -17.876758 0.017343975 -0.075648312 -0.060848995 0.18852923 -17.876758 0 43400 -17.876759 -17.876759 -0.2155651 -0.25663236 -0.19273511 -0.19732784 -17.876759 0 43500 -17.876759 -17.876759 -0.00567526 0.012819297 0.014131188 -0.043976266 -17.876759 0 43600 -17.876759 -17.876759 -0.0048557159 -0.0043378306 -0.0044799304 -0.0057493868 -17.876759 0 43700 -17.876759 -17.876759 0.00021475552 0.0056741343 0.0035935152 -0.0086233829 -17.876759 0 43800 -17.876759 -17.876759 0.0039138511 0.0055725992 -0.0012454664 0.0074144207 -17.876759 0 43900 -17.876759 -17.876759 -0.0059637307 -0.0089594483 -0.0035082363 -0.0054235075 -17.876759 0 44000 -17.876759 -17.876759 -0.00053479138 -0.00057955714 -0.00079399963 -0.00023081738 -17.876759 0 44100 -17.876759 -17.876759 1.0914884e-07 5.0252856e-05 0.00020699569 -0.0002569211 -17.876759 0 44142 -17.876759 -17.876759 -1.0874166e-05 -5.6509081e-05 -1.5751516e-05 3.9638099e-05 -17.876759 0 Loop time of 3.3255 on 1 procs for 903 steps with 116 atoms 55.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8767481203 -17.8767589175 -17.8767589175 Force two-norm initial, final = 0.0191602 3.4411e-07 Force max component initial, final = 0.0177043 2.39765e-07 Final line search alpha, max atom move = 1 2.39765e-07 Iterations, force evaluations = 903 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1714 | 3.1714 | 3.1714 | 0.0 | 95.37 Neigh | 0.0014081 | 0.0014081 | 0.0014081 | 0.0 | 0.04 Comm | 0.021945 | 0.021945 | 0.021945 | 0.0 | 0.66 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 0.00096631 | 0.00096631 | 0.00096631 | 0.0 | 0.03 Other | | 0.1296 | | | 3.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44142 -17.877788 -17.877788 -1.21733 1.1877525 -1.6394253 -3.2003172 -17.877788 0 44200 -17.877796 -17.877796 -0.22013429 -0.19125596 -0.20701931 -0.26212759 -17.877796 0 44300 -17.877796 -17.877796 0.067093304 0.042654992 0.084086516 0.074538405 -17.877796 0 44400 -17.877796 -17.877796 -0.0099778526 -0.016366279 -0.0051208666 -0.0084464119 -17.877796 0 44500 -17.877796 -17.877796 -0.0036066723 -0.0055536283 -0.0053201265 5.3737773e-05 -17.877796 0 44600 -17.877796 -17.877796 -0.003081975 -0.0033720689 0.0010022507 -0.0068761068 -17.877796 0 44700 -17.877796 -17.877796 0.00051874821 0.0011793284 0.0008194162 -0.00044249994 -17.877796 0 44774 -17.877796 -17.877796 -0.00019037875 -0.00042065188 -0.00041970834 0.00026922396 -17.877796 0 Loop time of 2.16171 on 1 procs for 632 steps with 116 atoms 59.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8777877425 -17.8777958801 -17.8777958801 Force two-norm initial, final = 0.0162835 3.30424e-06 Force max component initial, final = 0.0135788 1.7847e-06 Final line search alpha, max atom move = 1 1.7847e-06 Iterations, force evaluations = 632 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0651 | 2.0651 | 2.0651 | 0.0 | 95.53 Neigh | 0.0015113 | 0.0015113 | 0.0015113 | 0.0 | 0.07 Comm | 0.015323 | 0.015323 | 0.015323 | 0.0 | 0.71 Output | 0.00012088 | 0.00012088 | 0.00012088 | 0.0 | 0.01 Modify | 0.00065589 | 0.00065589 | 0.00065589 | 0.0 | 0.03 Other | | 0.07895 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44774 -17.878826 -17.878826 -1.2181164 1.2336913 -1.6858252 -3.2022154 -17.878826 0 44800 -17.878834 -17.878834 0.067439811 0.07054395 0.064366196 0.067409286 -17.878834 0 44900 -17.878834 -17.878834 -0.020343028 -0.032258213 0.0031067723 -0.031877642 -17.878834 0 45000 -17.878834 -17.878834 -0.0011927325 -0.0042287901 -0.0028865754 0.003537168 -17.878834 0 45100 -17.878834 -17.878834 0.0003485919 0.0024972112 -0.0016513183 0.00019988284 -17.878834 0 45200 -17.878834 -17.878834 -0.0023798964 -0.0018499554 -0.0024730134 -0.0028167204 -17.878834 0 45300 -17.878834 -17.878834 0.00028023295 0.00038008093 0.00055836096 -9.774304e-05 -17.878834 0 45342 -17.878834 -17.878834 -3.808919e-05 6.7014799e-05 -6.9791872e-05 -0.0001114905 -17.878834 0 Loop time of 2.16378 on 1 procs for 568 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 = -17.8788260009 -17.8788341835 -17.8788341835 Force two-norm initial, final = 0.0164366 6.58966e-07 Force max component initial, final = 0.0135864 4.73037e-07 Final line search alpha, max atom move = 1 4.73037e-07 Iterations, force evaluations = 568 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.058 | 2.058 | 2.058 | 0.0 | 95.11 Neigh | 0.0019875 | 0.0019875 | 0.0019875 | 0.0 | 0.09 Comm | 0.014321 | 0.014321 | 0.014321 | 0.0 | 0.66 Output | 0.00011468 | 0.00011468 | 0.00011468 | 0.0 | 0.01 Modify | 0.00057554 | 0.00057554 | 0.00057554 | 0.0 | 0.03 Other | | 0.08879 | | | 4.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45342 -17.879861 -17.879861 -1.2134853 1.2809225 -1.7299355 -3.1914428 -17.879861 0 45400 -17.879869 -17.879869 -0.00013932076 0.018444245 -0.022717798 0.0038555908 -17.879869 0 45500 -17.879869 -17.879869 -0.0023931383 -0.0015816107 -0.001495033 -0.0041027711 -17.879869 0 45600 -17.879869 -17.879869 -0.00068247937 -0.0054493955 0.0006837793 0.002718178 -17.879869 0 45700 -17.879869 -17.879869 -0.00079031387 0.0022583483 -0.0058398453 0.0012105554 -17.879869 0 45710 -17.879869 -17.879869 8.5919074e-05 -0.00029290591 0.00024988066 0.00030078247 -17.879869 0 Loop time of 0.745316 on 1 procs for 368 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 = -17.8798613357 -17.8798694876 -17.8798694876 Force two-norm initial, final = 0.0165445 3.04416e-06 Force max component initial, final = 0.0135402 1.27613e-06 Final line search alpha, max atom move = 1 1.27613e-06 Iterations, force evaluations = 368 735 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70667 | 0.70667 | 0.70667 | 0.0 | 94.82 Neigh | 0.0026731 | 0.0026731 | 0.0026731 | 0.0 | 0.36 Comm | 0.0088367 | 0.0088367 | 0.0088367 | 0.0 | 1.19 Output | 0.00011873 | 0.00011873 | 0.00011873 | 0.0 | 0.02 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.05 Other | | 0.02663 | | | 3.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 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 : 45710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45710 -17.880889 -17.880889 -1.2034097 1.3276553 -1.7722907 -3.1655937 -17.880889 0 45800 -17.880897 -17.880897 -0.09391788 -0.16867738 -0.07332886 -0.039747395 -17.880897 0 45900 -17.880897 -17.880897 0.0023258041 0.0016928547 0.00069730603 0.0045872516 -17.880897 0 46000 -17.880897 -17.880897 0.0009869221 0.0056916823 -0.00016288587 -0.0025680302 -17.880897 0 46100 -17.880897 -17.880897 8.050464e-05 -0.00048463158 -0.00026493617 0.00099108167 -17.880897 0 46178 -17.880897 -17.880897 -0.00019575454 -0.00012239729 -8.6095426e-05 -0.0003787709 -17.880897 0 Loop time of 1.07799 on 1 procs for 468 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 = -17.8808890546 -17.8808971218 -17.8808971218 Force two-norm initial, final = 0.0165986 1.8016e-06 Force max component initial, final = 0.01343 1.60695e-06 Final line search alpha, max atom move = 1 1.60695e-06 Iterations, force evaluations = 468 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95056 | 0.95056 | 0.95056 | 0.0 | 88.18 Neigh | 0.023597 | 0.023597 | 0.023597 | 0.0 | 2.19 Comm | 0.010764 | 0.010764 | 0.010764 | 0.0 | 1.00 Output | 7.1287e-05 | 7.1287e-05 | 7.1287e-05 | 0.0 | 0.01 Modify | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.04 Other | | 0.09256 | | | 8.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46178 -17.881904 -17.881904 -1.1879438 1.3752467 -1.8133678 -3.1257102 -17.881904 0 46200 -17.881911 -17.881911 -0.13004985 -0.56025746 -0.14394349 0.3140514 -17.881911 0 46300 -17.881912 -17.881912 0.0018157217 0.011103674 -0.0095829625 0.0039264536 -17.881912 0 46400 -17.881912 -17.881912 0.0020435343 0.0018349685 0.0063440996 -0.0020484651 -17.881912 0 46500 -17.881912 -17.881912 0.00032739574 -0.00055751405 0.0017516313 -0.00021193006 -17.881912 0 46547 -17.881912 -17.881912 -4.4661158e-05 -0.00012915937 -0.00012446796 0.00011964386 -17.881912 0 Loop time of 1.00687 on 1 procs for 369 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 = -17.8819041915 -17.8819120765 -17.8819120765 Force two-norm initial, final = 0.0166068 1.95519e-06 Force max component initial, final = 0.0132604 5.47904e-07 Final line search alpha, max atom move = 1 5.47904e-07 Iterations, force evaluations = 369 738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95721 | 0.95721 | 0.95721 | 0.0 | 95.07 Neigh | 0.0016949 | 0.0016949 | 0.0016949 | 0.0 | 0.17 Comm | 0.0085876 | 0.0085876 | 0.0085876 | 0.0 | 0.85 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.04 Other | | 0.03893 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 46547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46547 -17.882901 -17.882901 -1.1658369 1.4228442 -1.851906 -3.0684488 -17.882901 0 46600 -17.882909 -17.882909 0.0030948802 0.00072420027 0.010423799 -0.0018633589 -17.882909 0 46700 -17.882909 -17.882909 -0.013482954 -0.024746835 -0.011495179 -0.0042068481 -17.882909 0 46800 -17.882909 -17.882909 -0.0076793041 -0.0054627344 -0.0073453746 -0.010229803 -17.882909 0 46900 -17.882909 -17.882909 0.0021012823 0.0064577582 0.032381919 -0.03253583 -17.882909 0 47000 -17.882909 -17.882909 0.00011710464 9.5124822e-05 0.00097457918 -0.00071839007 -17.882909 0 47100 -17.882909 -17.882909 6.5990094e-05 0.00047268736 1.7180245e-05 -0.00029189732 -17.882909 0 47200 -17.882909 -17.882909 6.4805427e-05 0.00064356177 -0.00046070978 1.1564292e-05 -17.882909 0 47300 -17.882909 -17.882909 8.9588718e-05 1.5630099e-05 -5.020274e-05 0.00030333879 -17.882909 0 47400 -17.882909 -17.882909 -7.2718376e-06 -1.0192161e-05 -1.5148608e-05 3.5252564e-06 -17.882909 0 47447 -17.882909 -17.882909 2.8785143e-06 4.3177359e-06 1.4813231e-06 2.836484e-06 -17.882909 0 Loop time of 2.71362 on 1 procs for 900 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 = -17.8829013582 -17.8829090014 -17.8829090014 Force two-norm initial, final = 0.016556 2.2964e-08 Force max component initial, final = 0.013017 1.83155e-08 Final line search alpha, max atom move = 1 1.83155e-08 Iterations, force evaluations = 900 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5923 | 2.5923 | 2.5923 | 0.0 | 95.53 Neigh | 0.001745 | 0.001745 | 0.001745 | 0.0 | 0.06 Comm | 0.020998 | 0.020998 | 0.020998 | 0.0 | 0.77 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.01 Modify | 0.00092697 | 0.00092697 | 0.00092697 | 0.0 | 0.03 Other | | 0.09749 | | | 3.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47447 -17.883875 -17.883875 -1.1372868 1.4706933 -1.8878407 -2.9947129 -17.883875 0 47500 -17.883882 -17.883882 0.0031366613 0.0055684815 -0.0011201724 0.0049616748 -17.883882 0 47600 -17.883882 -17.883882 0.0039993765 0.0062980763 0.0034005265 0.0022995266 -17.883882 0 47621 -17.883882 -17.883882 0.00097737138 0.00061387189 0.0013500931 0.00096814916 -17.883882 0 Loop time of 0.491334 on 1 procs for 174 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 = -17.8838748911 -17.8838822047 -17.8838822047 Force two-norm initial, final = 0.0164515 8.85345e-06 Force max component initial, final = 0.0127038 5.72713e-06 Final line search alpha, max atom move = 1 5.72713e-06 Iterations, force evaluations = 174 347 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4734 | 0.4734 | 0.4734 | 0.0 | 96.35 Neigh | 0.00073791 | 0.00073791 | 0.00073791 | 0.0 | 0.15 Comm | 0.0041966 | 0.0041966 | 0.0041966 | 0.0 | 0.85 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.01 Modify | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.04 Other | | 0.01278 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 47621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47621 -17.884819 -17.884819 -1.1008925 1.5189859 -1.9198353 -2.9018279 -17.884819 0 47700 -17.884826 -17.884826 -0.024733242 0.064864537 -0.084848568 -0.054215696 -17.884826 0 47800 -17.884826 -17.884826 -0.015437532 -0.00041022356 -0.046618633 0.00071625977 -17.884826 0 47900 -17.884826 -17.884826 -0.0008853483 -0.0015360503 0.0033047853 -0.00442478 -17.884826 0 48000 -17.884826 -17.884826 0.0014898411 0.0016338574 0.0019550079 0.00088065791 -17.884826 0 48036 -17.884826 -17.884826 -9.1548095e-05 -0.00049811376 -0.00063154283 0.00085501231 -17.884826 0 Loop time of 1.14568 on 1 procs for 415 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 = -17.8848187544 -17.8848256628 -17.8848256628 Force two-norm initial, final = 0.016285 4.99533e-06 Force max component initial, final = 0.0123093 3.62693e-06 Final line search alpha, max atom move = 1 3.62693e-06 Iterations, force evaluations = 415 829 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0928 | 1.0928 | 1.0928 | 0.0 | 95.38 Neigh | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.06 Comm | 0.010003 | 0.010003 | 0.010003 | 0.0 | 0.87 Output | 7.1526e-05 | 7.1526e-05 | 7.1526e-05 | 0.0 | 0.01 Modify | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.04 Other | | 0.04163 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48036 -17.885727 -17.885727 -1.0592649 1.5653498 -1.9521455 -2.790999 -17.885727 0 48100 -17.885733 -17.885733 0.020278166 -0.039021406 0.23466095 -0.13480504 -17.885733 0 48200 -17.885733 -17.885733 -0.086810224 -0.13272428 -0.18082136 0.053114971 -17.885733 0 48300 -17.885733 -17.885733 -0.04942139 -0.051441057 -0.044059149 -0.052763965 -17.885733 0 48400 -17.885733 -17.885733 0.01013123 0.0089674044 0.012449288 0.0089769972 -17.885733 0 48500 -17.885733 -17.885733 0.00025711155 -0.0016848757 0.00012725651 0.0023289538 -17.885733 0 48582 -17.885733 -17.885733 7.8883762e-06 0.00057441298 0.00010431945 -0.0006550673 -17.885733 0 Loop time of 1.58752 on 1 procs for 546 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 = -17.8857265884 -17.8857330292 -17.8857330292 Force two-norm initial, final = 0.0160697 4.21126e-06 Force max component initial, final = 0.0118388 2.77868e-06 Final line search alpha, max atom move = 1 2.77868e-06 Iterations, force evaluations = 546 1091 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4659 | 1.4659 | 1.4659 | 0.0 | 92.34 Neigh | 0.00071478 | 0.00071478 | 0.00071478 | 0.0 | 0.05 Comm | 0.012658 | 0.012658 | 0.012658 | 0.0 | 0.80 Output | 0.012584 | 0.012584 | 0.012584 | 0.0 | 0.79 Modify | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.03 Other | | 0.0951 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610 ave 3610 max 3610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48582 -17.886592 -17.886592 -1.0088873 1.6135415 -1.9784829 -2.6617206 -17.886592 0 48600 -17.886597 -17.886597 0.021251388 0.038803208 0.0030682661 0.021882689 -17.886597 0 48700 -17.886598 -17.886598 -0.095032164 -0.092554727 -0.037771695 -0.15477007 -17.886598 0 48800 -17.886598 -17.886598 0.0014262283 0.013010399 -0.001269738 -0.0074619757 -17.886598 0 48900 -17.886598 -17.886598 -0.00094545554 0.0083415747 0.0038683308 -0.015046272 -17.886598 0 49000 -17.886598 -17.886598 -0.0023406452 -0.0019081869 -0.00041243528 -0.0047013134 -17.886598 0 49100 -17.886598 -17.886598 0.00023176692 0.00051330188 3.409562e-05 0.00014790326 -17.886598 0 49200 -17.886598 -17.886598 1.7051331e-05 5.4626979e-05 -4.6437677e-05 4.296469e-05 -17.886598 0 49288 -17.886598 -17.886598 -3.5905979e-09 -7.4436813e-09 -1.8788509e-07 1.8455697e-07 -17.886598 0 Loop time of 1.95632 on 1 procs for 706 steps with 116 atoms 70.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8865917583 -17.886597659 -17.886597659 Force two-norm initial, final = 0.0158009 6.57333e-08 Force max component initial, final = 0.0112901 1.43734e-08 Final line search alpha, max atom move = 0.5 7.1867e-09 Iterations, force evaluations = 706 1411 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8208 | 1.8208 | 1.8208 | 0.0 | 93.07 Neigh | 0.0023797 | 0.0023797 | 0.0023797 | 0.0 | 0.12 Comm | 0.048905 | 0.048905 | 0.048905 | 0.0 | 2.50 Output | 0.00012875 | 0.00012875 | 0.00012875 | 0.0 | 0.01 Modify | 0.016419 | 0.016419 | 0.016419 | 0.0 | 0.84 Other | | 0.06771 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49288 -17.887407 -17.887407 -0.95073483 1.6595141 -2.0021097 -2.5096088 -17.887407 0 49300 -17.887412 -17.887412 0.069364524 -0.1948825 -0.25848134 0.66145742 -17.887412 0 49400 -17.887413 -17.887413 -0.00096719469 0.0071495799 0.0060555694 -0.016106733 -17.887413 0 49500 -17.887413 -17.887413 0.0026222167 0.0057321809 0.0046045529 -0.0024700837 -17.887413 0 49600 -17.887413 -17.887413 3.9195946e-05 0.00091983015 0.0011993605 -0.0020016028 -17.887413 0 49700 -17.887413 -17.887413 -0.00013994363 -0.00083320451 3.2738662e-05 0.00038063495 -17.887413 0 49800 -17.887413 -17.887413 -1.959739e-07 -1.3573948e-05 -8.3246911e-06 2.1310718e-05 -17.887413 0 49887 -17.887413 -17.887413 2.3493958e-08 4.872294e-08 2.5180455e-08 -3.4215216e-09 -17.887413 0 Loop time of 1.36714 on 1 procs for 599 steps with 116 atoms 88.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8874073335 -17.8874126353 -17.8874126353 Force two-norm initial, final = 0.0154715 3.89421e-10 Force max component initial, final = 0.0106446 2.06646e-10 Final line search alpha, max atom move = 0.5 1.03323e-10 Iterations, force evaluations = 599 1195 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2777 | 1.2777 | 1.2777 | 0.0 | 93.46 Neigh | 0.0013859 | 0.0013859 | 0.0013859 | 0.0 | 0.10 Comm | 0.013807 | 0.013807 | 0.013807 | 0.0 | 1.01 Output | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.01 Modify | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.05 Other | | 0.07352 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 49887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49887 -17.888166 -17.888166 -0.88443754 1.705255 -2.021797 -2.3367707 -17.888166 0 49900 -17.88817 -17.88817 0.16218391 0.20418829 0.20617391 0.076189546 -17.88817 0 50000 -17.888171 -17.888171 0.069814625 0.045541491 0.042394998 0.12150739 -17.888171 0 50100 -17.888171 -17.888171 0.018199083 0.040282823 0.0090349473 0.0052794789 -17.888171 0 50200 -17.888171 -17.888171 0.0025754035 -0.0044941344 0.010547795 0.0016725503 -17.888171 0 50300 -17.888171 -17.888171 -0.0039378839 -0.0027141121 -0.0074512037 -0.0016483359 -17.888171 0 50400 -17.888171 -17.888171 -2.7954141e-05 -0.00039616475 0.00063519461 -0.00032289228 -17.888171 0 50498 -17.888171 -17.888171 -0.00013962551 -0.00023603991 7.9126619e-05 -0.00026196322 -17.888171 0 Loop time of 1.6867 on 1 procs for 611 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 = -17.8881661514 -17.8881708083 -17.8881708083 Force two-norm initial, final = 0.0150964 1.56354e-06 Force max component initial, final = 0.00991121 1.1111e-06 Final line search alpha, max atom move = 1 1.1111e-06 Iterations, force evaluations = 611 1221 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5622 | 1.5622 | 1.5622 | 0.0 | 92.62 Neigh | 0.0016122 | 0.0016122 | 0.0016122 | 0.0 | 0.10 Comm | 0.034893 | 0.034893 | 0.034893 | 0.0 | 2.07 Output | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Modify | 0.00062776 | 0.00062776 | 0.00062776 | 0.0 | 0.04 Other | | 0.08719 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50498 -17.888861 -17.888861 -0.80993975 1.7496915 -2.037292 -2.1422187 -17.888861 0 50500 -17.888861 -17.888861 -0.21166791 -0.16876602 -0.32923682 -0.13700089 -17.888861 0 50600 -17.888865 -17.888865 -0.01030527 -0.011039693 -0.00090459286 -0.018971525 -17.888865 0 50700 -17.888865 -17.888865 -0.00051620829 0.00026026671 -0.0019756848 0.00016679327 -17.888865 0 50756 -17.888865 -17.888865 -0.00027871373 -2.5368561e-06 -0.00033006328 -0.00050354107 -17.888865 0 Loop time of 0.674501 on 1 procs for 258 steps with 116 atoms 78.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.888860862 -17.8888648435 -17.8888648435 Force two-norm initial, final = 0.01468 2.55699e-06 Force max component initial, final = 0.00908581 2.13569e-06 Final line search alpha, max atom move = 1 2.13569e-06 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63432 | 0.63432 | 0.63432 | 0.0 | 94.04 Neigh | 0.001579 | 0.001579 | 0.001579 | 0.0 | 0.23 Comm | 0.018366 | 0.018366 | 0.018366 | 0.0 | 2.72 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.04 Other | | 0.01991 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50756 -17.889484 -17.889484 -0.72696075 1.793242 -2.048898 -1.9252262 -17.889484 0 50800 -17.889487 -17.889487 0.091641079 0.041726279 0.10954482 0.12365214 -17.889487 0 50900 -17.889487 -17.889487 0.00085752425 0.00097262315 0.0015478032 5.2146444e-05 -17.889487 0 51000 -17.889487 -17.889487 5.4875013e-05 7.6243378e-05 0.00017783097 -8.9449308e-05 -17.889487 0 51060 -17.889487 -17.889487 8.5530364e-05 0.0001331144 0.00011804168 5.4350177e-06 -17.889487 0 Loop time of 0.831386 on 1 procs for 304 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 = -17.8894839867 -17.8894872798 -17.8894872798 Force two-norm initial, final = 0.0142349 7.62605e-07 Force max component initial, final = 0.00868981 5.6453e-07 Final line search alpha, max atom move = 1 5.6453e-07 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78668 | 0.78668 | 0.78668 | 0.0 | 94.62 Neigh | 0.013289 | 0.013289 | 0.013289 | 0.0 | 1.60 Comm | 0.0071788 | 0.0071788 | 0.0071788 | 0.0 | 0.86 Output | 5.6744e-05 | 5.6744e-05 | 5.6744e-05 | 0.0 | 0.01 Modify | 0.00029969 | 0.00029969 | 0.00029969 | 0.0 | 0.04 Other | | 0.02388 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51060 -17.89003 -17.89003 -1.0120229 0.82735029 -2.0550115 -1.8084074 -17.89003 0 51100 -17.890033 -17.890033 -0.020117214 -0.018102219 -0.012041633 -0.030207788 -17.890033 0 51200 -17.890033 -17.890033 0.00045923048 0.0014195854 0.0032677578 -0.0033096518 -17.890033 0 51300 -17.890033 -17.890033 0.0015147506 0.0057988582 0.0032375698 -0.0044921761 -17.890033 0 51400 -17.890033 -17.890033 0.00064482572 0.0027656561 0.00035609553 -0.0011872745 -17.890033 0 51494 -17.890033 -17.890033 0.00085322558 0.00012788436 0.0012130127 0.0012187797 -17.890033 0 Loop time of 1.50259 on 1 procs for 434 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 = -17.8900301587 -17.8900329668 -17.8900329668 Force two-norm initial, final = 0.0122229 7.57185e-06 Force max component initial, final = 0.00871555 5.16897e-06 Final line search alpha, max atom move = 1 5.16897e-06 Iterations, force evaluations = 434 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4546 | 1.4546 | 1.4546 | 0.0 | 96.81 Neigh | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Comm | 0.0095754 | 0.0095754 | 0.0095754 | 0.0 | 0.64 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.01 Modify | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.03 Other | | 0.03718 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51494 -17.890498 -17.890498 -0.53901752 1.8630857 -2.0568599 -1.4232783 -17.890498 0 51500 -17.8905 -17.8905 -0.16403831 -0.13741642 -0.18725588 -0.16744263 -17.8905 0 51600 -17.8905 -17.8905 -0.016066997 -0.021232095 -0.012641918 -0.014326978 -17.8905 0 51700 -17.8905 -17.8905 -0.0023454914 -0.0030401316 -0.0039531191 -4.3223575e-05 -17.8905 0 51800 -17.8905 -17.8905 -0.00052504443 1.8344388e-05 -0.0036703634 0.0020768858 -17.8905 0 51900 -17.8905 -17.8905 0.00035361717 0.00065557649 0.00049742001 -9.2145002e-05 -17.8905 0 52000 -17.8905 -17.8905 2.8989543e-05 0.00013703367 7.5678134e-05 -0.00012574318 -17.8905 0 52056 -17.8905 -17.8905 4.5299509e-06 -2.0224319e-06 1.1966456e-05 3.6458291e-06 -17.8905 0 Loop time of 1.57187 on 1 procs for 562 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 = -17.8904984357 -17.8905004154 -17.8905004154 Force two-norm initial, final = 0.0132812 8.06654e-08 Force max component initial, final = 0.00872314 5.0751e-08 Final line search alpha, max atom move = 1 5.0751e-08 Iterations, force evaluations = 562 1122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4928 | 1.4928 | 1.4928 | 0.0 | 94.97 Neigh | 0.00067592 | 0.00067592 | 0.00067592 | 0.0 | 0.04 Comm | 0.024434 | 0.024434 | 0.024434 | 0.0 | 1.55 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.01 Modify | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.04 Other | | 0.05325 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52056 -17.890873 -17.890873 -0.43125326 1.9000358 -2.0547253 -1.1390703 -17.890873 0 52100 -17.890874 -17.890874 0.0031011122 -0.006640026 0.018371261 -0.0024278984 -17.890874 0 52158 -17.890874 -17.890874 0.00073504472 0.0011032026 -0.00063185227 0.0017337839 -17.890874 0 Loop time of 0.370578 on 1 procs for 102 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 = -17.8908725724 -17.8908739746 -17.8908739746 Force two-norm initial, final = 0.0128497 9.772e-06 Force max component initial, final = 0.00871396 7.3529e-06 Final line search alpha, max atom move = 1 7.3529e-06 Iterations, force evaluations = 102 204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34495 | 0.34495 | 0.34495 | 0.0 | 93.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002183 | 0.002183 | 0.002183 | 0.0 | 0.59 Output | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.00 Modify | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.03 Other | | 0.02334 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52158 -17.891146 -17.891146 -0.31369468 1.935414 -2.046788 -0.82971007 -17.891146 0 52200 -17.891146 -17.891146 0.0094547877 0.011765605 0.0082339736 0.0083647842 -17.891146 0 52300 -17.891146 -17.891146 0.0037680512 0.003886822 0.0030207096 0.004396622 -17.891146 0 52400 -17.891146 -17.891146 -0.0026905121 0.0027026353 -0.0025923782 -0.0081817933 -17.891146 0 52500 -17.891146 -17.891146 -8.0627222e-05 -0.0019586819 0.0014329902 0.00028381007 -17.891146 0 52600 -17.891146 -17.891146 2.1763717e-05 1.0892668e-05 3.9179923e-05 1.5218558e-05 -17.891146 0 52602 -17.891146 -17.891146 -2.1082067e-05 9.5462658e-06 -8.2965453e-05 1.0172985e-05 -17.891146 0 Loop time of 1.09029 on 1 procs for 444 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 = -17.8911455451 -17.8911464718 -17.8911464718 Force two-norm initial, final = 0.0124734 3.71547e-07 Force max component initial, final = 0.00868019 3.51859e-07 Final line search alpha, max atom move = 1 3.51859e-07 Iterations, force evaluations = 444 885 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0268 | 1.0268 | 1.0268 | 0.0 | 94.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026513 | 0.026513 | 0.026513 | 0.0 | 2.43 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.01 Modify | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.05 Other | | 0.03638 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52602 -17.89131 -17.89131 -0.18974678 1.9654257 -2.0323453 -0.50232075 -17.89131 0 52700 -17.891311 -17.891311 -0.002884805 -0.00025394683 -0.0049099072 -0.003490561 -17.891311 0 52800 -17.891311 -17.891311 0.00058296651 0.0009806641 -0.00020155557 0.000969791 -17.891311 0 52900 -17.891311 -17.891311 5.6581119e-05 -0.00029620374 0.00013664992 0.00032929717 -17.891311 0 52971 -17.891311 -17.891311 2.6619579e-07 -6.6755541e-06 4.7402674e-06 2.733874e-06 -17.891311 0 Loop time of 0.999044 on 1 procs for 369 steps with 116 atoms 73.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8913104735 -17.891311051 -17.891311051 Force two-norm initial, final = 0.012185 6.01824e-07 Force max component initial, final = 0.00861886 1.72958e-07 Final line search alpha, max atom move = 0.5 8.64789e-08 Iterations, force evaluations = 369 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94655 | 0.94655 | 0.94655 | 0.0 | 94.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.008348 | 0.008348 | 0.008348 | 0.0 | 0.84 Output | 5.6267e-05 | 5.6267e-05 | 5.6267e-05 | 0.0 | 0.01 Modify | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.04 Other | | 0.04372 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52971 -17.891361 -17.891361 -0.057588746 1.9928889 -2.0129391 -0.15271604 -17.891361 0 53000 -17.891361 -17.891361 0.0013654863 0.0015226607 0.0013337077 0.0012400904 -17.891361 0 53100 -17.891361 -17.891361 0.0016401351 0.0005297886 0.0014532822 0.0029373343 -17.891361 0 53162 -17.891361 -17.891361 -0.00026430669 -0.001006432 -0.00011182372 0.00032533569 -17.891361 0 Loop time of 0.378957 on 1 procs for 191 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 = -17.8913608898 -17.891361286 -17.891361286 Force two-norm initial, final = 0.0120306 4.60157e-06 Force max component initial, final = 0.00853652 4.2679e-06 Final line search alpha, max atom move = 1 4.2679e-06 Iterations, force evaluations = 191 381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36021 | 0.36021 | 0.36021 | 0.0 | 95.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043604 | 0.0043604 | 0.0043604 | 0.0 | 1.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.00017905 | 0.00017905 | 0.00017905 | 0.0 | 0.05 Other | | 0.01418 | | | 3.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53162 -17.891302 -17.891302 0.068627201 -2.0008474 2.0240322 0.18269675 -17.891302 0 53200 -17.891302 -17.891302 -0.0024476555 -0.0076603005 0.0023951721 -0.0020778382 -17.891302 0 53300 -17.891302 -17.891302 5.3850941e-05 0.00010323566 -4.4763192e-07 5.8764796e-05 -17.891302 0 53371 -17.891302 -17.891302 0.0002627023 0.00010158264 0.00051866316 0.0001678611 -17.891302 0 Loop time of 0.499634 on 1 procs for 209 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 = -17.8913017473 -17.891302154 -17.891302154 Force two-norm initial, final = 0.0120955 2.35871e-06 Force max component initial, final = 0.00858355 2.19946e-06 Final line search alpha, max atom move = 1 2.19946e-06 Iterations, force evaluations = 209 417 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47978 | 0.47978 | 0.47978 | 0.0 | 96.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0046079 | 0.0046079 | 0.0046079 | 0.0 | 0.92 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00020266 | 0.00020266 | 0.00020266 | 0.0 | 0.04 Other | | 0.01501 | | | 3.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53371 -17.891128 -17.891128 0.20134202 -1.9752393 2.0472382 0.53202719 -17.891128 0 53400 -17.891129 -17.891129 -0.022497358 -0.034064978 -0.027933365 -0.0054937303 -17.891129 0 53500 -17.891129 -17.891129 -0.00092657574 -0.0014642643 0.0036820316 -0.0049974945 -17.891129 0 53600 -17.891129 -17.891129 0.00018234293 0.0031821163 0.0010317649 -0.0036668524 -17.891129 0 53700 -17.891129 -17.891129 -3.2271498e-05 -0.00039987079 0.00085152003 -0.00054846374 -17.891129 0 53739 -17.891129 -17.891129 -1.0836326e-05 2.219706e-05 -4.2407411e-05 -1.2298626e-05 -17.891129 0 Loop time of 0.74973 on 1 procs for 368 steps with 116 atoms 95.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.891128408 -17.8911290116 -17.8911290116 Force two-norm initial, final = 0.0122815 5.62988e-07 Force max component initial, final = 0.00868198 1.79836e-07 Final line search alpha, max atom move = 0.5 8.99178e-08 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69856 | 0.69856 | 0.69856 | 0.0 | 93.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0081522 | 0.0081522 | 0.0081522 | 0.0 | 1.09 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.01 Modify | 0.016088 | 0.016088 | 0.016088 | 0.0 | 2.15 Other | | 0.02687 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53739 -17.890847 -17.890847 0.32613057 -1.9469136 2.0636761 0.86162919 -17.890847 0 53800 -17.890848 -17.890848 -0.01433822 -0.013059582 -0.017267252 -0.012687826 -17.890848 0 53900 -17.890848 -17.890848 -0.029934303 -0.0099824275 -0.055153871 -0.02466661 -17.890848 0 54000 -17.890848 -17.890848 -0.0012345253 -0.0012309242 -0.0019441377 -0.00052851402 -17.890848 0 54100 -17.890848 -17.890848 0.00036559324 -0.00088435538 -0.00055245216 0.0025335872 -17.890848 0 54177 -17.890848 -17.890848 -8.0812537e-05 -5.493338e-05 -5.4404682e-05 -0.00013309955 -17.890848 0 Loop time of 1.30335 on 1 procs for 438 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 = -17.8908473679 -17.8908483317 -17.8908483317 Force two-norm initial, final = 0.0125953 6.71069e-07 Force max component initial, final = 0.00875174 5.64453e-07 Final line search alpha, max atom move = 1 5.64453e-07 Iterations, force evaluations = 438 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2618 | 1.2618 | 1.2618 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0095239 | 0.0095239 | 0.0095239 | 0.0 | 0.73 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.01 Modify | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.03 Other | | 0.03151 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54177 -17.890466 -17.890466 0.44348366 -1.9150919 2.0751224 1.1704204 -17.890466 0 54200 -17.890467 -17.890467 -0.035278994 -0.17915654 0.056648626 0.016670935 -17.890467 0 54300 -17.890467 -17.890467 0.00061464004 0.0017226899 0.00051628517 -0.000395055 -17.890467 0 54400 -17.890467 -17.890467 0.00064198565 2.434137e-05 0.0012081948 0.00069342083 -17.890467 0 54409 -17.890467 -17.890467 -5.3079847e-06 -4.8116705e-05 2.3935803e-05 8.2569476e-06 -17.890467 0 Loop time of 0.43287 on 1 procs for 232 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 = -17.8904655528 -17.8904670069 -17.8904670069 Force two-norm initial, final = 0.0130005 4.68304e-07 Force max component initial, final = 0.00880036 2.04069e-07 Final line search alpha, max atom move = 1 2.04069e-07 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41055 | 0.41055 | 0.41055 | 0.0 | 94.84 Neigh | 0.00068283 | 0.00068283 | 0.00068283 | 0.0 | 0.16 Comm | 0.0050237 | 0.0050237 | 0.0050237 | 0.0 | 1.16 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.02 Modify | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.06 Other | | 0.01626 | | | 3.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 54409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54409 -17.88999 -17.88999 0.55294919 -1.8800898 2.0811988 1.4577386 -17.88999 0 54500 -17.889992 -17.889992 0.029146241 0.037340571 0.019129132 0.030969019 -17.889992 0 54600 -17.889992 -17.889992 0.012073719 0.012146077 -0.0041044081 0.028179489 -17.889992 0 54700 -17.889992 -17.889992 0.011918157 0.0042186356 0.017316874 0.01421896 -17.889992 0 54800 -17.889992 -17.889992 0.00068377116 0.0031253906 -0.0050445431 0.0039704659 -17.889992 0 54900 -17.889992 -17.889992 -2.1436348e-06 -4.5403718e-06 9.6129838e-07 -2.8518311e-06 -17.889992 0 55000 -17.889992 -17.889992 9.1793396e-09 2.2703707e-08 -5.6949159e-09 1.0529228e-08 -17.889992 0 55037 -17.889992 -17.889992 5.6644599e-09 -4.8728085e-09 5.9474426e-09 1.5918746e-08 -17.889992 0 Loop time of 1.4348 on 1 procs for 628 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 = -17.8899901991 -17.8899922402 -17.8899922402 Force two-norm initial, final = 0.0134609 1.08702e-10 Force max component initial, final = 0.00882624 6.75101e-11 Final line search alpha, max atom move = 1 6.75101e-11 Iterations, force evaluations = 628 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3701 | 1.3701 | 1.3701 | 0.0 | 95.49 Neigh | 0.000669 | 0.000669 | 0.000669 | 0.0 | 0.05 Comm | 0.014491 | 0.014491 | 0.014491 | 0.0 | 1.01 Output | 0.00011396 | 0.00011396 | 0.00011396 | 0.0 | 0.01 Modify | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.05 Other | | 0.04878 | | | 3.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55037 -17.889438 -17.889438 1.0259896 -0.84767005 2.0818473 1.8437916 -17.889438 0 55100 -17.88944 -17.88944 0.0048023013 0.025029624 0.0071224701 -0.017745191 -17.88944 0 55200 -17.88944 -17.88944 -0.0052906781 -0.013304357 -0.012911313 0.010343635 -17.88944 0 55300 -17.88944 -17.88944 -6.0735961e-05 5.2587498e-05 6.7508345e-05 -0.00030230373 -17.88944 0 55395 -17.88944 -17.88944 3.1471859e-07 -2.5324321e-06 -5.1822808e-06 8.6588686e-06 -17.88944 0 Loop time of 0.91114 on 1 procs for 358 steps with 116 atoms 75.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8894375473 -17.8894404312 -17.8894404312 Force two-norm initial, final = 0.0124266 3.0568e-07 Force max component initial, final = 0.00882913 6.32529e-08 Final line search alpha, max atom move = 0.5 3.16265e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8601 | 0.8601 | 0.8601 | 0.0 | 94.40 Neigh | 0.00068378 | 0.00068378 | 0.00068378 | 0.0 | 0.08 Comm | 0.0078824 | 0.0078824 | 0.0078824 | 0.0 | 0.87 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00037622 | 0.00037622 | 0.00037622 | 0.0 | 0.04 Other | | 0.04204 | | | 4.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55395 -17.888808 -17.888808 0.74161067 -1.8135318 2.076132 1.9622318 -17.888808 0 55400 -17.88881 -17.88881 0.017987794 -1.4583645 2.5938685 -1.0815407 -17.88881 0 55500 -17.888812 -17.888812 -0.0019290254 -0.0014492205 -0.0027060677 -0.001631788 -17.888812 0 55600 -17.888812 -17.888812 0.00037814353 0.00034820482 0.00066464136 0.00012158441 -17.888812 0 55653 -17.888812 -17.888812 -1.6223839e-05 -7.7283485e-06 -4.4598407e-05 3.6552376e-06 -17.888812 0 Loop time of 0.765922 on 1 procs for 258 steps with 116 atoms 67.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8888082436 -17.8888116191 -17.8888116191 Force two-norm initial, final = 0.0144449 1.97571e-07 Force max component initial, final = 0.00880514 1.89145e-07 Final line search alpha, max atom move = 1 1.89145e-07 Iterations, force evaluations = 258 515 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73943 | 0.73943 | 0.73943 | 0.0 | 96.54 Neigh | 0.00068784 | 0.00068784 | 0.00068784 | 0.0 | 0.09 Comm | 0.005928 | 0.005928 | 0.005928 | 0.0 | 0.77 Output | 5.1737e-05 | 5.1737e-05 | 5.1737e-05 | 0.0 | 0.01 Modify | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.03 Other | | 0.01957 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 55653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55653 -17.888108 -17.888108 0.82568097 -1.7713994 2.0667142 2.1817281 -17.888108 0 55700 -17.888112 -17.888112 -0.0034665218 -0.0028700581 0.037597979 -0.045127486 -17.888112 0 55800 -17.888112 -17.888112 -0.003392703 -0.00055546965 -0.0051998054 -0.0044228339 -17.888112 0 55900 -17.888112 -17.888112 -0.00014221917 0.0045411213 -0.0044008283 -0.00056695056 -17.888112 0 56000 -17.888112 -17.888112 0.00038530881 0.00055883586 6.6632612e-05 0.00053045796 -17.888112 0 56029 -17.888112 -17.888112 8.6535389e-05 4.375942e-05 0.00012961218 8.623457e-05 -17.888112 0 Loop time of 0.946326 on 1 procs for 376 steps with 116 atoms 75.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8881076287 -17.8881116993 -17.8881116993 Force two-norm initial, final = 0.0149078 6.88661e-07 Force max component initial, final = 0.00925318 5.49707e-07 Final line search alpha, max atom move = 1 5.49707e-07 Iterations, force evaluations = 376 751 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91082 | 0.91082 | 0.91082 | 0.0 | 96.25 Neigh | 0.00070977 | 0.00070977 | 0.00070977 | 0.0 | 0.08 Comm | 0.0080521 | 0.0080521 | 0.0080521 | 0.0 | 0.85 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00036716 | 0.00036716 | 0.00036716 | 0.0 | 0.04 Other | | 0.0263 | | | 2.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56029 -17.887343 -17.887343 0.90136068 -1.7275789 2.0528344 2.3788266 -17.887343 0 56100 -17.887348 -17.887348 -0.022061916 0.057868507 -0.04217227 -0.081881986 -17.887348 0 56200 -17.887348 -17.887348 0.0016837074 0.0040984028 -0.0091780909 0.01013081 -17.887348 0 56300 -17.887348 -17.887348 0.00018766096 -0.0042811588 0.0083363009 -0.0034921593 -17.887348 0 56400 -17.887348 -17.887348 4.3821292e-05 -6.2764529e-05 -7.2782297e-05 0.0002670107 -17.887348 0 56500 -17.887348 -17.887348 -1.7126861e-05 5.0888891e-06 -9.5431731e-07 -5.5515155e-05 -17.887348 0 56600 -17.887348 -17.887348 -1.593337e-05 -8.2317845e-06 -3.9834309e-06 -3.5584894e-05 -17.887348 0 56656 -17.887348 -17.887348 3.0168409e-07 -1.2511271e-07 8.052124e-08 9.4964375e-07 -17.887348 0 Loop time of 1.3663 on 1 procs for 627 steps with 116 atoms 86.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8873433817 -17.8873481348 -17.8873481348 Force two-norm initial, final = 0.0153382 4.58779e-09 Force max component initial, final = 0.0100894 4.02771e-09 Final line search alpha, max atom move = 1 4.02771e-09 Iterations, force evaluations = 627 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3078 | 1.3078 | 1.3078 | 0.0 | 95.71 Neigh | 0.00069714 | 0.00069714 | 0.00069714 | 0.0 | 0.05 Comm | 0.013303 | 0.013303 | 0.013303 | 0.0 | 0.97 Output | 0.00011992 | 0.00011992 | 0.00011992 | 0.0 | 0.01 Modify | 0.00059557 | 0.00059557 | 0.00059557 | 0.0 | 0.04 Other | | 0.04384 | | | 3.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56656 -17.886523 -17.886523 0.96844647 -1.6825286 2.0342414 2.5536266 -17.886523 0 56700 -17.886528 -17.886528 -0.028230095 0.019292441 -0.022918302 -0.081064425 -17.886528 0 56800 -17.886528 -17.886528 -0.010589697 0.021093638 -0.0088966598 -0.043966071 -17.886528 0 56900 -17.886528 -17.886528 0.027445073 -0.0032976912 0.039372438 0.046260473 -17.886528 0 57000 -17.886528 -17.886528 -0.034525986 -0.024392066 -0.01855802 -0.060627872 -17.886528 0 57100 -17.886528 -17.886528 -1.3837732e-06 3.398787e-05 -3.4709872e-06 -3.4668203e-05 -17.886528 0 57101 -17.886528 -17.886528 -1.2429165e-05 -4.1739885e-05 -8.2324976e-06 1.2684886e-05 -17.886528 0 Loop time of 1.14003 on 1 procs for 445 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 = -17.8865228545 -17.8865282574 -17.8865282574 Force two-norm initial, final = 0.0157242 2.61505e-07 Force max component initial, final = 0.010831 1.77049e-07 Final line search alpha, max atom move = 1 1.77049e-07 Iterations, force evaluations = 445 889 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0842 | 1.0842 | 1.0842 | 0.0 | 95.11 Neigh | 0.00096989 | 0.00096989 | 0.00096989 | 0.0 | 0.09 Comm | 0.0095606 | 0.0095606 | 0.0095606 | 0.0 | 0.84 Output | 9.2745e-05 | 9.2745e-05 | 9.2745e-05 | 0.0 | 0.01 Modify | 0.00045776 | 0.00045776 | 0.00045776 | 0.0 | 0.04 Other | | 0.0447 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57101 -17.885653 -17.885653 1.0273756 -1.6364327 2.0116448 2.7069147 -17.885653 0 57200 -17.885659 -17.885659 0.0064562584 -0.016321501 0.086579753 -0.050889476 -17.885659 0 57300 -17.885659 -17.885659 -0.01124669 0.071467065 0.011864839 -0.11707197 -17.885659 0 57400 -17.885659 -17.885659 0.0032041586 0.024745858 -0.0016022517 -0.013531131 -17.885659 0 57500 -17.885659 -17.885659 6.5889231e-05 0.00025533543 -2.4225232e-05 -3.3442503e-05 -17.885659 0 57600 -17.885659 -17.885659 1.5980381e-07 3.1863811e-06 -2.3536251e-06 -3.5334457e-07 -17.885659 0 57700 -17.885659 -17.885659 -8.1047993e-08 6.3011051e-08 -2.2007896e-07 -8.6076072e-08 -17.885659 0 57717 -17.885659 -17.885659 -1.1087335e-07 -3.3472078e-08 -1.8364315e-07 -1.1550483e-07 -17.885659 0 Loop time of 1.39316 on 1 procs for 616 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 = -17.8856532047 -17.8856592095 -17.8856592095 Force two-norm initial, final = 0.0160601 1.13355e-09 Force max component initial, final = 0.0114815 7.78929e-10 Final line search alpha, max atom move = 1 7.78929e-10 Iterations, force evaluations = 616 1231 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3334 | 1.3334 | 1.3334 | 0.0 | 95.71 Neigh | 0.00085211 | 0.00085211 | 0.00085211 | 0.0 | 0.06 Comm | 0.013655 | 0.013655 | 0.013655 | 0.0 | 0.98 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.04 Other | | 0.0445 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 57717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57717 -17.884741 -17.884741 1.0783325 -1.5894655 1.9852351 2.839228 -17.884741 0 57800 -17.884748 -17.884748 0.072863746 0.028701617 0.13505855 0.054831065 -17.884748 0 57900 -17.884748 -17.884748 0.013585986 0.058868121 -0.072093433 0.053983271 -17.884748 0 58000 -17.884748 -17.884748 -0.0023430269 -0.0027389064 0.0008991346 -0.0051893088 -17.884748 0 58072 -17.884748 -17.884748 -8.5531078e-08 -9.3124243e-07 -5.129794e-07 1.1876286e-06 -17.884748 0 Loop time of 1.05702 on 1 procs for 355 steps with 116 atoms 68.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.884741349 -17.8847478969 -17.8847478969 Force two-norm initial, final = 0.0163408 4.85446e-07 Force max component initial, final = 0.0120431 1.05047e-07 Final line search alpha, max atom move = 0.5 5.25234e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0028 | 1.0028 | 1.0028 | 0.0 | 94.88 Neigh | 0.0013809 | 0.0013809 | 0.0013809 | 0.0 | 0.13 Comm | 0.0081275 | 0.0081275 | 0.0081275 | 0.0 | 0.77 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.00036311 | 0.00036311 | 0.00036311 | 0.0 | 0.03 Other | | 0.04425 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58072 -17.883794 -17.883794 1.1215588 -1.5419802 1.955285 2.9513716 -17.883794 0 58100 -17.8838 -17.8838 0.028448099 -0.077947367 0.12827132 0.035020346 -17.8838 0 58200 -17.883801 -17.883801 0.010600625 0.041725697 -0.012344655 0.0024208334 -17.883801 0 58300 -17.883801 -17.883801 0.0012211606 0.0034615142 0.0014492797 -0.0012473121 -17.883801 0 58400 -17.883801 -17.883801 0.00056528949 0.0021783564 -0.00069633626 0.00021384836 -17.883801 0 58476 -17.883801 -17.883801 -0.00035905403 -0.00089811522 -6.0212306e-05 -0.00011883457 -17.883801 0 Loop time of 1.34865 on 1 procs for 404 steps with 116 atoms 64.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.883793927 -17.8838009514 -17.8838009514 Force two-norm initial, final = 0.0165639 3.98558e-06 Force max component initial, final = 0.0125191 3.80988e-06 Final line search alpha, max atom move = 1 3.80988e-06 Iterations, force evaluations = 404 807 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2722 | 1.2722 | 1.2722 | 0.0 | 94.33 Neigh | 0.0026953 | 0.0026953 | 0.0026953 | 0.0 | 0.20 Comm | 0.025491 | 0.025491 | 0.025491 | 0.0 | 1.89 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.00041437 | 0.00041437 | 0.00041437 | 0.0 | 0.03 Other | | 0.04781 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58476 -17.882817 -17.882817 1.1570106 -1.4950132 1.9220166 3.0440285 -17.882817 0 58500 -17.882824 -17.882824 -0.10983443 -0.13136027 -0.24512172 0.046978695 -17.882824 0 58600 -17.882825 -17.882825 -0.0033578571 -0.023127433 0.0087270231 0.0043268385 -17.882825 0 58700 -17.882825 -17.882825 -0.00056262196 -0.00085386697 -0.0018675163 0.0010335174 -17.882825 0 58746 -17.882825 -17.882825 -0.00019636963 -0.00021953671 4.1495517e-05 -0.0004110677 -17.882825 0 Loop time of 0.800842 on 1 procs for 270 steps with 116 atoms 72.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.882817284 -17.8828247026 -17.8828247026 Force two-norm initial, final = 0.0167291 2.32282e-06 Force max component initial, final = 0.0129126 1.7437e-06 Final line search alpha, max atom move = 1 1.7437e-06 Iterations, force evaluations = 270 540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75388 | 0.75388 | 0.75388 | 0.0 | 94.14 Neigh | 0.0025194 | 0.0025194 | 0.0025194 | 0.0 | 0.31 Comm | 0.0065968 | 0.0065968 | 0.0065968 | 0.0 | 0.82 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00029349 | 0.00029349 | 0.00029349 | 0.0 | 0.04 Other | | 0.0375 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15670 ave 15670 max 15670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15670 Ave neighs/atom = 135.086 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58746 -17.881817 -17.881817 1.1859298 -1.4462969 1.8859791 3.1181072 -17.881817 0 58800 -17.881825 -17.881825 -0.011527039 -0.023982574 -0.022646009 0.012047468 -17.881825 0 58900 -17.881825 -17.881825 -0.023483455 -0.0031493438 -0.071191355 0.0038903351 -17.881825 0 59000 -17.881825 -17.881825 -0.017898167 0.0048142817 -0.013468843 -0.04503994 -17.881825 0 59100 -17.881825 -17.881825 -0.0012035177 -0.00071252357 -0.0011077188 -0.0017903106 -17.881825 0 59200 -17.881825 -17.881825 -7.7697139e-05 0.0035181748 -0.0029841286 -0.00076713761 -17.881825 0 59244 -17.881825 -17.881825 -0.00032155455 -0.00018563421 -0.00058248305 -0.00019654638 -17.881825 0 Loop time of 1.44742 on 1 procs for 498 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 = -17.8818174118 -17.8818251576 -17.8818251576 Force two-norm initial, final = 0.016833 2.7708e-06 Force max component initial, final = 0.0132272 2.47096e-06 Final line search alpha, max atom move = 1 2.47096e-06 Iterations, force evaluations = 498 995 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3456 | 1.3456 | 1.3456 | 0.0 | 92.96 Neigh | 0.0028796 | 0.0028796 | 0.0028796 | 0.0 | 0.20 Comm | 0.027539 | 0.027539 | 0.027539 | 0.0 | 1.90 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.01 Modify | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.03 Other | | 0.07083 | | | 4.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15639 ave 15639 max 15639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15639 Ave neighs/atom = 134.819 Neighbor list builds = 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 : 59244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59244 -17.8808 -17.8808 1.2078466 -1.3981748 1.8465298 3.1751849 -17.8808 0 59300 -17.880807 -17.880807 0.058945301 0.27158645 -0.12735888 0.032608335 -17.880807 0 59400 -17.880808 -17.880808 0.051890486 0.018392836 0.077400269 0.059878354 -17.880808 0 59500 -17.880808 -17.880808 0.0031347749 0.013586773 0.0061781848 -0.010360633 -17.880808 0 59600 -17.880808 -17.880808 -0.004793013 0.0014869882 0.0078609661 -0.023726993 -17.880808 0 59700 -17.880808 -17.880808 -8.9240008e-05 -0.00022328057 -0.00018938989 0.00014495043 -17.880808 0 59800 -17.880808 -17.880808 6.4835186e-07 -5.7179693e-06 -5.7612285e-06 1.3424253e-05 -17.880808 0 59868 -17.880808 -17.880808 -6.2791554e-06 -6.4673357e-06 -5.3513486e-06 -7.0187819e-06 -17.880808 0 Loop time of 1.3915 on 1 procs for 624 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 = -17.8808000009 -17.880807989 -17.880807989 Force two-norm initial, final = 0.0168804 4.82425e-08 Force max component initial, final = 0.0134698 2.97749e-08 Final line search alpha, max atom move = 1 2.97749e-08 Iterations, force evaluations = 624 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3114 | 1.3114 | 1.3114 | 0.0 | 94.24 Neigh | 0.0029781 | 0.0029781 | 0.0029781 | 0.0 | 0.21 Comm | 0.015054 | 0.015054 | 0.015054 | 0.0 | 1.08 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00059128 | 0.00059128 | 0.00059128 | 0.0 | 0.04 Other | | 0.06135 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 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 : 59868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59868 -17.87977 -17.87977 1.2238701 -1.3499993 1.8058831 3.2157266 -17.87977 0 59900 -17.879777 -17.879777 0.10258364 0.5131797 -0.14839958 -0.057029188 -17.879777 0 60000 -17.879778 -17.879778 0.05272438 -0.05754601 0.25092008 -0.035200932 -17.879778 0 60100 -17.879778 -17.879778 0.012310417 0.049506616 -0.035587758 0.023012394 -17.879778 0 60200 -17.879779 -17.879779 -0.0068962233 0.0049865031 -0.018879369 -0.0067958038 -17.879779 0 60300 -17.879779 -17.879779 0.00077000075 0.0018469841 -3.9451093e-05 0.00050246929 -17.879779 0 60400 -17.879779 -17.879779 4.3360578e-06 6.0352002e-06 -2.4906353e-05 3.1879326e-05 -17.879779 0 60492 -17.879779 -17.879779 2.3420135e-07 1.4926564e-07 -8.2069398e-08 6.3540781e-07 -17.879779 0 Loop time of 1.58661 on 1 procs for 624 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 = -17.8797703722 -17.8797785284 -17.8797785284 Force two-norm initial, final = 0.0168742 2.92287e-09 Force max component initial, final = 0.0136423 2.69561e-09 Final line search alpha, max atom move = 1 2.69561e-09 Iterations, force evaluations = 624 1247 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.505 | 1.505 | 1.505 | 0.0 | 94.86 Neigh | 0.002429 | 0.002429 | 0.002429 | 0.0 | 0.15 Comm | 0.030314 | 0.030314 | 0.030314 | 0.0 | 1.91 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.01 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.04 Other | | 0.04808 | | | 3.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 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 : 60492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60492 -17.878734 -17.878734 1.2336205 -1.3021901 1.7625131 3.2405386 -17.878734 0 60500 -17.878739 -17.878739 -0.051501125 0.020122307 -0.24212439 0.067498711 -17.878739 0 60600 -17.878741 -17.878741 0.10419268 0.14656073 0.01073903 0.15527827 -17.878741 0 60700 -17.878742 -17.878742 -0.15472144 -0.20204271 -0.1315589 -0.13056271 -17.878742 0 60800 -17.878742 -17.878742 0.010644994 -0.00090921368 0.024375894 0.0084683026 -17.878742 0 60900 -17.878742 -17.878742 0.0013581902 0.00064898042 0.0012300551 0.0021955349 -17.878742 0 61000 -17.878742 -17.878742 0.0014234148 0.0016745511 0.0014750362 0.0011206571 -17.878742 0 61073 -17.878742 -17.878742 -0.00098365804 -0.0011283172 -0.00088160409 -0.00094105285 -17.878742 0 Loop time of 1.4449 on 1 procs for 581 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 = -17.8787335172 -17.8787417654 -17.8787417654 Force two-norm initial, final = 0.0168126 7.31981e-06 Force max component initial, final = 0.013748 4.78721e-06 Final line search alpha, max atom move = 1 4.78721e-06 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3685 | 1.3685 | 1.3685 | 0.0 | 94.71 Neigh | 0.002099 | 0.002099 | 0.002099 | 0.0 | 0.15 Comm | 0.013487 | 0.013487 | 0.013487 | 0.0 | 0.93 Output | 0.00010014 | 0.00010014 | 0.00010014 | 0.0 | 0.01 Modify | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.04 Other | | 0.06013 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 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 : 61073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61073 -17.877694 -17.877694 1.2367893 -1.2557989 1.7163443 3.2498227 -17.877694 0 61100 -17.877701 -17.877701 -0.11422413 -0.11566969 0.050369533 -0.27737224 -17.877701 0 61200 -17.877702 -17.877702 0.17932415 0.2070627 0.11507103 0.21583872 -17.877702 0 61300 -17.877702 -17.877702 -0.084423726 -0.14371419 -0.11621187 0.0066548914 -17.877702 0 61400 -17.877702 -17.877702 -0.016457028 0.015860009 -0.0090224932 -0.056208598 -17.877702 0 61500 -17.877702 -17.877702 -0.0056171291 0.011448669 -0.0019554722 -0.026344584 -17.877702 0 61600 -17.877702 -17.877702 0.0059596477 0.012970057 0.0039776079 0.00093127779 -17.877702 0 61700 -17.877702 -17.877702 0.0021828688 0.0014436625 -0.00083685303 0.005941797 -17.877702 0 61755 -17.877702 -17.877702 -0.00091919976 -0.0012008483 -0.00047184315 -0.0010849078 -17.877702 0 Loop time of 2.29226 on 1 procs for 682 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 = -17.877694084 -17.8777023515 -17.8777023515 Force two-norm initial, final = 0.0166964 7.21217e-06 Force max component initial, final = 0.0137879 5.09512e-06 Final line search alpha, max atom move = 1 5.09512e-06 Iterations, force evaluations = 682 1363 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2047 | 2.2047 | 2.2047 | 0.0 | 96.18 Neigh | 0.0021179 | 0.0021179 | 0.0021179 | 0.0 | 0.09 Comm | 0.015979 | 0.015979 | 0.015979 | 0.0 | 0.70 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.00074172 | 0.00074172 | 0.00074172 | 0.0 | 0.03 Other | | 0.0686 | | | 2.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 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 : 61755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61755 -17.876656 -17.876656 1.2357819 -1.2087062 1.6697765 3.2462754 -17.876656 0 61800 -17.876664 -17.876664 -0.13306924 -0.18562777 -0.21484174 0.0012617985 -17.876664 0 61900 -17.876665 -17.876665 0.0049681654 -0.011812645 0.046923664 -0.020206522 -17.876665 0 62000 -17.876665 -17.876665 -0.0051951414 0.00066234533 -0.01156373 -0.0046840395 -17.876665 0 62100 -17.876665 -17.876665 0.011361994 -0.0013027107 0.020838272 0.014550422 -17.876665 0 62200 -17.876665 -17.876665 -0.00022423482 -0.00018736821 -0.00016809694 -0.00031723931 -17.876665 0 62290 -17.876665 -17.876665 2.9022492e-06 7.4010888e-06 7.9213914e-06 -6.6157328e-06 -17.876665 0 Loop time of 1.82212 on 1 procs for 535 steps with 116 atoms 63.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8766563905 -17.8766646074 -17.8766646074 Force two-norm initial, final = 0.0165351 5.58202e-08 Force max component initial, final = 0.0137734 3.36097e-08 Final line search alpha, max atom move = 1 3.36097e-08 Iterations, force evaluations = 535 1069 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7634 | 1.7634 | 1.7634 | 0.0 | 96.78 Neigh | 0.0022337 | 0.0022337 | 0.0022337 | 0.0 | 0.12 Comm | 0.012845 | 0.012845 | 0.012845 | 0.0 | 0.70 Output | 0.00011015 | 0.00011015 | 0.00011015 | 0.0 | 0.01 Modify | 0.00058722 | 0.00058722 | 0.00058722 | 0.0 | 0.03 Other | | 0.04291 | | | 2.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 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 : 62290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62290 -17.875628 -17.875628 1.6051945 -0.53371939 1.6218201 3.7274828 -17.875628 0 62300 -17.875634 -17.875634 -0.19852825 -1.28738 1.652836 -0.96104072 -17.875634 0 62400 -17.875637 -17.875637 -0.0052828857 -0.0039459816 -0.0063142474 -0.0055884282 -17.875637 0 62440 -17.875637 -17.875637 2.642048e-05 -9.8324166e-05 0.0001228185 5.4767101e-05 -17.875637 0 Loop time of 0.650033 on 1 procs for 150 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 = -17.8756276118 -17.8756370474 -17.8756370474 Force two-norm initial, final = 0.0176164 1.38418e-06 Force max component initial, final = 0.0158156 5.21135e-07 Final line search alpha, max atom move = 1 5.21135e-07 Iterations, force evaluations = 150 299 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61613 | 0.61613 | 0.61613 | 0.0 | 94.78 Neigh | 0.0024016 | 0.0024016 | 0.0024016 | 0.0 | 0.37 Comm | 0.019459 | 0.019459 | 0.019459 | 0.0 | 2.99 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.01 Modify | 0.00017142 | 0.00017142 | 0.00017142 | 0.0 | 0.03 Other | | 0.01183 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 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 : 62440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62440 -17.874616 -17.874616 1.2151813 -1.1178523 1.5701491 3.193247 -17.874616 0 62500 -17.874624 -17.874624 0.0039774002 0.0074817359 -0.0089573558 0.01340782 -17.874624 0 62600 -17.874624 -17.874624 -0.0012538933 -0.0055698814 0.0099547135 -0.0081465121 -17.874624 0 62700 -17.874624 -17.874624 -0.01884781 -0.027944113 -0.017254409 -0.011344907 -17.874624 0 62800 -17.874624 -17.874624 -0.00020390581 -0.0058804343 0.005474052 -0.00020533517 -17.874624 0 62850 -17.874624 -17.874624 -2.9271233e-05 2.5072854e-05 -9.0918073e-05 -2.196848e-05 -17.874624 0 Loop time of 1.62733 on 1 procs for 410 steps with 116 atoms 52.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8746158284 -17.874623753 -17.874623753 Force two-norm initial, final = 0.0160449 4.35693e-07 Force max component initial, final = 0.0135495 3.8579e-07 Final line search alpha, max atom move = 1 3.8579e-07 Iterations, force evaluations = 410 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5829 | 1.5829 | 1.5829 | 0.0 | 97.27 Neigh | 0.0025468 | 0.0025468 | 0.0025468 | 0.0 | 0.16 Comm | 0.0097718 | 0.0097718 | 0.0097718 | 0.0 | 0.60 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.00040245 | 0.00040245 | 0.00040245 | 0.0 | 0.02 Other | | 0.0316 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 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 : 62850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62850 -17.873615 -17.873615 1.2005891 -1.0719819 1.5191904 3.1545588 -17.873615 0 62900 -17.873623 -17.873623 -0.093901342 0.10758457 -0.13323254 -0.25605606 -17.873623 0 63000 -17.873623 -17.873623 -0.0013911123 -0.0077518039 0.0023448216 0.0012336454 -17.873623 0 63100 -17.873623 -17.873623 -0.00042845615 -0.0019200581 0.0034838933 -0.0028492037 -17.873623 0 63200 -17.873623 -17.873623 0.00026842362 -0.00070393375 -0.00028634397 0.0017955486 -17.873623 0 63231 -17.873623 -17.873623 -7.8133123e-06 2.1797865e-06 -1.9243861e-05 -6.3758618e-06 -17.873623 0 Loop time of 1.2717 on 1 procs for 381 steps with 116 atoms 63.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8736153693 -17.8736230818 -17.8736230818 Force two-norm initial, final = 0.0157545 2.61888e-07 Force max component initial, final = 0.0133858 8.16599e-08 Final line search alpha, max atom move = 0.5 4.08299e-08 Iterations, force evaluations = 381 762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.187 | 1.187 | 1.187 | 0.0 | 93.34 Neigh | 0.001436 | 0.001436 | 0.001436 | 0.0 | 0.11 Comm | 0.021249 | 0.021249 | 0.021249 | 0.0 | 1.67 Output | 7.2241e-05 | 7.2241e-05 | 7.2241e-05 | 0.0 | 0.01 Modify | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.03 Other | | 0.06155 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63231 -17.872631 -17.872631 1.1822193 -1.0267773 1.4675681 3.1058669 -17.872631 0 63300 -17.872638 -17.872638 -0.0089936531 -0.014277974 0.015011736 -0.027714721 -17.872638 0 63400 -17.872638 -17.872638 0.00310133 0.014177565 -0.0033674966 -0.0015060784 -17.872638 0 63427 -17.872638 -17.872638 1.9914169e-05 -2.1424376e-05 5.6510665e-05 2.4656217e-05 -17.872638 0 Loop time of 0.79467 on 1 procs for 196 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 = -17.8726306931 -17.8726381497 -17.8726381497 Force two-norm initial, final = 0.015428 4.71655e-07 Force max component initial, final = 0.0131797 2.39807e-07 Final line search alpha, max atom move = 1 2.39807e-07 Iterations, force evaluations = 196 392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.74142 | 0.74142 | 0.74142 | 0.0 | 93.30 Neigh | 0.001709 | 0.001709 | 0.001709 | 0.0 | 0.22 Comm | 0.0045564 | 0.0045564 | 0.0045564 | 0.0 | 0.57 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.00019932 | 0.00019932 | 0.00019932 | 0.0 | 0.03 Other | | 0.04675 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15655 ave 15655 max 15655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15655 Ave neighs/atom = 134.957 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63427 -17.871665 -17.871665 1.1603084 -0.98211289 1.4151516 3.0478866 -17.871665 0 63500 -17.871672 -17.871672 -0.10237647 -0.09563143 -0.14571219 -0.065785796 -17.871672 0 63600 -17.871672 -17.871672 0.0078275244 0.011295234 0.0034648981 0.0087224411 -17.871672 0 63700 -17.871672 -17.871672 -5.0977798e-05 -3.542519e-05 -5.9573201e-05 -5.7935004e-05 -17.871672 0 63727 -17.871672 -17.871672 1.5527051e-05 -1.0518429e-05 7.9207725e-05 -2.2108143e-05 -17.871672 0 Loop time of 0.997118 on 1 procs for 300 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 = -17.871664643 -17.8716718095 -17.8716718095 Force two-norm initial, final = 0.0150672 3.56427e-07 Force max component initial, final = 0.0129341 3.36136e-07 Final line search alpha, max atom move = 1 3.36136e-07 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96343 | 0.96343 | 0.96343 | 0.0 | 96.62 Neigh | 0.0019758 | 0.0019758 | 0.0019758 | 0.0 | 0.20 Comm | 0.0072362 | 0.0072362 | 0.0072362 | 0.0 | 0.73 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.01 Modify | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.03 Other | | 0.02408 | | | 2.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63727 -17.87072 -17.87072 1.1350942 -0.93795189 1.3619988 2.9812356 -17.87072 0 63800 -17.870726 -17.870726 0.039255555 0.058243777 0.10314431 -0.043621428 -17.870726 0 63900 -17.870727 -17.870727 -0.023224027 -0.035487823 -0.020409719 -0.01377454 -17.870727 0 64000 -17.870727 -17.870727 0.0059796134 0.010607419 0.0027742396 0.0045571818 -17.870727 0 64100 -17.870727 -17.870727 -0.0006325023 -0.0011470087 -6.6670944e-05 -0.00068382722 -17.870727 0 64141 -17.870727 -17.870727 -0.00062075759 -0.00085841157 -0.00035425639 -0.00064960482 -17.870727 0 Loop time of 1.41466 on 1 procs for 414 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 = -17.8707198283 -17.8707266662 -17.8707266662 Force two-norm initial, final = 0.014674 4.90236e-06 Force max component initial, final = 0.0126517 3.64309e-06 Final line search alpha, max atom move = 1 3.64309e-06 Iterations, force evaluations = 414 827 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3401 | 1.3401 | 1.3401 | 0.0 | 94.73 Neigh | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 0.11 Comm | 0.0095384 | 0.0095384 | 0.0095384 | 0.0 | 0.67 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.01 Modify | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.03 Other | | 0.06298 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64141 -17.869799 -17.869799 1.106261 -0.89520347 1.307843 2.9061436 -17.869799 0 64200 -17.869805 -17.869805 -0.18250089 -0.1988032 -0.038389187 -0.31031028 -17.869805 0 64300 -17.869805 -17.869805 -0.01323148 0.0013932037 -0.046902077 0.0058144325 -17.869805 0 64400 -17.869805 -17.869805 0.039085426 0.085063551 0.017794086 0.014398641 -17.869805 0 64500 -17.869805 -17.869805 0.00489112 -0.045910659 -0.0174832 0.078067219 -17.869805 0 64600 -17.869805 -17.869805 -9.4284793e-05 7.5468867e-05 4.7112233e-05 -0.00040543548 -17.869805 0 64700 -17.869805 -17.869805 -3.0928364e-05 -6.4134579e-05 -0.0001152949 8.6644384e-05 -17.869805 0 64709 -17.869805 -17.869805 -1.8711262e-05 -1.6327673e-05 -3.1252333e-05 -8.5537787e-06 -17.869805 0 Loop time of 1.69208 on 1 procs for 568 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 = -17.8697986048 -17.8698050938 -17.8698050938 Force two-norm initial, final = 0.0142496 1.8004e-07 Force max component initial, final = 0.0123334 1.32636e-07 Final line search alpha, max atom move = 1 1.32636e-07 Iterations, force evaluations = 568 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6325 | 1.6325 | 1.6325 | 0.0 | 96.48 Neigh | 0.0016911 | 0.0016911 | 0.0016911 | 0.0 | 0.10 Comm | 0.013127 | 0.013127 | 0.013127 | 0.0 | 0.78 Output | 0.00013018 | 0.00013018 | 0.00013018 | 0.0 | 0.01 Modify | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.04 Other | | 0.04402 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64709 -17.868903 -17.868903 1.0759211 -0.85130553 1.2539848 2.8250839 -17.868903 0 64800 -17.868909 -17.868909 0.016934733 0.00068319995 0.017117327 0.033003671 -17.868909 0 64900 -17.868909 -17.868909 0.001033349 0.00097278804 0.0022439203 -0.00011666149 -17.868909 0 64946 -17.868909 -17.868909 0.00010631207 8.3565943e-05 -1.4498706e-05 0.00024986898 -17.868909 0 Loop time of 1.01524 on 1 procs for 237 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 = -17.8689031358 -17.8689092503 -17.8689092503 Force two-norm initial, final = 0.0138022 1.81173e-06 Force max component initial, final = 0.0119898 1.06045e-06 Final line search alpha, max atom move = 1 1.06045e-06 Iterations, force evaluations = 237 473 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.91317 | 0.91317 | 0.91317 | 0.0 | 89.95 Neigh | 0.0017107 | 0.0017107 | 0.0017107 | 0.0 | 0.17 Comm | 0.021432 | 0.021432 | 0.021432 | 0.0 | 2.11 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.00026202 | 0.00026202 | 0.00026202 | 0.0 | 0.03 Other | | 0.07863 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64946 -17.868035 -17.868035 1.0426094 -0.80869499 1.1994714 2.737052 -17.868035 0 65000 -17.868042 -17.868042 0.096232494 0.4198055 0.074450089 -0.20555811 -17.868042 0 65100 -17.868043 -17.868043 0.02940029 0.095427128 -0.034226565 0.027000307 -17.868043 0 65200 -17.868043 -17.868043 0.0064198181 -0.020217196 0.015767331 0.023709319 -17.868043 0 65300 -17.868043 -17.868043 -0.012288901 -0.010073193 -0.013068351 -0.013725157 -17.868043 0 65400 -17.868043 -17.868043 0.00027148186 -0.00052671149 -0.00026649226 0.0016076493 -17.868043 0 65500 -17.868043 -17.868043 1.2179926e-05 2.147223e-05 -3.2594724e-06 1.8327021e-05 -17.868043 0 65575 -17.868043 -17.868043 -3.5217584e-06 -2.4403179e-05 1.5400332e-05 -1.5624272e-06 -17.868043 0 Loop time of 2.3007 on 1 procs for 629 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 = -17.8680353622 -17.8680427961 -17.8680427961 Force two-norm initial, final = 0.0133292 1.22909e-07 Force max component initial, final = 0.0116166 1.03578e-07 Final line search alpha, max atom move = 1 1.03578e-07 Iterations, force evaluations = 629 1257 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1546 | 2.1546 | 2.1546 | 0.0 | 93.65 Neigh | 0.0015483 | 0.0015483 | 0.0015483 | 0.0 | 0.07 Comm | 0.04544 | 0.04544 | 0.04544 | 0.0 | 1.98 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.03 Other | | 0.09824 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65575 -17.867201 -17.867201 1.0046748 -0.76494313 1.1424031 2.6365644 -17.867201 0 65600 -17.867206 -17.867206 0.07655598 0.13861147 0.067199839 0.023856635 -17.867206 0 65700 -17.867206 -17.867206 -0.018018914 -0.039806902 0.052519772 -0.066769612 -17.867206 0 65800 -17.867206 -17.867206 -0.0057740893 0.003325609 -0.0013304427 -0.019317434 -17.867206 0 65900 -17.867206 -17.867206 -0.0017895517 -0.0003975243 -0.0039240785 -0.0010470522 -17.867206 0 66000 -17.867206 -17.867206 3.8698108e-06 4.7209305e-05 8.9638268e-05 -0.00012523814 -17.867206 0 66079 -17.867206 -17.867206 -9.2934794e-09 1.9699085e-08 -2.3682309e-08 -2.3897214e-08 -17.867206 0 Loop time of 1.43309 on 1 procs for 504 steps with 116 atoms 72.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8672011025 -17.8672064183 -17.8672064183 Force two-norm initial, final = 0.0128037 4.82782e-10 Force max component initial, final = 0.0111906 1.01428e-10 Final line search alpha, max atom move = 0.5 5.07141e-11 Iterations, force evaluations = 504 1007 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3799 | 1.3799 | 1.3799 | 0.0 | 96.29 Neigh | 0.002069 | 0.002069 | 0.002069 | 0.0 | 0.14 Comm | 0.011738 | 0.011738 | 0.011738 | 0.0 | 0.82 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.01 Modify | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.04 Other | | 0.03873 | | | 2.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66079 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66079 -17.866396 -17.866396 0.96694322 -0.72351845 1.0874826 2.5368655 -17.866396 0 66100 -17.8664 -17.8664 0.066710508 0.091719268 0.077834739 0.030577517 -17.8664 0 66200 -17.866401 -17.866401 -0.082013752 -0.22466557 -0.023382916 0.0020072326 -17.866401 0 66300 -17.866401 -17.866401 -0.043468191 -0.036983787 -0.044191421 -0.049229366 -17.866401 0 66400 -17.866401 -17.866401 -0.0012591215 -0.014806528 0.019376664 -0.0083475006 -17.866401 0 66500 -17.866401 -17.866401 0.0024338089 0.0050227357 -0.0038367146 0.0061154057 -17.866401 0 66600 -17.866401 -17.866401 2.4804818e-06 5.9365172e-05 -1.9297815e-05 -3.2625911e-05 -17.866401 0 66700 -17.866401 -17.866401 -2.4687109e-07 -2.1137771e-07 -5.6870376e-07 3.94682e-08 -17.866401 0 66800 -17.866401 -17.866401 2.6474385e-08 1.486684e-08 3.5742119e-08 2.8814195e-08 -17.866401 0 66818 -17.866401 -17.866401 1.9076428e-09 2.2268667e-09 2.85794e-09 6.3812169e-10 -17.866401 0 Loop time of 2.60121 on 1 procs for 739 steps with 116 atoms 57.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8663961457 -17.8664010588 -17.8664010588 Force two-norm initial, final = 0.0122874 1.8281e-11 Force max component initial, final = 0.0107677 1.21308e-11 Final line search alpha, max atom move = 1 1.21308e-11 Iterations, force evaluations = 739 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4615 | 2.4615 | 2.4615 | 0.0 | 94.63 Neigh | 0.0015619 | 0.0015619 | 0.0015619 | 0.0 | 0.06 Comm | 0.016863 | 0.016863 | 0.016863 | 0.0 | 0.65 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00076413 | 0.00076413 | 0.00076413 | 0.0 | 0.03 Other | | 0.1204 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66818 -17.865624 -17.865624 0.92732826 -0.68261546 1.0324325 2.4321677 -17.865624 0 66900 -17.865628 -17.865628 0.13202003 0.068038588 0.062221567 0.26579993 -17.865628 0 67000 -17.865628 -17.865628 -0.040169931 -0.030898419 -0.095217062 0.005605688 -17.865628 0 67100 -17.865628 -17.865628 -0.0025713618 -0.0012668695 0.0055624519 -0.012009668 -17.865628 0 67200 -17.865628 -17.865628 -2.4221271e-05 -2.9764002e-05 -1.8713214e-05 -2.4186597e-05 -17.865628 0 67300 -17.865628 -17.865628 -2.01801e-05 -5.032603e-06 -3.4700149e-05 -2.0807548e-05 -17.865628 0 67400 -17.865628 -17.865628 1.1155805e-06 8.4360204e-06 -1.8464248e-06 -3.2428541e-06 -17.865628 0 67497 -17.865628 -17.865628 -3.8834697e-07 -2.1054724e-07 -2.8294253e-06 1.8749316e-06 -17.865628 0 Loop time of 1.72143 on 1 procs for 679 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 = -17.8656236494 -17.865628158 -17.865628158 Force two-norm initial, final = 0.0117524 1.46266e-08 Force max component initial, final = 0.0103237 1.20101e-08 Final line search alpha, max atom move = 1 1.20101e-08 Iterations, force evaluations = 679 1355 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6399 | 1.6399 | 1.6399 | 0.0 | 95.26 Neigh | 0.0015543 | 0.0015543 | 0.0015543 | 0.0 | 0.09 Comm | 0.015614 | 0.015614 | 0.015614 | 0.0 | 0.91 Output | 0.00010753 | 0.00010753 | 0.00010753 | 0.0 | 0.01 Modify | 0.0006721 | 0.0006721 | 0.0006721 | 0.0 | 0.04 Other | | 0.06356 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 67497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67497 -17.864897 -17.864897 0.12889766 -1.5213804 0.60581529 1.3022581 -17.864897 0 67500 -17.864897 -17.864897 -0.34782714 -0.1145666 -1.2501489 0.32123403 -17.864897 0 67600 -17.8649 -17.8649 0.019913026 0.035645043 0.040876196 -0.016782162 -17.8649 0 67700 -17.8649 -17.8649 0.00011040617 0.0055169378 -9.7175416e-05 -0.0050885439 -17.8649 0 67800 -17.8649 -17.8649 -0.0059450833 -0.00083786941 -0.012446289 -0.0045510913 -17.8649 0 67900 -17.8649 -17.8649 -0.0007158129 -0.00070185831 -0.00071915284 -0.00072642755 -17.8649 0 68000 -17.8649 -17.8649 8.5811233e-06 7.2216455e-06 -1.0892498e-07 1.8630649e-05 -17.8649 0 68100 -17.8649 -17.8649 -3.4200687e-07 4.695456e-07 -6.1006418e-07 -8.8550202e-07 -17.8649 0 68117 -17.8649 -17.8649 -6.9110649e-10 -4.0781382e-08 1.5241853e-08 2.3466209e-08 -17.8649 0 Loop time of 1.83871 on 1 procs for 620 steps with 116 atoms 67.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8648968658 -17.864899578 -17.864899578 Force two-norm initial, final = 0.00904636 4.94985e-10 Force max component initial, final = 0.00645789 1.73112e-10 Final line search alpha, max atom move = 1 1.73112e-10 Iterations, force evaluations = 620 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7406 | 1.7406 | 1.7406 | 0.0 | 94.67 Neigh | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.05 Comm | 0.034059 | 0.034059 | 0.034059 | 0.0 | 1.85 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00061154 | 0.00061154 | 0.00061154 | 0.0 | 0.03 Other | | 0.0624 | | | 3.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68117 -17.864204 -17.864204 0.83852166 -0.60747242 0.92027916 2.2027582 -17.864204 0 68200 -17.864207 -17.864207 -0.00075919023 0.0046306847 0.019249495 -0.026157751 -17.864207 0 68300 -17.864208 -17.864208 0.028474121 0.034337562 0.023260243 0.027824557 -17.864208 0 68400 -17.864208 -17.864208 0.022295248 0.024356116 0.026732405 0.015797224 -17.864208 0 68500 -17.864208 -17.864208 0.027467023 0.022794836 0.025631149 0.033975084 -17.864208 0 68557 -17.864208 -17.864208 -0.00019564127 -0.00016054617 -0.00011356395 -0.00031281371 -17.864208 0 Loop time of 1.18101 on 1 procs for 440 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8642039166 -17.8642076156 -17.8642076156 Force two-norm initial, final = 0.0106104 2.26151e-06 Force max component initial, final = 0.00935022 1.32782e-06 Final line search alpha, max atom move = 1 1.32782e-06 Iterations, force evaluations = 440 879 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1395 | 1.1395 | 1.1395 | 0.0 | 96.48 Neigh | 0.0014298 | 0.0014298 | 0.0014298 | 0.0 | 0.12 Comm | 0.0093753 | 0.0093753 | 0.0093753 | 0.0 | 0.79 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.01 Modify | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.04 Other | | 0.03024 | | | 2.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68557 -17.863556 -17.863556 1.5418804 -0.15202096 1.687128 3.0905342 -17.863556 0 68600 -17.863561 -17.863561 -0.089352053 0.116427 -0.16148679 -0.22299637 -17.863561 0 68700 -17.863561 -17.863561 -0.079661435 -0.1579152 0.024506349 -0.10557546 -17.863561 0 68800 -17.863561 -17.863561 0.0027164754 0.0025356094 0.0042258227 0.0013879941 -17.863561 0 68900 -17.863561 -17.863561 -0.00013948295 -0.00029043129 0.0008784288 -0.0010064464 -17.863561 0 69000 -17.863561 -17.863561 -9.8733351e-05 -5.543168e-05 -0.00014182897 -9.8939402e-05 -17.863561 0 69081 -17.863561 -17.863561 1.4919275e-05 2.0554098e-06 3.9949316e-05 2.7530991e-06 -17.863561 0 Loop time of 1.25187 on 1 procs for 524 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 = -17.8635560563 -17.8635614212 -17.8635614212 Force two-norm initial, final = 0.0150863 2.422e-07 Force max component initial, final = 0.013119 1.69586e-07 Final line search alpha, max atom move = 1 1.69586e-07 Iterations, force evaluations = 524 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1985 | 1.1985 | 1.1985 | 0.0 | 95.74 Neigh | 0.0019739 | 0.0019739 | 0.0019739 | 0.0 | 0.16 Comm | 0.011801 | 0.011801 | 0.011801 | 0.0 | 0.94 Output | 8.2731e-05 | 8.2731e-05 | 8.2731e-05 | 0.0 | 0.01 Modify | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.04 Other | | 0.03897 | | | 3.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69081 -17.862951 -17.862951 0.74234947 -0.52601846 0.8009296 1.9521373 -17.862951 0 69100 -17.862953 -17.862953 0.017570012 0.0015111428 0.053503668 -0.0023047751 -17.862953 0 69200 -17.862954 -17.862954 -0.003407682 -0.0043159956 -0.0033061756 -0.0026008746 -17.862954 0 69300 -17.862954 -17.862954 -0.010072658 0.00080916052 -0.019640848 -0.011386285 -17.862954 0 69400 -17.862954 -17.862954 -0.0024837203 -0.00070894192 -0.0047859294 -0.0019562897 -17.862954 0 69500 -17.862954 -17.862954 5.1097033e-05 -0.00011594502 -3.2096358e-06 0.00027244576 -17.862954 0 69600 -17.862954 -17.862954 5.9789563e-07 5.030507e-07 5.4382405e-07 7.4681216e-07 -17.862954 0 69700 -17.862954 -17.862954 1.231938e-07 1.9578104e-07 1.4289144e-07 3.0908928e-08 -17.862954 0 69784 -17.862954 -17.862954 9.872123e-12 -9.7892214e-12 -2.0162202e-11 5.9567792e-11 -17.862954 0 Loop time of 2.52629 on 1 procs for 703 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8629507755 -17.8629536918 -17.8629536918 Force two-norm initial, final = 0.00936881 9.32579e-13 Force max component initial, final = 0.00828698 2.52869e-13 Final line search alpha, max atom move = 1 2.52869e-13 Iterations, force evaluations = 703 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3706 | 2.3706 | 2.3706 | 0.0 | 93.84 Neigh | 0.00157 | 0.00157 | 0.00157 | 0.0 | 0.06 Comm | 0.032506 | 0.032506 | 0.032506 | 0.0 | 1.29 Output | 0.00014234 | 0.00014234 | 0.00014234 | 0.0 | 0.01 Modify | 0.00072289 | 0.00072289 | 0.00072289 | 0.0 | 0.03 Other | | 0.1208 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69784 -17.862381 -17.862381 0.69573623 -0.48732353 0.74579315 1.8287391 -17.862381 0 69800 -17.862383 -17.862383 0.16846322 -0.078845801 0.41850616 0.16572931 -17.862383 0 69900 -17.862384 -17.862384 -0.0023781147 -0.0011371604 -0.0039883688 -0.0020088149 -17.862384 0 69972 -17.862384 -17.862384 -0.0002382823 0.00028927288 -0.00072605927 -0.00027806051 -17.862384 0 Loop time of 0.747757 on 1 procs for 188 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 = -17.8623811493 -17.8623837064 -17.8623837064 Force two-norm initial, final = 0.00876419 3.57495e-06 Force max component initial, final = 0.00776332 3.0823e-06 Final line search alpha, max atom move = 1 3.0823e-06 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72617 | 0.72617 | 0.72617 | 0.0 | 97.11 Neigh | 0.0020099 | 0.0020099 | 0.0020099 | 0.0 | 0.27 Comm | 0.0045297 | 0.0045297 | 0.0045297 | 0.0 | 0.61 Output | 3.9339e-05 | 3.9339e-05 | 3.9339e-05 | 0.0 | 0.01 Modify | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.03 Other | | 0.01478 | | | 1.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69972 -17.86185 -17.86185 0.64790162 -0.44870417 0.69003492 1.7023741 -17.86185 0 70000 -17.861852 -17.861852 -0.08515697 -0.087284097 0.034684373 -0.20287119 -17.861852 0 70100 -17.861852 -17.861852 0.00028390882 -0.0014938388 0.00070037824 0.001645187 -17.861852 0 70200 -17.861852 -17.861852 9.6620967e-07 7.1013521e-06 -1.8108991e-06 -2.391824e-06 -17.861852 0 70205 -17.861852 -17.861852 3.2617946e-07 -1.8368956e-06 -3.2577846e-07 3.1412124e-06 -17.861852 0 Loop time of 0.996306 on 1 procs for 233 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 = -17.8618499872 -17.8618522047 -17.8618522047 Force two-norm initial, final = 0.00814726 3.00869e-08 Force max component initial, final = 0.00722704 1.33352e-08 Final line search alpha, max atom move = 1 1.33352e-08 Iterations, force evaluations = 233 465 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95506 | 0.95506 | 0.95506 | 0.0 | 95.86 Neigh | 0.0015969 | 0.0015969 | 0.0015969 | 0.0 | 0.16 Comm | 0.0056791 | 0.0056791 | 0.0056791 | 0.0 | 0.57 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.01 Modify | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 0.03 Other | | 0.03364 | | | 3.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70205 -17.861358 -17.861358 0.59964895 -0.41100108 0.63579822 1.5741497 -17.861358 0 70300 -17.86136 -17.86136 -0.019318508 -0.04495664 0.012060461 -0.025059346 -17.86136 0 70400 -17.86136 -17.86136 -0.004077622 -0.0046810672 -0.0046318463 -0.0029199526 -17.86136 0 70500 -17.86136 -17.86136 -0.0081481574 -0.012900045 -0.0075718445 -0.0039725831 -17.86136 0 70556 -17.86136 -17.86136 -0.00093234134 -0.00091221331 -0.00092254859 -0.00096226214 -17.86136 0 Loop time of 0.976833 on 1 procs for 351 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 = -17.8613579489 -17.8613598413 -17.8613598413 Force two-norm initial, final = 0.00752625 8.86646e-06 Force max component initial, final = 0.00668282 4.08513e-06 Final line search alpha, max atom move = 1 4.08513e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9256 | 0.9256 | 0.9256 | 0.0 | 94.76 Neigh | 0.0015519 | 0.0015519 | 0.0015519 | 0.0 | 0.16 Comm | 0.024064 | 0.024064 | 0.024064 | 0.0 | 2.46 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.01 Modify | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.03 Other | | 0.02525 | | | 2.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3616 ave 3616 max 3616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15647 ave 15647 max 15647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15647 Ave neighs/atom = 134.888 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70556 -17.860906 -17.860906 0.54943894 -0.37423356 0.58000212 1.4425483 -17.860906 0 70600 -17.860907 -17.860907 0.0026711854 -0.0042349191 -0.00024965848 0.012498134 -17.860907 0 70700 -17.860907 -17.860907 0.00050666797 6.7165939e-05 0.00076031996 0.00069251802 -17.860907 0 70800 -17.860907 -17.860907 4.6034308e-05 -8.7345622e-06 2.884749e-05 0.00011799 -17.860907 0 70814 -17.860907 -17.860907 -4.9459723e-06 -1.4954872e-05 -1.893271e-05 1.9049665e-05 -17.860907 0 Loop time of 0.648467 on 1 procs for 258 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 = -17.8609056038 -17.8609071929 -17.8609071929 Force two-norm initial, final = 0.00689087 4.19513e-07 Force max component initial, final = 0.00612424 8.08739e-08 Final line search alpha, max atom move = 1 8.08739e-08 Iterations, force evaluations = 258 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59203 | 0.59203 | 0.59203 | 0.0 | 91.30 Neigh | 0.014209 | 0.014209 | 0.014209 | 0.0 | 2.19 Comm | 0.0061505 | 0.0061505 | 0.0061505 | 0.0 | 0.95 Output | 6.175e-05 | 6.175e-05 | 6.175e-05 | 0.0 | 0.01 Modify | 0.00025964 | 0.00025964 | 0.00025964 | 0.0 | 0.04 Other | | 0.03576 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70814 -17.860493 -17.860493 0.50040123 -0.33595194 0.5261312 1.3110244 -17.860493 0 70900 -17.860495 -17.860495 0.017641325 -0.025390512 -0.048657119 0.12697161 -17.860495 0 71000 -17.860495 -17.860495 -0.0040461474 -0.0068999796 -0.0043493979 -0.00088906471 -17.860495 0 71100 -17.860495 -17.860495 -9.1797836e-05 -2.5789965e-07 -6.4283356e-05 -0.00021085225 -17.860495 0 71172 -17.860495 -17.860495 3.2694423e-07 -9.3872707e-06 -7.4008333e-06 1.7768937e-05 -17.860495 0 Loop time of 0.887219 on 1 procs for 358 steps with 116 atoms 78.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8604934532 -17.8604947647 -17.8604947647 Force two-norm initial, final = 0.00625689 2.08036e-07 Force max component initial, final = 0.00556596 7.54379e-08 Final line search alpha, max atom move = 0.5 3.7719e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85232 | 0.85232 | 0.85232 | 0.0 | 96.07 Neigh | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.08 Comm | 0.0078902 | 0.0078902 | 0.0078902 | 0.0 | 0.89 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.01 Modify | 0.00034165 | 0.00034165 | 0.00034165 | 0.0 | 0.04 Other | | 0.02594 | | | 2.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71172 -17.860133 -17.860133 -0.30652929 -1.4677227 -0.36337747 0.91151227 -17.860133 0 71200 -17.860133 -17.860133 -0.010725679 0.024711375 -0.026562255 -0.030326157 -17.860133 0 71300 -17.860133 -17.860133 0.0015083316 -0.0030351919 0.0059398427 0.001620344 -17.860133 0 71400 -17.860133 -17.860133 9.7739542e-06 1.6357798e-05 7.0084687e-06 5.9555954e-06 -17.860133 0 71426 -17.860133 -17.860133 -1.0053492e-07 2.2149586e-06 -2.4519539e-06 -6.4609482e-08 -17.860133 0 Loop time of 0.524366 on 1 procs for 254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8601326188 -17.8601333196 -17.8601333196 Force two-norm initial, final = 0.00753253 3.21518e-08 Force max component initial, final = 0.00623132 1.04099e-08 Final line search alpha, max atom move = 1 1.04099e-08 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49833 | 0.49833 | 0.49833 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0058575 | 0.0058575 | 0.0058575 | 0.0 | 1.12 Output | 5.9366e-05 | 5.9366e-05 | 5.9366e-05 | 0.0 | 0.01 Modify | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.05 Other | | 0.01989 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71426 -17.859818 -17.859818 0.39161355 -0.27033497 0.40624861 1.038927 -17.859818 0 71500 -17.859818 -17.859818 0.026827287 -0.04519738 0.033313712 0.092365529 -17.859818 0 71600 -17.859818 -17.859818 0.00045683719 -0.0002425643 0.0012573296 0.00035574623 -17.859818 0 71700 -17.859818 -17.859818 5.4291689e-05 4.8714086e-05 8.5132489e-05 2.9028493e-05 -17.859818 0 71786 -17.859818 -17.859818 1.024261e-09 -3.96182e-07 -5.4533526e-07 9.4459004e-07 -17.859818 0 Loop time of 0.920352 on 1 procs for 360 steps with 116 atoms 77.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8598175579 -17.8598183802 -17.8598183802 Force two-norm initial, final = 0.00494622 7.78689e-09 Force max component initial, final = 0.0044108 4.01029e-09 Final line search alpha, max atom move = 0.5 2.00514e-09 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87254 | 0.87254 | 0.87254 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020418 | 0.020418 | 0.020418 | 0.0 | 2.22 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.01 Modify | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.04 Other | | 0.02696 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71786 -17.859544 -17.859544 0.33995383 -0.23365091 0.35155769 0.90195469 -17.859544 0 71800 -17.859545 -17.859545 0.29180136 0.39345617 0.063294656 0.41865326 -17.859545 0 71900 -17.859545 -17.859545 0.00014333175 1.714885e-05 0.00013701027 0.00027583615 -17.859545 0 72000 -17.859545 -17.859545 1.2592337e-05 -7.0425611e-05 5.010386e-05 5.8098761e-05 -17.859545 0 72100 -17.859545 -17.859545 3.2947346e-07 1.3838739e-07 3.7900606e-07 4.7102694e-07 -17.859545 0 72146 -17.859545 -17.859545 1.4806917e-09 -1.0191241e-07 -5.6331493e-08 1.6268598e-07 -17.859545 0 Loop time of 1.05715 on 1 procs for 360 steps with 116 atoms 69.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8595443932 -17.8595450129 -17.8595450129 Force two-norm initial, final = 0.00429142 1.19241e-09 Force max component initial, final = 0.00382933 6.90697e-10 Final line search alpha, max atom move = 0.5 3.45348e-10 Iterations, force evaluations = 360 719 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0211 | 1.0211 | 1.0211 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082178 | 0.0082178 | 0.0082178 | 0.0 | 0.78 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.04 Other | | 0.0274 | | | 2.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15663 ave 15663 max 15663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15663 Ave neighs/atom = 135.026 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72146 -17.859313 -17.859313 0.28792259 -0.19715298 0.29695767 0.76396308 -17.859313 0 72200 -17.859313 -17.859313 0.0003207792 0.037658209 -0.013805899 -0.022889973 -17.859313 0 72300 -17.859313 -17.859313 0.00075531125 0.00013869816 0.0031311091 -0.0010038735 -17.859313 0 72400 -17.859313 -17.859313 0.0007355646 0.0016306348 0.00035450798 0.00022155104 -17.859313 0 72500 -17.859313 -17.859313 -1.5343974e-07 -4.03141e-07 -4.5194572e-08 -1.1983653e-08 -17.859313 0 72501 -17.859313 -17.859313 -1.5343974e-07 -4.03141e-07 -4.5194572e-08 -1.1983653e-08 -17.859313 0 Loop time of 1.23452 on 1 procs for 355 steps with 116 atoms 58.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8593130491 -17.8593134937 -17.8593134937 Force two-norm initial, final = 0.00363293 1.39237e-07 Force max component initial, final = 0.00324351 2.63925e-08 Final line search alpha, max atom move = 0.5 1.31962e-08 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1824 | 1.1824 | 1.1824 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02425 | 0.02425 | 0.02425 | 0.0 | 1.96 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.0003674 | 0.0003674 | 0.0003674 | 0.0 | 0.03 Other | | 0.02742 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72501 -17.859124 -17.859124 0.23558923 -0.16081958 0.24244456 0.6251427 -17.859124 0 72600 -17.859124 -17.859124 -0.0048336418 -0.0016195269 0.0031650686 -0.016046467 -17.859124 0 72700 -17.859124 -17.859124 -0.00020414013 -0.00013705304 -0.00056813571 9.2768355e-05 -17.859124 0 72800 -17.859124 -17.859124 -4.0943407e-05 -0.00021755424 0.000102034 -7.3099828e-06 -17.859124 0 72812 -17.859124 -17.859124 -2.8251858e-05 -4.2991743e-05 -7.2386645e-05 3.0622815e-05 -17.859124 0 Loop time of 1.22642 on 1 procs for 311 steps with 116 atoms 51.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8591237525 -17.8591240503 -17.8591240503 Force two-norm initial, final = 0.00297148 4.80504e-07 Force max component initial, final = 0.00265415 3.07332e-07 Final line search alpha, max atom move = 1 3.07332e-07 Iterations, force evaluations = 311 621 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1827 | 1.1827 | 1.1827 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0072026 | 0.0072026 | 0.0072026 | 0.0 | 0.59 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.03 Other | | 0.03615 | | | 2.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72812 -17.858977 -17.858977 0.18299161 -0.12466688 0.18793949 0.48570223 -17.858977 0 72900 -17.858977 -17.858977 0.00012386328 0.00011813919 0.00013973558 0.00011371507 -17.858977 0 72931 -17.858977 -17.858977 -1.9730105e-05 -0.00021516485 4.2370285e-05 0.00011360425 -17.858977 0 Loop time of 0.214801 on 1 procs for 119 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 = -17.858976685 -17.8589768649 -17.8589768649 Force two-norm initial, final = 0.00230778 1.2019e-06 Force max component initial, final = 0.00206215 9.13533e-07 Final line search alpha, max atom move = 1 9.13533e-07 Iterations, force evaluations = 119 238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20395 | 0.20395 | 0.20395 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025704 | 0.0025704 | 0.0025704 | 0.0 | 1.20 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.01 Modify | 0.00011778 | 0.00011778 | 0.00011778 | 0.0 | 0.05 Other | | 0.008137 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72931 -17.858872 -17.858872 0.13025761 -0.088756977 0.13369406 0.34583574 -17.858872 0 73000 -17.858872 -17.858872 -0.0010761438 -0.0043659509 0.0002056415 0.00093187797 -17.858872 0 73100 -17.858872 -17.858872 4.731466e-07 3.5195163e-06 1.506188e-05 -1.7161957e-05 -17.858872 0 73116 -17.858872 -17.858872 -2.5984542e-05 -2.9723146e-05 -1.4931491e-05 -3.329899e-05 -17.858872 0 Loop time of 0.384519 on 1 procs for 185 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 = -17.8588719854 -17.8588720765 -17.8588720765 Force two-norm initial, final = 0.00164303 2.01762e-07 Force max component initial, final = 0.00146832 1.41378e-07 Final line search alpha, max atom move = 1 1.41378e-07 Iterations, force evaluations = 185 369 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3653 | 0.3653 | 0.3653 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0044096 | 0.0044096 | 0.0044096 | 0.0 | 1.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.06 Other | | 0.01455 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15679 ave 15679 max 15679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15679 Ave neighs/atom = 135.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73116 -17.85881 -17.85881 0.077397303 -0.052577691 0.079340704 0.2054289 -17.85881 0 73200 -17.85881 -17.85881 0.0022257373 -0.0017125003 0.0046789225 0.0037107897 -17.85881 0 73300 -17.85881 -17.85881 0.00018035389 -0.00040446035 0.00037602018 0.00056950185 -17.85881 0 73307 -17.85881 -17.85881 0.00060151472 0.00010607942 0.0009357897 0.00076267505 -17.85881 0 Loop time of 0.696975 on 1 procs for 191 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 = -17.8588097505 -17.8588097827 -17.8588097827 Force two-norm initial, final = 0.000975735 5.21139e-06 Force max component initial, final = 0.000872199 3.97313e-06 Final line search alpha, max atom move = 1 3.97313e-06 Iterations, force evaluations = 191 381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.65108 | 0.65108 | 0.65108 | 0.0 | 93.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019958 | 0.019958 | 0.019958 | 0.0 | 2.86 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.01 Modify | 0.00017643 | 0.00017643 | 0.00017643 | 0.0 | 0.03 Other | | 0.02571 | | | 3.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73307 -17.85879 -17.85879 0.025118676 -0.016510882 0.02604975 0.06581716 -17.85879 0 73400 -17.85879 -17.85879 -0.003312377 -0.0035735613 -0.00099867271 -0.0053648969 -17.85879 0 73500 -17.85879 -17.85879 -0.0028116447 -0.0036790524 -0.0026269282 -0.0021289534 -17.85879 0 73511 -17.85879 -17.85879 -0.00061477502 -0.00094513522 -0.0023628034 0.0014636136 -17.85879 0 Loop time of 0.852851 on 1 procs for 204 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 = -17.8587900379 -17.8587900412 -17.8587900412 Force two-norm initial, final = 0.00031316 1.25711e-05 Force max component initial, final = 0.000279444 1.00319e-05 Final line search alpha, max atom move = 1 1.00319e-05 Iterations, force evaluations = 204 407 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8317 | 0.8317 | 0.8317 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0047867 | 0.0047867 | 0.0047867 | 0.0 | 0.56 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.02 Other | | 0.01612 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73511 -17.858813 -17.858813 -0.028997192 0.018331357 -0.031446138 -0.073876796 -17.858813 0 73600 -17.858813 -17.858813 -6.5768054e-05 2.8335025e-06 -0.00012820108 -7.1936583e-05 -17.858813 0 73601 -17.858813 -17.858813 0.00013434554 0.0001774256 0.00016805918 5.7551833e-05 -17.858813 0 Loop time of 0.369073 on 1 procs for 90 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 = -17.8588128657 -17.85881287 -17.85881287 Force two-norm initial, final = 0.000355072 1.26042e-06 Force max component initial, final = 0.000313663 7.53306e-07 Final line search alpha, max atom move = 1 7.53306e-07 Iterations, force evaluations = 90 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.34376 | 0.34376 | 0.34376 | 0.0 | 93.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020733 | 0.0020733 | 0.0020733 | 0.0 | 0.56 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 8.0585e-05 | 8.0585e-05 | 8.0585e-05 | 0.0 | 0.02 Other | | 0.02314 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73601 -17.858878 -17.858878 -0.081082966 0.055335214 -0.08307849 -0.21550562 -17.858878 0 73700 -17.858878 -17.858878 -0.0027757524 -0.0026613156 -0.0086269887 0.0029610472 -17.858878 0 73800 -17.858878 -17.858878 -0.00023919203 -0.00021092024 -0.00026120676 -0.0002454491 -17.858878 0 73844 -17.858878 -17.858878 8.8564492e-06 2.46143e-05 -9.6329073e-05 9.828412e-05 -17.858878 0 Loop time of 0.987216 on 1 procs for 243 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 = -17.858878213 -17.8588782483 -17.8588782483 Force two-norm initial, final = 0.00102356 6.06475e-07 Force max component initial, final = 0.000914984 4.17291e-07 Final line search alpha, max atom move = 1 4.17291e-07 Iterations, force evaluations = 243 485 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96263 | 0.96263 | 0.96263 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056434 | 0.0056434 | 0.0056434 | 0.0 | 0.57 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.00026655 | 0.00026655 | 0.00026655 | 0.0 | 0.03 Other | | 0.01864 | | | 1.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 73844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73844 -17.858986 -17.858986 -0.13391953 0.091076326 -0.13748127 -0.35535364 -17.858986 0 73900 -17.858986 -17.858986 -0.00098298868 -0.0018681455 -0.002287628 0.0012068075 -17.858986 0 74000 -17.858986 -17.858986 6.6903175e-05 -0.00046449262 -1.817895e-05 0.00068338109 -17.858986 0 74003 -17.858986 -17.858986 -2.3285842e-05 -3.4233004e-05 -3.1747582e-05 -3.8769405e-06 -17.858986 0 Loop time of 0.552319 on 1 procs for 159 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 = -17.8589860189 -17.8589861154 -17.8589861154 Force two-norm initial, final = 0.0016883 2.60132e-07 Force max component initial, final = 0.00150874 1.45344e-07 Final line search alpha, max atom move = 1 1.45344e-07 Iterations, force evaluations = 159 317 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51979 | 0.51979 | 0.51979 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037816 | 0.0037816 | 0.0037816 | 0.0 | 0.68 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.01 Modify | 0.00015283 | 0.00015283 | 0.00015283 | 0.0 | 0.03 Other | | 0.02855 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74003 -17.859136 -17.859136 -0.18648061 0.12695009 -0.19154104 -0.49485088 -17.859136 0 74100 -17.859136 -17.859136 0.0071116684 0.0030658674 0.012123384 0.006145754 -17.859136 0 74200 -17.859136 -17.859136 0.00053805108 0.0015035337 -0.0027105936 0.0028212131 -17.859136 0 74300 -17.859136 -17.859136 -0.0003765413 -0.00073996989 3.2402797e-06 -0.00039289431 -17.859136 0 74400 -17.859136 -17.859136 1.8161901e-05 -1.9867337e-05 7.3013279e-05 1.3397618e-06 -17.859136 0 74500 -17.859136 -17.859136 -1.9044627e-06 -1.2775457e-05 1.0980383e-05 -3.9183144e-06 -17.859136 0 74594 -17.859136 -17.859136 7.470764e-06 1.996707e-05 -8.5508709e-06 1.0996092e-05 -17.859136 0 Loop time of 1.35967 on 1 procs for 591 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 = -17.8591361837 -17.8591363709 -17.8591363709 Force two-norm initial, final = 0.0023513 1.05548e-07 Force max component initial, final = 0.002101 8.47741e-08 Final line search alpha, max atom move = 1 8.47741e-08 Iterations, force evaluations = 591 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2988 | 1.2988 | 1.2988 | 0.0 | 95.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013755 | 0.013755 | 0.013755 | 0.0 | 1.01 Output | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Modify | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.04 Other | | 0.04639 | | | 3.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74594 -17.859329 -17.859329 -0.23873614 0.163001 -0.24563731 -0.63357211 -17.859329 0 74600 -17.859329 -17.859329 -0.023994945 -0.030351864 -0.023905549 -0.017727421 -17.859329 0 74700 -17.859329 -17.859329 -0.0016589325 -0.0029388974 -0.0032390593 0.0012011592 -17.859329 0 74800 -17.859329 -17.859329 2.2450524e-05 9.1288846e-06 4.39674e-06 5.3825948e-05 -17.859329 0 74900 -17.859329 -17.859329 6.567601e-06 8.8457007e-06 1.0093131e-05 7.6397148e-07 -17.859329 0 74949 -17.859329 -17.859329 1.3130634e-09 4.7857812e-08 -4.181602e-08 -2.1026021e-09 -17.859329 0 Loop time of 1.05004 on 1 procs for 355 steps with 116 atoms 71.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8593285657 -17.8593288726 -17.8593288726 Force two-norm initial, final = 0.00301146 1.19419e-08 Force max component initial, final = 0.00268996 3.44432e-09 Final line search alpha, max atom move = 0.5 1.72216e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0126 | 1.0126 | 1.0126 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0083258 | 0.0083258 | 0.0083258 | 0.0 | 0.79 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.01 Modify | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.04 Other | | 0.02869 | | | 2.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74949 -17.859563 -17.859563 -0.29072474 0.19906731 -0.29975158 -0.77148995 -17.859563 0 75000 -17.859563 -17.859563 -0.00017905462 0.01088534 0.0035153177 -0.014937821 -17.859563 0 75100 -17.859563 -17.859563 -0.0014736857 -0.0015826424 -0.0012087476 -0.0016296672 -17.859563 0 75123 -17.859563 -17.859563 0.0009219697 0.00062999615 0.0010136495 0.0011222635 -17.859563 0 Loop time of 0.803301 on 1 procs for 174 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 = -17.8595629798 -17.8595634351 -17.8595634351 Force two-norm initial, final = 0.00366851 7.0252e-06 Force max component initial, final = 0.00327549 4.76477e-06 Final line search alpha, max atom move = 1 4.76477e-06 Iterations, force evaluations = 174 348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77534 | 0.77534 | 0.77534 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043466 | 0.0043466 | 0.0043466 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.03 Other | | 0.02336 | | | 2.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75123 -17.859839 -17.859839 -0.34141604 0.23590026 -0.35287377 -0.9072746 -17.859839 0 75200 -17.85984 -17.85984 -0.0019383981 0.015949218 2.0315202e-05 -0.021784727 -17.85984 0 75300 -17.85984 -17.85984 0.022750984 0.010548033 0.017894511 0.039810409 -17.85984 0 75400 -17.85984 -17.85984 -0.0018483182 -0.0027121685 -0.0033378067 0.00050502054 -17.85984 0 75487 -17.85984 -17.85984 -0.00015167823 -0.00011057518 -0.00010962476 -0.00023483474 -17.85984 0 Loop time of 1.29652 on 1 procs for 364 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 = -17.8598391972 -17.8598398274 -17.8598398274 Force two-norm initial, final = 0.00431663 1.44101e-06 Force max component initial, final = 0.00385195 9.97024e-07 Final line search alpha, max atom move = 1 9.97024e-07 Iterations, force evaluations = 364 727 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2423 | 1.2423 | 1.2423 | 0.0 | 95.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0086329 | 0.0086329 | 0.0086329 | 0.0 | 0.67 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.0041046 | 0.0041046 | 0.0041046 | 0.0 | 0.32 Other | | 0.04141 | | | 3.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75487 -17.860157 -17.860157 -0.39366324 0.27150204 -0.4081472 -1.0443445 -17.860157 0 75500 -17.860158 -17.860158 -0.078505439 -0.095520381 -0.059133078 -0.080862858 -17.860158 0 75600 -17.860158 -17.860158 -0.054988334 -0.02411317 -0.02318134 -0.11767049 -17.860158 0 75700 -17.860158 -17.860158 0.0091087474 0.021047407 0.0092290556 -0.0029502209 -17.860158 0 75800 -17.860158 -17.860158 0.0034190881 0.0017150859 0.0043692775 0.0041729008 -17.860158 0 75881 -17.860158 -17.860158 -5.4402014e-05 -0.00041414176 -0.00026651426 0.00051744998 -17.860158 0 Loop time of 0.998042 on 1 procs for 394 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 = -17.8601569357 -17.8601577698 -17.8601577698 Force two-norm initial, final = 0.00497145 3.10022e-06 Force max component initial, final = 0.00443386 2.19688e-06 Final line search alpha, max atom move = 1 2.19688e-06 Iterations, force evaluations = 394 787 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96075 | 0.96075 | 0.96075 | 0.0 | 96.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0087841 | 0.0087841 | 0.0087841 | 0.0 | 0.88 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.01 Modify | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.04 Other | | 0.02803 | | | 2.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 75881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75881 -17.860523 -17.860523 0.30396822 1.4677884 0.36034358 -0.91622727 -17.860523 0 75900 -17.860523 -17.860523 0.059741562 0.040186172 0.044255714 0.094782799 -17.860523 0 76000 -17.860523 -17.860523 0.0092264493 0.0083523725 0.0092236496 0.010103326 -17.860523 0 76031 -17.860523 -17.860523 0.00056828276 0.00039560191 0.00042706438 0.000882182 -17.860523 0 Loop time of 0.706305 on 1 procs for 150 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 = -17.8605226273 -17.8605233393 -17.8605233393 Force two-norm initial, final = 0.00754081 5.17014e-06 Force max component initial, final = 0.00623155 3.74543e-06 Final line search alpha, max atom move = 1 3.74543e-06 Iterations, force evaluations = 150 300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66034 | 0.66034 | 0.66034 | 0.0 | 93.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0043297 | 0.0043297 | 0.0043297 | 0.0 | 0.61 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.0001843 | 0.0001843 | 0.0001843 | 0.0 | 0.03 Other | | 0.04141 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76031 -17.860937 -17.860937 -0.50055486 0.33677764 -0.52617547 -1.3122667 -17.860937 0 76100 -17.860939 -17.860939 0.099519439 0.08117494 0.097366893 0.12001648 -17.860939 0 76200 -17.860939 -17.860939 0.0018633248 0.0075999881 0.0047779367 -0.0067879504 -17.860939 0 76300 -17.860939 -17.860939 -0.015191661 -0.012020831 -0.014082831 -0.019471321 -17.860939 0 76400 -17.860939 -17.860939 0.0058284281 0.0039879867 0.010211533 0.0032857649 -17.860939 0 76500 -17.860939 -17.860939 -2.0407618e-05 -2.6175444e-05 -2.7840829e-05 -7.2065795e-06 -17.860939 0 76588 -17.860939 -17.860939 2.4803663e-06 -2.6463089e-06 -4.1221164e-06 1.4209524e-05 -17.860939 0 Loop time of 1.66597 on 1 procs for 557 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 = -17.8609373734 -17.8609387005 -17.8609387005 Force two-norm initial, final = 0.00626287 6.45778e-08 Force max component initial, final = 0.00557132 6.03276e-08 Final line search alpha, max atom move = 1 6.03276e-08 Iterations, force evaluations = 557 1113 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5919 | 1.5919 | 1.5919 | 0.0 | 95.56 Neigh | 0.00083494 | 0.00083494 | 0.00083494 | 0.0 | 0.05 Comm | 0.013537 | 0.013537 | 0.013537 | 0.0 | 0.81 Output | 0.00011325 | 0.00011325 | 0.00011325 | 0.0 | 0.01 Modify | 0.00060773 | 0.00060773 | 0.00060773 | 0.0 | 0.04 Other | | 0.05894 | | | 3.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 76588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76588 -17.861393 -17.861393 -0.55041781 0.37328389 -0.58062526 -1.4439121 -17.861393 0 76600 -17.861394 -17.861394 -0.019350605 0.13893979 -0.028732546 -0.16825906 -17.861394 0 76700 -17.861394 -17.861394 -0.0076458622 -0.001235274 0.014513063 -0.036215375 -17.861394 0 76800 -17.861394 -17.861394 -0.013309049 -0.019348115 -0.016472299 -0.004106734 -17.861394 0 76900 -17.861394 -17.861394 -0.00069298123 0.0012802883 -0.0021311027 -0.0012281292 -17.861394 0 77000 -17.861394 -17.861394 -0.00073097442 -0.0018167575 -0.0014759642 0.0010997984 -17.861394 0 77085 -17.861394 -17.861394 0.00014512866 0.00010396719 8.2262639e-05 0.00024915615 -17.861394 0 Loop time of 1.59266 on 1 procs for 497 steps with 116 atoms 62.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8613926427 -17.8613942475 -17.8613942475 Force two-norm initial, final = 0.00689605 1.21784e-06 Force max component initial, final = 0.00613013 1.0578e-06 Final line search alpha, max atom move = 1 1.0578e-06 Iterations, force evaluations = 497 993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5273 | 1.5273 | 1.5273 | 0.0 | 95.90 Neigh | 0.0010049 | 0.0010049 | 0.0010049 | 0.0 | 0.06 Comm | 0.011682 | 0.011682 | 0.011682 | 0.0 | 0.73 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.01 Modify | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.03 Other | | 0.05204 | | | 3.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77085 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77085 -17.861888 -17.861888 -0.5988232 0.41054018 -0.63458193 -1.5724279 -17.861888 0 77100 -17.861889 -17.861889 -0.021882246 -0.14481773 0.15839875 -0.079227754 -17.861889 0 77200 -17.861889 -17.861889 -0.010713356 -0.030349738 -0.0034858579 0.001695528 -17.861889 0 77300 -17.861889 -17.861889 -0.0022565135 -0.0025106631 -0.00096077988 -0.0032980974 -17.861889 0 77400 -17.861889 -17.861889 -0.00089654663 -0.0003407428 -0.0015379827 -0.00081091439 -17.861889 0 77477 -17.861889 -17.861889 2.6684592e-05 4.0167173e-05 2.7204736e-05 1.2681866e-05 -17.861889 0 Loop time of 1.28381 on 1 procs for 392 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8618875638 -17.8618894699 -17.8618894699 Force two-norm initial, final = 0.00751727 2.22024e-07 Force max component initial, final = 0.00667563 1.70523e-07 Final line search alpha, max atom move = 1 1.70523e-07 Iterations, force evaluations = 392 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2136 | 1.2136 | 1.2136 | 0.0 | 94.53 Neigh | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.07 Comm | 0.0090148 | 0.0090148 | 0.0090148 | 0.0 | 0.70 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.01 Modify | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.03 Other | | 0.05977 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77477 -17.862422 -17.862422 -0.64665008 0.44789878 -0.68870135 -1.6991477 -17.862422 0 77500 -17.862424 -17.862424 -0.039521527 -0.064867985 -0.032950386 -0.02074621 -17.862424 0 77600 -17.862424 -17.862424 2.4869548e-05 1.1517769e-05 7.1601098e-06 5.5930767e-05 -17.862424 0 77622 -17.862424 -17.862424 0.00016921377 0.00014033736 0.0001807504 0.00018655355 -17.862424 0 Loop time of 0.593735 on 1 procs for 145 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 = -17.8624215578 -17.8624237858 -17.8624237858 Force two-norm initial, final = 0.0081318 1.35494e-06 Force max component initial, final = 0.00721347 7.91987e-07 Final line search alpha, max atom move = 1 7.91987e-07 Iterations, force evaluations = 145 290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57859 | 0.57859 | 0.57859 | 0.0 | 97.45 Neigh | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.12 Comm | 0.0034592 | 0.0034592 | 0.0034592 | 0.0 | 0.58 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.03 Other | | 0.01079 | | | 1.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15646 ave 15646 max 15646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15646 Ave neighs/atom = 134.879 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77622 -17.862994 -17.862994 -0.69327775 0.48572061 -0.74262559 -1.8229283 -17.862994 0 77700 -17.862997 -17.862997 0.06214119 0.066477241 0.068308717 0.051637613 -17.862997 0 77800 -17.862997 -17.862997 -0.00015148223 0.00073597123 0.00028908304 -0.001479501 -17.862997 0 77900 -17.862997 -17.862997 -0.0008219646 -0.00012369618 -0.001272825 -0.0010693726 -17.862997 0 77980 -17.862997 -17.862997 4.967356e-09 -3.2487008e-06 3.5232262e-06 -2.5962336e-07 -17.862997 0 Loop time of 1.55358 on 1 procs for 358 steps with 116 atoms 50.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8629939668 -17.8629965346 -17.8629965346 Force two-norm initial, final = 0.00873508 4.54917e-08 Force max component initial, final = 0.00773881 1.49568e-08 Final line search alpha, max atom move = 0.5 7.47838e-09 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4665 | 1.4665 | 1.4665 | 0.0 | 94.40 Neigh | 0.00096107 | 0.00096107 | 0.00096107 | 0.0 | 0.06 Comm | 0.024652 | 0.024652 | 0.024652 | 0.0 | 1.59 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.03 Other | | 0.06094 | | | 3.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 77980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77980 -17.863604 -17.863604 -0.73916993 0.52362215 -0.79687907 -1.9442529 -17.863604 0 78000 -17.863607 -17.863607 -0.17800407 -0.47637735 -0.52310755 0.46547268 -17.863607 0 78100 -17.863607 -17.863607 -0.0083531196 -0.0094563711 -0.075926369 0.060323381 -17.863607 0 78200 -17.863607 -17.863607 -0.0091321089 -0.017369396 -0.010056584 2.9653485e-05 -17.863607 0 78300 -17.863607 -17.863607 -0.0090723207 -0.009817819 -0.005808903 -0.01159024 -17.863607 0 78393 -17.863607 -17.863607 -0.00030315627 -0.00025825087 -0.00042947928 -0.00022173864 -17.863607 0 Loop time of 1.71584 on 1 procs for 413 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 = -17.8636040445 -17.8636069698 -17.8636069698 Force two-norm initial, final = 0.00932946 2.48032e-06 Force max component initial, final = 0.00825368 1.82318e-06 Final line search alpha, max atom move = 1 1.82318e-06 Iterations, force evaluations = 413 825 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6473 | 1.6473 | 1.6473 | 0.0 | 96.00 Neigh | 0.00069284 | 0.00069284 | 0.00069284 | 0.0 | 0.04 Comm | 0.023278 | 0.023278 | 0.023278 | 0.0 | 1.36 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.02 Other | | 0.04416 | | | 2.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78393 -17.864252 -17.864252 -1.5360777 0.1479254 -1.6797835 -3.076375 -17.864252 0 78400 -17.864256 -17.864256 -0.22729457 -0.20384685 -0.43394934 -0.044087513 -17.864256 0 78500 -17.864258 -17.864258 -0.00047479331 0.00035808349 -0.0026602693 0.00087780591 -17.864258 0 78510 -17.864258 -17.864258 0.0004827937 -0.00018378599 0.00084526587 0.0007869012 -17.864258 0 Loop time of 0.485151 on 1 procs for 117 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 = -17.8642522204 -17.8642575984 -17.8642575984 Force two-norm initial, final = 0.0150175 5.69025e-06 Force max component initial, final = 0.0130594 3.58809e-06 Final line search alpha, max atom move = 1 3.58809e-06 Iterations, force evaluations = 117 233 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47235 | 0.47235 | 0.47235 | 0.0 | 97.36 Neigh | 0.0007031 | 0.0007031 | 0.0007031 | 0.0 | 0.14 Comm | 0.0028725 | 0.0028725 | 0.0028725 | 0.0 | 0.59 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.01 Modify | 0.0001235 | 0.0001235 | 0.0001235 | 0.0 | 0.03 Other | | 0.009056 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78510 -17.864948 -17.864948 -0.83298808 0.60347058 -0.91319337 -2.1892415 -17.864948 0 78600 -17.864952 -17.864952 -0.00012781826 0.0019785129 0.00016547061 -0.0025274383 -17.864952 0 78700 -17.864952 -17.864952 -0.00011283719 4.2595488e-05 -0.00019773536 -0.00018337169 -17.864952 0 78714 -17.864952 -17.864952 -3.1139211e-05 -7.8469179e-05 -1.1044106e-05 -3.9043472e-06 -17.864952 0 Loop time of 0.933672 on 1 procs for 204 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 = -17.8649484492 -17.8649521459 -17.8649521459 Force two-norm initial, final = 0.0105428 3.66386e-07 Force max component initial, final = 0.00929306 3.3308e-07 Final line search alpha, max atom move = 1 3.3308e-07 Iterations, force evaluations = 204 406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.90954 | 0.90954 | 0.90954 | 0.0 | 97.42 Neigh | 0.00099492 | 0.00099492 | 0.00099492 | 0.0 | 0.11 Comm | 0.0053549 | 0.0053549 | 0.0053549 | 0.0 | 0.57 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.02 Other | | 0.01751 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78714 -17.865682 -17.865682 -0.12614399 1.5175048 -0.60181119 -1.2941255 -17.865682 0 78800 -17.865685 -17.865685 -0.0013036603 -0.0038327644 -0.0024202717 0.0023420552 -17.865685 0 78900 -17.865685 -17.865685 0.00010917443 0.00013873793 0.00029041299 -0.00010162763 -17.865685 0 79000 -17.865685 -17.865685 2.2654185e-07 2.5628653e-06 -1.6950256e-06 -1.8821415e-07 -17.865685 0 79069 -17.865685 -17.865685 1.5943087e-09 -6.0096694e-09 1.0540763e-08 2.5183266e-10 -17.865685 0 Loop time of 1.66836 on 1 procs for 355 steps with 116 atoms 50.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8656821981 -17.8656849146 -17.8656849146 Force two-norm initial, final = 0.00900706 1.5837e-09 Force max component initial, final = 0.00644146 3.08294e-10 Final line search alpha, max atom move = 0.5 1.54147e-10 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6112 | 1.6112 | 1.6112 | 0.0 | 96.57 Neigh | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.04 Comm | 0.025134 | 0.025134 | 0.025134 | 0.0 | 1.51 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00041246 | 0.00041246 | 0.00041246 | 0.0 | 0.02 Other | | 0.03091 | | | 1.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79069 -17.866456 -17.866456 -0.92026554 0.67724181 -1.023762 -2.4142764 -17.866456 0 79100 -17.86646 -17.86646 0.60047267 0.43755587 0.51756957 0.84629258 -17.86646 0 79200 -17.86646 -17.86646 1.3544824e-05 0.00026358148 0.00033423839 -0.0005571854 -17.86646 0 79300 -17.86646 -17.86646 -4.1885933e-06 6.0665927e-05 -2.9639806e-05 -4.35919e-05 -17.86646 0 79301 -17.86646 -17.86646 -4.560179e-07 6.5970353e-07 -1.3028208e-05 1.1000451e-05 -17.86646 0 Loop time of 1.09213 on 1 procs for 232 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 = -17.8664557105 -17.866460215 -17.866460215 Force two-norm initial, final = 0.0116639 7.97238e-08 Force max component initial, final = 0.010248 5.53002e-08 Final line search alpha, max atom move = 1 5.53002e-08 Iterations, force evaluations = 232 464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0238 | 1.0238 | 1.0238 | 0.0 | 93.75 Neigh | 0.00098825 | 0.00098825 | 0.00098825 | 0.0 | 0.09 Comm | 0.030773 | 0.030773 | 0.030773 | 0.0 | 2.82 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.00026083 | 0.00026083 | 0.00026083 | 0.0 | 0.02 Other | | 0.03622 | | | 3.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79301 -17.867263 -17.867263 -0.95886234 0.7173292 -1.0775666 -2.5163496 -17.867263 0 79400 -17.867268 -17.867268 0.083318975 0.18442733 -0.042383053 0.10791265 -17.867268 0 79500 -17.867268 -17.867268 0.016194027 0.018206086 0.011001939 0.019374055 -17.867268 0 79600 -17.867268 -17.867268 0.011878425 -0.0087608852 0.013097981 0.03129818 -17.867268 0 79700 -17.867268 -17.867268 0.00019554171 -3.516668e-05 0.00020107708 0.00042071473 -17.867268 0 79722 -17.867268 -17.867268 -1.8872635e-06 -2.2741336e-06 2.7482017e-07 -3.6624771e-06 -17.867268 0 Loop time of 1.90605 on 1 procs for 421 steps with 116 atoms 49.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8672629699 -17.8672678741 -17.8672678741 Force two-norm initial, final = 0.0121859 4.1604e-08 Force max component initial, final = 0.010681 1.55459e-08 Final line search alpha, max atom move = 0.5 7.77296e-09 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7857 | 1.7857 | 1.7857 | 0.0 | 93.68 Neigh | 0.0018294 | 0.0018294 | 0.0018294 | 0.0 | 0.10 Comm | 0.010824 | 0.010824 | 0.010824 | 0.0 | 0.57 Output | 0.012361 | 0.012361 | 0.012361 | 0.0 | 0.65 Modify | 0.016179 | 0.016179 | 0.016179 | 0.0 | 0.85 Other | | 0.07918 | | | 4.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79722 -17.868101 -17.868101 -0.99557263 0.75788692 -1.1311703 -2.6134345 -17.868101 0 79800 -17.868106 -17.868106 -0.071655653 -0.097725817 0.03945629 -0.15669743 -17.868106 0 79900 -17.868106 -17.868106 -0.0014944988 0.0052823518 -0.012436587 0.0026707389 -17.868106 0 80000 -17.868106 -17.868106 0.011681524 -0.021998278 -0.010007528 0.067050378 -17.868106 0 80100 -17.868106 -17.868106 -0.00037990553 0.00031367558 0.0018749668 -0.003328359 -17.868106 0 80200 -17.868106 -17.868106 -3.7753995e-06 2.3874495e-06 -1.0453045e-05 -3.2606031e-06 -17.868106 0 80300 -17.868106 -17.868106 -5.498506e-08 2.7121959e-07 -3.571621e-07 -7.9012668e-08 -17.868106 0 80337 -17.868106 -17.868106 -2.8115994e-08 -2.2383449e-08 -2.3073378e-08 -3.8891156e-08 -17.868106 0 Loop time of 2.24264 on 1 procs for 615 steps with 116 atoms 55.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8681011388 -17.8681064404 -17.8681064404 Force two-norm initial, final = 0.0126891 3.65947e-10 Force max component initial, final = 0.0110927 1.65074e-10 Final line search alpha, max atom move = 0.5 8.25372e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1296 | 2.1296 | 2.1296 | 0.0 | 94.96 Neigh | 0.004962 | 0.004962 | 0.004962 | 0.0 | 0.22 Comm | 0.030174 | 0.030174 | 0.030174 | 0.0 | 1.35 Output | 0.000103 | 0.000103 | 0.000103 | 0.0 | 0.00 Modify | 0.00066471 | 0.00066471 | 0.00066471 | 0.0 | 0.03 Other | | 0.07711 | | | 3.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80337 -17.868969 -17.868969 -1.0302085 0.79894331 -1.1845584 -2.7050103 -17.868969 0 80400 -17.868974 -17.868974 -0.0054319255 -0.0080205072 0.0005982371 -0.0088735063 -17.868974 0 80500 -17.868974 -17.868974 -0.039040319 -0.019064003 -0.049970996 -0.048085957 -17.868974 0 80600 -17.868974 -17.868974 0.0071089515 0.0054369837 0.0094684596 0.0064214112 -17.868974 0 80692 -17.868974 -17.868974 -3.5815388e-07 -5.330236e-07 -2.8627479e-07 -2.5516325e-07 -17.868974 0 Loop time of 1.19335 on 1 procs for 355 steps with 116 atoms 59.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8689686104 -17.8689743036 -17.8689743036 Force two-norm initial, final = 0.0131717 9.82603e-08 Force max component initial, final = 0.0114811 1.78445e-08 Final line search alpha, max atom move = 0.5 8.92225e-09 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1575 | 1.1575 | 1.1575 | 0.0 | 96.99 Neigh | 0.00074196 | 0.00074196 | 0.00074196 | 0.0 | 0.06 Comm | 0.0083425 | 0.0083425 | 0.0083425 | 0.0 | 0.70 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.03 Other | | 0.02638 | | | 2.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80692 -17.869864 -17.869864 -1.0625792 0.8405093 -1.2376557 -2.7905912 -17.869864 0 80700 -17.869868 -17.869868 0.18388283 0.22298096 0.11194186 0.21672565 -17.869868 0 80800 -17.86987 -17.86987 0.00068054695 0.001267755 0.00088721983 -0.00011333401 -17.86987 0 80900 -17.86987 -17.86987 4.7417759e-05 9.3764228e-05 8.5697858e-05 -3.7208808e-05 -17.86987 0 80988 -17.86987 -17.86987 2.4373389e-05 1.2633004e-05 1.3988168e-05 4.6498996e-05 -17.86987 0 Loop time of 1.05597 on 1 procs for 296 steps with 116 atoms 57.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8698636078 -17.8698696814 -17.8698696814 Force two-norm initial, final = 0.0136319 2.18988e-07 Force max component initial, final = 0.0118439 1.97354e-07 Final line search alpha, max atom move = 1 1.97354e-07 Iterations, force evaluations = 296 591 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9816 | 0.9816 | 0.9816 | 0.0 | 92.96 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.07 Comm | 0.0070472 | 0.0070472 | 0.0070472 | 0.0 | 0.67 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.01 Modify | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.03 Other | | 0.06626 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 80988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80988 -17.870784 -17.870784 -1.0924457 0.88261678 -1.2903757 -2.8695781 -17.870784 0 81000 -17.870789 -17.870789 0.086071325 0.62046163 0.30979251 -0.67204016 -17.870789 0 81100 -17.870791 -17.870791 0.0023816133 0.0028205175 -0.014445269 0.018769592 -17.870791 0 81200 -17.870791 -17.870791 -0.0081457928 -0.010804673 -0.0071245927 -0.0065081129 -17.870791 0 81300 -17.870791 -17.870791 -0.00015924198 -0.00021135081 0.00045485262 -0.00072122775 -17.870791 0 81400 -17.870791 -17.870791 -6.1549099e-05 -3.304563e-05 -3.5298491e-05 -0.00011630317 -17.870791 0 81450 -17.870791 -17.870791 2.2472309e-06 -5.2477675e-06 -4.1861093e-06 1.6175569e-05 -17.870791 0 Loop time of 1.86452 on 1 procs for 462 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 = -17.8707841668 -17.8707906053 -17.8707906053 Force two-norm initial, final = 0.0140673 7.53864e-08 Force max component initial, final = 0.0121788 6.86512e-08 Final line search alpha, max atom move = 1 6.86512e-08 Iterations, force evaluations = 462 923 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7764 | 1.7764 | 1.7764 | 0.0 | 95.28 Neigh | 0.001107 | 0.001107 | 0.001107 | 0.0 | 0.06 Comm | 0.039165 | 0.039165 | 0.039165 | 0.0 | 2.10 Output | 0.0001018 | 0.0001018 | 0.0001018 | 0.0 | 0.01 Modify | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.03 Other | | 0.04722 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81450 -17.871728 -17.871728 -1.1196529 0.92523355 -1.3426837 -2.9415086 -17.871728 0 81500 -17.871735 -17.871735 -0.01820144 -0.035067681 0.011005874 -0.030542514 -17.871735 0 81600 -17.871735 -17.871735 -0.0016474503 -0.0035034353 0.001314914 -0.0027538295 -17.871735 0 81700 -17.871735 -17.871735 -0.00062759393 -0.0011551749 -0.00031242393 -0.00041518296 -17.871735 0 81765 -17.871735 -17.871735 -2.5033832e-05 -0.00010216681 -1.749049e-06 2.8814369e-05 -17.871735 0 Loop time of 1.26815 on 1 procs for 315 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 = -17.8717281231 -17.8717349058 -17.8717349058 Force two-norm initial, final = 0.0144765 4.75986e-07 Force max component initial, final = 0.0124836 4.33569e-07 Final line search alpha, max atom move = 1 4.33569e-07 Iterations, force evaluations = 315 629 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2196 | 1.2196 | 1.2196 | 0.0 | 96.17 Neigh | 0.00084186 | 0.00084186 | 0.00084186 | 0.0 | 0.07 Comm | 0.007427 | 0.007427 | 0.007427 | 0.0 | 0.59 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.03 Other | | 0.03985 | | | 3.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81765 -17.872693 -17.872693 -1.1439167 0.96832077 -1.3944343 -3.0056367 -17.872693 0 81800 -17.8727 -17.8727 -0.012750631 0.0090156629 -0.024845921 -0.022421635 -17.8727 0 81900 -17.8727 -17.8727 -0.00060903175 0.0050099723 -0.0033138299 -0.0035232376 -17.8727 0 81970 -17.8727 -17.8727 -3.9078377e-05 -1.8115755e-05 -5.5844978e-05 -4.3274398e-05 -17.8727 0 Loop time of 0.901128 on 1 procs for 205 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 = -17.8726930962 -17.8727001968 -17.8727001968 Force two-norm initial, final = 0.0148566 3.11322e-07 Force max component initial, final = 0.0127554 2.3699e-07 Final line search alpha, max atom move = 1 2.3699e-07 Iterations, force evaluations = 205 410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84511 | 0.84511 | 0.84511 | 0.0 | 93.78 Neigh | 0.0019848 | 0.0019848 | 0.0019848 | 0.0 | 0.22 Comm | 0.021474 | 0.021474 | 0.021474 | 0.0 | 2.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.00024605 | 0.00024605 | 0.00024605 | 0.0 | 0.03 Other | | 0.03228 | | | 3.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81970 -17.873676 -17.873676 -1.1649594 1.0121423 -1.4455996 -3.0614208 -17.873676 0 82000 -17.873683 -17.873683 -0.31692163 -0.31842225 -0.25307396 -0.37926866 -17.873683 0 82100 -17.873684 -17.873684 -0.049042239 -0.041528996 -0.064606034 -0.040991687 -17.873684 0 82200 -17.873684 -17.873684 0.0059961784 0.0015993669 0.00087452678 0.015514642 -17.873684 0 82300 -17.873684 -17.873684 -0.030612774 -0.033771526 -0.044379198 -0.013687596 -17.873684 0 82400 -17.873684 -17.873684 1.8921645e-05 -8.931286e-05 0.00012723015 1.8847646e-05 -17.873684 0 82500 -17.873684 -17.873684 3.3978273e-05 0.00011212577 -0.000204264 0.00019407304 -17.873684 0 82600 -17.873684 -17.873684 -1.3615056e-05 2.0840168e-06 -9.2136823e-06 -3.3715502e-05 -17.873684 0 82619 -17.873684 -17.873684 -6.8367124e-06 -2.7864336e-05 -2.9338722e-05 3.6692921e-05 -17.873684 0 Loop time of 1.98301 on 1 procs for 649 steps with 116 atoms 70.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8736764732 -17.8736838603 -17.8736838603 Force two-norm initial, final = 0.015206 2.37732e-07 Force max component initial, final = 0.0129916 1.55714e-07 Final line search alpha, max atom move = 1 1.55714e-07 Iterations, force evaluations = 649 1297 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.866 | 1.866 | 1.866 | 0.0 | 94.10 Neigh | 0.001729 | 0.001729 | 0.001729 | 0.0 | 0.09 Comm | 0.031318 | 0.031318 | 0.031318 | 0.0 | 1.58 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.01 Modify | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.04 Other | | 0.08311 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 82619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82619 -17.874675 -17.874675 -1.1824738 1.0564235 -1.4959274 -3.1079174 -17.874675 0 82700 -17.874683 -17.874683 0.12466026 0.077271827 0.20466102 0.092047933 -17.874683 0 82800 -17.874683 -17.874683 0.0024697081 0.0091607381 -0.011679475 0.0099278614 -17.874683 0 82900 -17.874683 -17.874683 -0.001377694 -0.0020920835 -0.00084268119 -0.0011983174 -17.874683 0 83000 -17.874683 -17.874683 -0.0001075053 -9.398957e-06 0.00021488861 -0.00052800556 -17.874683 0 83100 -17.874683 -17.874683 -4.4278832e-05 -8.5848904e-05 -0.00017031746 0.00012332987 -17.874683 0 83172 -17.874683 -17.874683 -2.8675518e-05 3.3565631e-05 3.7368403e-05 -0.00015696059 -17.874683 0 Loop time of 1.9321 on 1 procs for 553 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 = -17.8746753946 -17.8746830301 -17.8746830301 Force two-norm initial, final = 0.0155209 1.12629e-06 Force max component initial, final = 0.0131885 6.6607e-07 Final line search alpha, max atom move = 1 6.6607e-07 Iterations, force evaluations = 553 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.84 | 1.84 | 1.84 | 0.0 | 95.23 Neigh | 0.0015841 | 0.0015841 | 0.0015841 | 0.0 | 0.08 Comm | 0.013794 | 0.013794 | 0.013794 | 0.0 | 0.71 Output | 0.00013375 | 0.00013375 | 0.00013375 | 0.0 | 0.01 Modify | 0.00059605 | 0.00059605 | 0.00059605 | 0.0 | 0.03 Other | | 0.07603 | | | 3.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83172 -17.875687 -17.875687 -1.1962693 1.1013224 -1.5453287 -3.1448017 -17.875687 0 83200 -17.875694 -17.875694 0.0023825921 -0.02518025 0.029501764 0.0028262627 -17.875694 0 83300 -17.875695 -17.875695 0.00060140514 -0.00030014849 -0.00030770944 0.0024120734 -17.875695 0 83350 -17.875695 -17.875695 -7.0631704e-05 -8.0044015e-05 -9.84489e-05 -3.3402198e-05 -17.875695 0 Loop time of 0.798936 on 1 procs for 178 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 = -17.8756867367 -17.875694576 -17.875694576 Force two-norm initial, final = 0.0158005 5.99828e-07 Force max component initial, final = 0.0133445 4.17746e-07 Final line search alpha, max atom move = 1 4.17746e-07 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72926 | 0.72926 | 0.72926 | 0.0 | 91.28 Neigh | 0.014288 | 0.014288 | 0.014288 | 0.0 | 1.79 Comm | 0.0046442 | 0.0046442 | 0.0046442 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.02 Other | | 0.05052 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83350 -17.876712 -17.876712 -1.58423 0.51553185 -1.5938971 -3.6743247 -17.876712 0 83400 -17.876721 -17.876721 0.0016400218 -0.076791468 -0.11843212 0.20014365 -17.876721 0 83500 -17.876721 -17.876721 -0.0084964988 0.023157609 -0.023900742 -0.024746363 -17.876721 0 83600 -17.876721 -17.876721 -0.0028352791 -0.018992353 -0.022477607 0.032964123 -17.876721 0 83700 -17.876721 -17.876721 -0.00011362963 -0.00058199813 0.00037236864 -0.00013125939 -17.876721 0 83800 -17.876721 -17.876721 8.9624081e-06 5.039171e-06 6.0504982e-06 1.5797555e-05 -17.876721 0 83821 -17.876721 -17.876721 -5.347426e-05 -9.6268819e-05 3.7325231e-05 -0.00010147919 -17.876721 0 Loop time of 1.98045 on 1 procs for 471 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 = -17.8767120806 -17.876721417 -17.876721417 Force two-norm initial, final = 0.0173513 6.15133e-07 Force max component initial, final = 0.0155909 4.30599e-07 Final line search alpha, max atom move = 1 4.30599e-07 Iterations, force evaluations = 471 941 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8608 | 1.8608 | 1.8608 | 0.0 | 93.96 Neigh | 0.0019927 | 0.0019927 | 0.0019927 | 0.0 | 0.10 Comm | 0.023807 | 0.023807 | 0.023807 | 0.0 | 1.20 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.02 Other | | 0.0933 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 83821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83821 -17.877749 -17.877749 -1.2165668 1.1892152 -1.6431872 -3.1957283 -17.877749 0 83900 -17.877757 -17.877757 -0.021968517 -0.040214052 -0.046415608 0.02072411 -17.877757 0 84000 -17.877757 -17.877757 -0.00082654971 0.0032619754 -0.012876885 0.0071352609 -17.877757 0 84100 -17.877757 -17.877757 0.0042182438 0.0032249341 -0.003970282 0.013400079 -17.877757 0 84200 -17.877757 -17.877757 -0.0053345407 -0.004239951 -0.0068657844 -0.0048978868 -17.877757 0 84300 -17.877757 -17.877757 -0.00033268497 -0.00025808263 -0.00041124991 -0.00032872235 -17.877757 0 84302 -17.877757 -17.877757 6.2536056e-05 7.2597962e-05 6.6372178e-05 4.8638027e-05 -17.877757 0 Loop time of 1.40722 on 1 procs for 481 steps with 116 atoms 63.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8777487656 -17.8777568902 -17.8777568902 Force two-norm initial, final = 0.0162759 4.80655e-07 Force max component initial, final = 0.0135595 3.08015e-07 Final line search alpha, max atom move = 1 3.08015e-07 Iterations, force evaluations = 481 961 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2932 | 1.2932 | 1.2932 | 0.0 | 91.90 Neigh | 0.001441 | 0.001441 | 0.001441 | 0.0 | 0.10 Comm | 0.02307 | 0.02307 | 0.02307 | 0.0 | 1.64 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.01 Modify | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.03 Other | | 0.08899 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84302 -17.878786 -17.878786 -1.2170669 1.2357723 -1.68913 -3.197843 -17.878786 0 84400 -17.878794 -17.878794 0.020895015 -0.038179346 0.10370934 -0.002844948 -17.878794 0 84500 -17.878794 -17.878794 -0.013485237 -0.021065091 -0.019545367 0.0001547479 -17.878794 0 84600 -17.878794 -17.878794 -0.0028914709 -0.0032483892 -0.0066816078 0.0012555842 -17.878794 0 84697 -17.878794 -17.878794 -0.00075386514 -0.00068217658 -0.00043857604 -0.0011408428 -17.878794 0 Loop time of 1.04862 on 1 procs for 395 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 = -17.8787855752 -17.8787937402 -17.8787937402 Force two-norm initial, final = 0.01643 6.17868e-06 Force max component initial, final = 0.013568 4.84048e-06 Final line search alpha, max atom move = 1 4.84048e-06 Iterations, force evaluations = 395 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9932 | 0.9932 | 0.9932 | 0.0 | 94.71 Neigh | 0.0014448 | 0.0014448 | 0.0014448 | 0.0 | 0.14 Comm | 0.0090857 | 0.0090857 | 0.0090857 | 0.0 | 0.87 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.01 Modify | 0.00039339 | 0.00039339 | 0.00039339 | 0.0 | 0.04 Other | | 0.04444 | | | 4.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84697 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84697 -17.879819 -17.879819 -1.2134031 1.2818328 -1.7340493 -3.1879928 -17.879819 0 84700 -17.87982 -17.87982 0.31004094 -0.54848465 0.82954146 0.64906601 -17.87982 0 84800 -17.879828 -17.879828 -0.01614503 -0.11225472 0.03023854 0.03358109 -17.879828 0 84900 -17.879828 -17.879828 -0.0019533838 -0.013225406 -0.0034158489 0.010781103 -17.879828 0 85000 -17.879828 -17.879828 -0.0007058548 -0.00092361576 -0.0011152871 -7.8661515e-05 -17.879828 0 85001 -17.879828 -17.879828 0.00024211642 0.0011341016 0.00011216805 -0.00051992044 -17.879828 0 Loop time of 0.82283 on 1 procs for 304 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 = -17.8798194882 -17.8798276303 -17.8798276303 Force two-norm initial, final = 0.0165414 6.9721e-06 Force max component initial, final = 0.0135257 4.81135e-06 Final line search alpha, max atom move = 1 4.81135e-06 Iterations, force evaluations = 304 608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79014 | 0.79014 | 0.79014 | 0.0 | 96.03 Neigh | 0.0021904 | 0.0021904 | 0.0021904 | 0.0 | 0.27 Comm | 0.0072527 | 0.0072527 | 0.0072527 | 0.0 | 0.88 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.01 Modify | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.04 Other | | 0.0228 | | | 2.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 6 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85001 -17.880846 -17.880846 -1.2025072 1.3308761 -1.7762104 -3.1621872 -17.880846 0 85100 -17.880854 -17.880854 -0.010025501 -0.030638488 0.0051691074 -0.004607124 -17.880854 0 85200 -17.880854 -17.880854 -0.0036597014 -0.0074828895 -0.007552065 0.0040558502 -17.880854 0 85300 -17.880854 -17.880854 -0.0050664871 -0.0022635251 0.0029723093 -0.015908246 -17.880854 0 85400 -17.880854 -17.880854 -0.00013293062 -0.00034705152 -6.4044261e-05 1.2303935e-05 -17.880854 0 85486 -17.880854 -17.880854 -1.5906785e-05 8.2249386e-06 -2.1723802e-06 -5.3772914e-05 -17.880854 0 Loop time of 1.31353 on 1 procs for 485 steps with 116 atoms 69.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8808458741 -17.8808538935 -17.8808538935 Force two-norm initial, final = 0.0165988 2.32374e-07 Force max component initial, final = 0.0134157 2.28137e-07 Final line search alpha, max atom move = 1 2.28137e-07 Iterations, force evaluations = 485 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2648 | 1.2648 | 1.2648 | 0.0 | 96.29 Neigh | 0.0023496 | 0.0023496 | 0.0023496 | 0.0 | 0.18 Comm | 0.011588 | 0.011588 | 0.011588 | 0.0 | 0.88 Output | 7.7248e-05 | 7.7248e-05 | 7.7248e-05 | 0.0 | 0.01 Modify | 0.0005579 | 0.0005579 | 0.0005579 | 0.0 | 0.04 Other | | 0.0342 | | | 2.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15694 ave 15694 max 15694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15694 Ave neighs/atom = 135.293 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85486 -17.88186 -17.88186 -1.1869922 1.3772073 -1.8169671 -3.1212167 -17.88186 0 85500 -17.881866 -17.881866 0.086079819 0.078306873 0.075949091 0.10398349 -17.881866 0 85600 -17.881868 -17.881868 -0.0026976265 -0.0070471883 -0.0032000066 0.0021543152 -17.881868 0 85700 -17.881868 -17.881868 0.00020716431 7.583161e-05 0.00048052264 6.513867e-05 -17.881868 0 85800 -17.881868 -17.881868 0.00081021754 0.00048887381 0.0012176448 0.00072413398 -17.881868 0 85841 -17.881868 -17.881868 4.1322662e-08 -5.2126075e-06 5.396781e-06 -6.0205455e-08 -17.881868 0 Loop time of 1.08981 on 1 procs for 355 steps with 116 atoms 59.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8818596509 -17.8818675241 -17.8818675241 Force two-norm initial, final = 0.0166015 1.44025e-07 Force max component initial, final = 0.0132415 2.83549e-08 Final line search alpha, max atom move = 0.5 1.41775e-08 Iterations, force evaluations = 355 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0395 | 1.0395 | 1.0395 | 0.0 | 95.39 Neigh | 0.0014551 | 0.0014551 | 0.0014551 | 0.0 | 0.13 Comm | 0.0077932 | 0.0077932 | 0.0077932 | 0.0 | 0.72 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.01 Modify | 0.00030851 | 0.00030851 | 0.00030851 | 0.0 | 0.03 Other | | 0.04067 | | | 3.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85841 -17.882856 -17.882856 -1.1650422 1.4248903 -1.8554343 -3.0645827 -17.882856 0 85900 -17.882863 -17.882863 0.017235386 0.017261708 0.021372657 0.013071794 -17.882863 0 85959 -17.882863 -17.882863 0.00049698127 0.00043256547 0.0018990713 -0.00084069296 -17.882863 0 Loop time of 0.396405 on 1 procs for 118 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 = -17.8828555483 -17.8828631755 -17.8828631755 Force two-norm initial, final = 0.0165532 9.89868e-06 Force max component initial, final = 0.0130007 8.05626e-06 Final line search alpha, max atom move = 1 8.05626e-06 Iterations, force evaluations = 118 235 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36815 | 0.36815 | 0.36815 | 0.0 | 92.87 Neigh | 0.0014098 | 0.0014098 | 0.0014098 | 0.0 | 0.36 Comm | 0.018836 | 0.018836 | 0.018836 | 0.0 | 4.75 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0.00011349 | 0.00011349 | 0.00011349 | 0.0 | 0.03 Other | | 0.007878 | | | 1.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85959 -17.883828 -17.883828 -1.1360486 1.473109 -1.8895392 -2.9917156 -17.883828 0 86000 -17.883835 -17.883835 -0.0081191097 0.0043250761 0.050703794 -0.079386199 -17.883835 0 86100 -17.883835 -17.883835 -0.00025346763 0.00070714695 -0.0012876962 -0.0001798536 -17.883835 0 86200 -17.883835 -17.883835 4.7162474e-05 4.0327708e-05 2.9511284e-05 7.164843e-05 -17.883835 0 86300 -17.883835 -17.883835 -1.6578375e-08 -3.0218315e-06 6.9101193e-06 -3.9380229e-06 -17.883835 0 86314 -17.883835 -17.883835 -7.0666881e-10 8.6662294e-09 -1.1566015e-08 7.7977916e-10 -17.883835 0 Loop time of 1.08357 on 1 procs for 355 steps with 116 atoms 62.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8838278487 -17.8838351614 -17.8838351614 Force two-norm initial, final = 0.0164492 1.9407e-09 Force max component initial, final = 0.0126912 4.52883e-10 Final line search alpha, max atom move = 0.5 2.26441e-10 Iterations, force evaluations = 355 709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.049 | 1.049 | 1.049 | 0.0 | 96.81 Neigh | 0.00072694 | 0.00072694 | 0.00072694 | 0.0 | 0.07 Comm | 0.008045 | 0.008045 | 0.008045 | 0.0 | 0.74 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.01 Modify | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.03 Other | | 0.02537 | | | 2.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86314 -17.884771 -17.884771 -1.1011543 1.5204519 -1.9247539 -2.8991609 -17.884771 0 86400 -17.884777 -17.884777 0.011303023 0.0090020294 0.0092083808 0.015698659 -17.884777 0 86500 -17.884777 -17.884777 8.0461473e-06 -3.8840398e-05 3.100125e-05 3.197759e-05 -17.884777 0 86600 -17.884777 -17.884777 3.7478752e-08 7.0047879e-08 2.158609e-07 -1.7347253e-07 -17.884777 0 86684 -17.884777 -17.884777 -7.3713226e-11 -4.7021759e-10 -3.2968132e-10 5.7875923e-10 -17.884777 0 Loop time of 1.09245 on 1 procs for 370 steps with 116 atoms 64.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.884770557 -17.8847774614 -17.8847774614 Force two-norm initial, final = 0.0162895 3.65469e-12 Force max component initial, final = 0.0122982 2.4551e-12 Final line search alpha, max atom move = 1 2.4551e-12 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0399 | 1.0399 | 1.0399 | 0.0 | 95.19 Neigh | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.07 Comm | 0.02422 | 0.02422 | 0.02422 | 0.0 | 2.22 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.01 Modify | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.04 Other | | 0.02703 | | | 2.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15710 ave 15710 max 15710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15710 Ave neighs/atom = 135.431 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86684 -17.885677 -17.885677 -1.0584942 1.5680264 -1.9550616 -2.7884475 -17.885677 0 86700 -17.885683 -17.885683 0.35898609 1.2263672 0.13901976 -0.28842868 -17.885683 0 86800 -17.885683 -17.885683 -0.014416458 -0.022887149 -0.0003495984 -0.020012628 -17.885683 0 86900 -17.885684 -17.885684 -0.014915789 -0.039859862 0.008058892 -0.012946397 -17.885684 0 87000 -17.885684 -17.885684 -0.031038305 -0.044032244 -0.035434236 -0.013648436 -17.885684 0 87100 -17.885684 -17.885684 0.0074174254 0.00023244856 0.0023175556 0.019702272 -17.885684 0 87200 -17.885684 -17.885684 -3.1596015e-05 -3.4745937e-05 -3.2028958e-05 -2.8013152e-05 -17.885684 0 87214 -17.885684 -17.885684 -1.271979e-05 -1.1484453e-05 7.1652435e-06 -3.384016e-05 -17.885684 0 Loop time of 1.06902 on 1 procs for 530 steps with 116 atoms 93.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8856773031 -17.8856837354 -17.8856837354 Force two-norm initial, final = 0.0160728 1.72005e-07 Force max component initial, final = 0.0118281 1.43546e-07 Final line search alpha, max atom move = 1 1.43546e-07 Iterations, force evaluations = 530 1059 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0182 | 1.0182 | 1.0182 | 0.0 | 95.25 Neigh | 0.00097609 | 0.00097609 | 0.00097609 | 0.0 | 0.09 Comm | 0.011925 | 0.011925 | 0.011925 | 0.0 | 1.12 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.01 Modify | 0.00049663 | 0.00049663 | 0.00049663 | 0.0 | 0.05 Other | | 0.03729 | | | 3.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3623 ave 3623 max 3623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 87214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87214 -17.886541 -17.886541 -1.0082635 1.6152237 -1.9820944 -2.6579199 -17.886541 0 87300 -17.886547 -17.886547 -0.017835953 -0.010724544 0.001356094 -0.044139408 -17.886547 0 87400 -17.886547 -17.886547 -0.0059469805 -0.016860631 -0.0067072375 0.005726927 -17.886547 0 87500 -17.886547 -17.886547 -0.0054659773 -0.0044830466 -0.017072608 0.0051577227 -17.886547 0 87600 -17.886547 -17.886547 -0.00018914538 -0.00010669225 -0.00041704026 -4.3703628e-05 -17.886547 0 87700 -17.886547 -17.886547 -0.00015356593 -0.0001978651 -0.00018009447 -8.2738234e-05 -17.886547 0 87795 -17.886547 -17.886547 2.5672674e-05 0.00015991041 -2.9390111e-05 -5.350228e-05 -17.886547 0 Loop time of 1.50022 on 1 procs for 581 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 = -17.8865414498 -17.8865473429 -17.8865473429 Force two-norm initial, final = 0.0158007 1.06206e-06 Force max component initial, final = 0.0112741 6.78246e-07 Final line search alpha, max atom move = 1 6.78246e-07 Iterations, force evaluations = 581 1161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4287 | 1.4287 | 1.4287 | 0.0 | 95.23 Neigh | 0.0026383 | 0.0026383 | 0.0026383 | 0.0 | 0.18 Comm | 0.013302 | 0.013302 | 0.013302 | 0.0 | 0.89 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.04 Other | | 0.05492 | | | 3.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 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 : 87795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87795 -17.887356 -17.887356 -0.95010543 1.6620343 -2.0056229 -2.5067277 -17.887356 0 87800 -17.887359 -17.887359 1.2243899 2.8336321 0.45555116 0.38398642 -17.887359 0 87900 -17.887361 -17.887361 0.032378896 0.016410945 0.051272353 0.029453389 -17.887361 0 88000 -17.887361 -17.887361 -0.0016980558 0.0037083481 -0.0046223068 -0.0041802088 -17.887361 0 88100 -17.887361 -17.887361 -6.8385376e-05 -0.00029544701 4.3753203e-05 4.653768e-05 -17.887361 0 88153 -17.887361 -17.887361 5.6806794e-09 -4.9463434e-06 5.8176995e-06 -8.5431411e-07 -17.887361 0 Loop time of 1.19958 on 1 procs for 358 steps with 116 atoms 57.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8873560779 -17.8873613727 -17.8873613727 Force two-norm initial, final = 0.0154761 5.56616e-08 Force max component initial, final = 0.0106325 2.46763e-08 Final line search alpha, max atom move = 0.5 1.23382e-08 Iterations, force evaluations = 358 715 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1476 | 1.1476 | 1.1476 | 0.0 | 95.67 Neigh | 0.0019872 | 0.0019872 | 0.0019872 | 0.0 | 0.17 Comm | 0.0079975 | 0.0079975 | 0.0079975 | 0.0 | 0.67 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.01 Modify | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.03 Other | | 0.04155 | | | 3.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88153 -17.888114 -17.888114 -0.8838786 1.7077004 -2.0252423 -2.334094 -17.888114 0 88200 -17.888119 -17.888119 0.21373773 0.38877292 0.16775289 0.084687373 -17.888119 0 88300 -17.888119 -17.888119 0.0029715863 -0.00072539534 -0.0073526041 0.016992758 -17.888119 0 88400 -17.888119 -17.888119 -0.0078003065 -0.0057071711 -0.0095147344 -0.0081790141 -17.888119 0 88500 -17.888119 -17.888119 0.00055836574 0.0034844706 0.0002160574 -0.0020254307 -17.888119 0 88523 -17.888119 -17.888119 0.00011066159 0.0002476434 -5.0905495e-05 0.00013524687 -17.888119 0 Loop time of 1.0293 on 1 procs for 370 steps with 116 atoms 76.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8881140286 -17.8881186805 -17.8881186805 Force two-norm initial, final = 0.0151022 1.32789e-06 Force max component initial, final = 0.00989997 1.0503e-06 Final line search alpha, max atom move = 1 1.0503e-06 Iterations, force evaluations = 370 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96432 | 0.96432 | 0.96432 | 0.0 | 93.69 Neigh | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 0.16 Comm | 0.00898 | 0.00898 | 0.00898 | 0.0 | 0.87 Output | 8.4877e-05 | 8.4877e-05 | 8.4877e-05 | 0.0 | 0.01 Modify | 0.00036836 | 0.00036836 | 0.00036836 | 0.0 | 0.04 Other | | 0.0539 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88523 -17.888808 -17.888808 -0.80918302 1.7527214 -2.0408475 -2.139423 -17.888808 0 88600 -17.888812 -17.888812 -0.0085225278 -0.073068809 -0.072222346 0.11972357 -17.888812 0 88700 -17.888812 -17.888812 0.030006022 0.014390102 0.051926882 0.023701082 -17.888812 0 88800 -17.888812 -17.888812 -0.0016792403 0.0086881963 -0.0041345071 -0.0095914102 -17.888812 0 88900 -17.888812 -17.888812 -0.0008341195 -0.0013766977 -0.00098732221 -0.00013833854 -17.888812 0 89000 -17.888812 -17.888812 -1.3372565e-05 -1.8289704e-05 -1.2523838e-05 -9.304153e-06 -17.888812 0 89100 -17.888812 -17.888812 -2.8345304e-08 -2.1612463e-08 -1.0678432e-08 -5.2745019e-08 -17.888812 0 89123 -17.888812 -17.888812 4.2504911e-08 5.857359e-08 9.1186144e-08 -2.2245001e-08 -17.888812 0 Loop time of 1.55288 on 1 procs for 600 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 = -17.8888079609 -17.8888119371 -17.8888119371 Force two-norm initial, final = 0.0146881 4.77235e-10 Force max component initial, final = 0.00907405 3.86758e-10 Final line search alpha, max atom move = 1 3.86758e-10 Iterations, force evaluations = 600 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4779 | 1.4779 | 1.4779 | 0.0 | 95.17 Neigh | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.09 Comm | 0.029015 | 0.029015 | 0.029015 | 0.0 | 1.87 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.01 Modify | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.04 Other | | 0.04382 | | | 2.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89123 -17.88943 -17.88943 -0.72623128 1.7958805 -2.0519613 -1.922613 -17.88943 0 89200 -17.889434 -17.889434 0.026105076 0.077963732 -0.012257198 0.012608694 -17.889434 0 89300 -17.889434 -17.889434 0.0031378364 0.0086206033 0.0013934285 -0.0006005227 -17.889434 0 89400 -17.889434 -17.889434 0.00031665518 0.001184673 0.00035440888 -0.00058911635 -17.889434 0 89459 -17.889434 -17.889434 -0.00046049905 -0.00073384214 -0.0010975808 0.00044992581 -17.889434 0 Loop time of 0.831325 on 1 procs for 336 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 = -17.889430397 -17.8894336872 -17.8894336872 Force two-norm initial, final = 0.0142425 5.9926e-06 Force max component initial, final = 0.0087029 4.6552e-06 Final line search alpha, max atom move = 1 4.6552e-06 Iterations, force evaluations = 336 670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79862 | 0.79862 | 0.79862 | 0.0 | 96.07 Neigh | 0.00096202 | 0.00096202 | 0.00096202 | 0.0 | 0.12 Comm | 0.0073271 | 0.0073271 | 0.0073271 | 0.0 | 0.88 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.04 Other | | 0.02405 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89459 -17.889976 -17.889976 -1.0121731 0.8292761 -2.0596149 -1.8061806 -17.889976 0 89500 -17.889979 -17.889979 0.067377978 -0.049852765 0.092919411 0.15906729 -17.889979 0 89600 -17.889979 -17.889979 -0.0028058189 -0.013321235 0.005289872 -0.00038609316 -17.889979 0 89700 -17.889979 -17.889979 0.0071639498 0.0086757424 0.0075980609 0.0052180462 -17.889979 0 89800 -17.889979 -17.889979 -0.00040938385 0.0010400724 -0.0017601094 -0.00050811447 -17.889979 0 89900 -17.889979 -17.889979 4.4491137e-06 3.0244694e-06 2.3515567e-06 7.971315e-06 -17.889979 0 89968 -17.889979 -17.889979 -5.6502844e-07 -2.1364496e-07 -6.6943255e-07 -8.1200782e-07 -17.889979 0 Loop time of 1.16649 on 1 procs for 509 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 = -17.8899759652 -17.8899787656 -17.8899787656 Force two-norm initial, final = 0.0122332 4.60392e-09 Force max component initial, final = 0.00873518 3.44384e-09 Final line search alpha, max atom move = 1 3.44384e-09 Iterations, force evaluations = 509 1016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.116 | 1.116 | 1.116 | 0.0 | 95.67 Neigh | 0.00096011 | 0.00096011 | 0.00096011 | 0.0 | 0.08 Comm | 0.011434 | 0.011434 | 0.011434 | 0.0 | 0.98 Output | 8.9169e-05 | 8.9169e-05 | 8.9169e-05 | 0.0 | 0.01 Modify | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.04 Other | | 0.03754 | | | 3.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89968 -17.890444 -17.890444 -0.53955309 1.8657909 -2.061426 -1.4230242 -17.890444 0 90000 -17.890446 -17.890446 0.012703218 0.048179365 0.03686958 -0.046939292 -17.890446 0 90100 -17.890446 -17.890446 -0.070961 -0.078967872 -0.086474582 -0.047440545 -17.890446 0 90200 -17.890446 -17.890446 0.0023206743 0.0035606 -0.00070073136 0.0041021542 -17.890446 0 90300 -17.890446 -17.890446 0.00011843004 0.00076964152 -4.2156358e-05 -0.00037219503 -17.890446 0 90392 -17.890446 -17.890446 7.1532294e-05 9.2321787e-05 7.0890696e-05 5.1384401e-05 -17.890446 0 Loop time of 1.1978 on 1 procs for 424 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 = -17.8904437505 -17.8904457275 -17.8904457275 Force two-norm initial, final = 0.0133003 1.03093e-06 Force max component initial, final = 0.00874261 3.91518e-07 Final line search alpha, max atom move = 1 3.91518e-07 Iterations, force evaluations = 424 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1418 | 1.1418 | 1.1418 | 0.0 | 95.32 Neigh | 0.00098681 | 0.00098681 | 0.00098681 | 0.0 | 0.08 Comm | 0.02483 | 0.02483 | 0.02483 | 0.0 | 2.07 Output | 6.5327e-05 | 6.5327e-05 | 6.5327e-05 | 0.0 | 0.01 Modify | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.03 Other | | 0.02975 | | | 2.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90392 -17.890818 -17.890818 -0.43094163 1.9030588 -2.057997 -1.1378867 -17.890818 0 90400 -17.890819 -17.890819 -0.023421998 -0.055521541 -0.022273545 0.0075290925 -17.890819 0 90500 -17.890819 -17.890819 -0.0040075584 0.0033257692 0.012768568 -0.028117012 -17.890819 0 90600 -17.890819 -17.890819 -0.0061006638 -0.007344318 -0.0018285939 -0.0091290794 -17.890819 0 90700 -17.890819 -17.890819 -0.0058805131 -0.0106113 -0.0046075748 -0.0024226642 -17.890819 0 90768 -17.890819 -17.890819 7.7854463e-05 0.00017859406 0.00015346708 -9.8497749e-05 -17.890819 0 Loop time of 0.720154 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 = -17.890817507 -17.8908189077 -17.8908189077 Force two-norm initial, final = 0.0128653 1.18439e-06 Force max component initial, final = 0.00872793 7.57371e-07 Final line search alpha, max atom move = 1 7.57371e-07 Iterations, force evaluations = 376 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68416 | 0.68416 | 0.68416 | 0.0 | 95.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0082664 | 0.0082664 | 0.0082664 | 0.0 | 1.15 Output | 9.4175e-05 | 9.4175e-05 | 9.4175e-05 | 0.0 | 0.01 Modify | 0.0003593 | 0.0003593 | 0.0003593 | 0.0 | 0.05 Other | | 0.02728 | | | 3.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90768 -17.89109 -17.89109 -0.31418573 1.9375111 -2.049311 -0.83075733 -17.89109 0 90800 -17.891091 -17.891091 0.0035431767 -0.023412167 0.0071033804 0.026938317 -17.891091 0 90900 -17.891091 -17.891091 0.00015123994 3.896222e-05 0.0002086828 0.0002060748 -17.891091 0 90956 -17.891091 -17.891091 1.8751223e-06 1.0841049e-05 -2.0694076e-05 1.5478394e-05 -17.891091 0 Loop time of 0.658788 on 1 procs for 188 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 = -17.8910902114 -17.8910911372 -17.8910911372 Force two-norm initial, final = 0.012488 1.21965e-07 Force max component initial, final = 0.00869099 8.77651e-08 Final line search alpha, max atom move = 1 8.77651e-08 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62741 | 0.62741 | 0.62741 | 0.0 | 95.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042214 | 0.0042214 | 0.0042214 | 0.0 | 0.64 Output | 3.8385e-05 | 3.8385e-05 | 3.8385e-05 | 0.0 | 0.01 Modify | 0.0001986 | 0.0001986 | 0.0001986 | 0.0 | 0.03 Other | | 0.02692 | | | 4.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90956 -17.891255 -17.891255 -0.18963987 1.9685381 -2.0355669 -0.50189087 -17.891255 0 91000 -17.891256 -17.891256 -0.00079570946 0.022715906 0.019438748 -0.044541783 -17.891256 0 91100 -17.891256 -17.891256 0.00043888169 0.0010285997 0.0028099466 -0.0025219013 -17.891256 0 91200 -17.891256 -17.891256 6.6865465e-05 0.00085178906 0.00097081956 -0.0016220122 -17.891256 0 91300 -17.891256 -17.891256 -0.00016377108 0.00073766777 5.3778684e-05 -0.0012827597 -17.891256 0 91381 -17.891256 -17.891256 -0.00030161553 -0.00050957598 -0.00051977033 0.00012449971 -17.891256 0 Loop time of 1.10546 on 1 procs for 425 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 = -17.8912549859 -17.8912555645 -17.8912555645 Force two-norm initial, final = 0.0122035 3.15214e-06 Force max component initial, final = 0.00863262 2.20437e-06 Final line search alpha, max atom move = 1 2.20437e-06 Iterations, force evaluations = 425 846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0633 | 1.0633 | 1.0633 | 0.0 | 96.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0096636 | 0.0096636 | 0.0096636 | 0.0 | 0.87 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.01 Modify | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.04 Other | | 0.03195 | | | 2.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91381 -17.891305 -17.891305 -0.057894408 1.9955998 -2.016739 -0.15254403 -17.891305 0 91400 -17.891306 -17.891306 -0.0051389888 -0.0049990858 -0.0060656494 -0.0043522312 -17.891306 0 91500 -17.891306 -17.891306 0.00016551992 6.3945349e-05 0.00024025358 0.00019236082 -17.891306 0 91600 -17.891306 -17.891306 -2.6265474e-05 -1.1601433e-05 -1.1214988e-05 -5.5980003e-05 -17.891306 0 91628 -17.891306 -17.891306 -9.4097402e-07 4.2268787e-06 -4.2926529e-06 -2.7571478e-06 -17.891306 0 Loop time of 0.863969 on 1 procs for 247 steps with 116 atoms 55.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8913053686 -17.8913057658 -17.8913057658 Force two-norm initial, final = 0.0120502 4.07054e-08 Force max component initial, final = 0.00855273 1.82054e-08 Final line search alpha, max atom move = 1 1.82054e-08 Iterations, force evaluations = 247 493 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81626 | 0.81626 | 0.81626 | 0.0 | 94.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056317 | 0.0056317 | 0.0056317 | 0.0 | 0.65 Output | 4.8637e-05 | 4.8637e-05 | 4.8637e-05 | 0.0 | 0.01 Modify | 0.0002594 | 0.0002594 | 0.0002594 | 0.0 | 0.03 Other | | 0.04177 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15702 ave 15702 max 15702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15702 Ave neighs/atom = 135.362 Neighbor list builds = 0 Dangerous builds = 0 All done Total wall time: 0:04:42 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 Created orthogonal box = (0 0 0) to (7.55021 4.35912 206.434) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.067 8.71824 10.6776 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 = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -17.541819 -17.541819 384.95705 -29.911736 -29.911736 1214.6946 -17.541819 0 100 -17.82132 -17.82132 -5.2486619 -9.7278948 -4.2833369 -1.7347539 -17.82132 0 200 -17.822847 -17.822847 -0.080414568 -0.39376685 0.10975296 0.042770185 -17.822847 0 300 -17.823882 -17.823882 -3.2724277 -3.3518155 -0.61998762 -5.8454802 -17.823882 0 400 -17.823936 -17.823936 -0.72465076 -0.67633066 -1.0381353 -0.45948629 -17.823936 0 500 -17.823945 -17.823945 -0.18363073 0.036144758 -0.43899225 -0.14804471 -17.823945 0 600 -17.823947 -17.823947 -0.0060733653 0.26384551 0.077807888 -0.3598735 -17.823947 0 700 -17.823949 -17.823949 0.11818364 0.040153336 0.23524494 0.079152657 -17.823949 0 800 -17.823949 -17.823949 0.016947898 0.01527439 0.020822521 0.014746784 -17.823949 0 900 -17.823949 -17.823949 -0.022107852 -0.022703527 -0.016577473 -0.027042557 -17.823949 0 1000 -17.823949 -17.823949 0.054122333 0.05218256 0.070910135 0.039274305 -17.823949 0 1100 -17.830943 -17.830943 12.703528 -24.470455 55.696574 6.8844656 -17.830943 0 1200 -17.872303 -17.872303 -4.0341332 -3.1095926 -10.117075 1.1242683 -17.872303 0 1300 -17.878011 -17.878011 1.6305853 1.6911071 1.6892906 1.5113583 -17.878011 0 1400 -17.883617 -17.883617 1.7030923 1.9193743 3.6023387 -0.41243614 -17.883617 0 1500 -17.884999 -17.884999 -1.9432197 1.6465687 -5.4613173 -2.0149105 -17.884999 0 1600 -17.887118 -17.887118 -1.5035131 -1.3008508 -1.688369 -1.5213195 -17.887118 0 1700 -17.887694 -17.887694 -0.67030319 -0.41731547 -0.19835013 -1.395244 -17.887694 0 1800 -17.887991 -17.887991 -0.15135093 -0.37599831 -0.35022087 0.27216639 -17.887991 0 1900 -17.888108 -17.888108 0.38834035 1.3281419 -0.22644681 0.063325988 -17.888108 0 2000 -17.888353 -17.888353 0.023212191 0.37883466 -0.30002089 -0.0091772012 -17.888353 0 2100 -17.888424 -17.888424 -0.083953094 -0.11163488 -0.12821633 -0.012008072 -17.888424 0 2200 -17.888458 -17.888458 0.041952622 0.022010505 -0.060323483 0.16417085 -17.888458 0 2300 -17.888467 -17.888467 0.0022477896 -0.031059952 0.026576657 0.011226663 -17.888467 0 2400 -17.888467 -17.888467 0.057843651 0.19028549 -0.024302048 0.0075475094 -17.888467 0 2500 -17.888468 -17.888468 -0.0016615071 0.0034381204 -0.0039138641 -0.0045087776 -17.888468 0 2600 -17.888468 -17.888468 0.0045794328 0.020516016 0.011675356 -0.018453073 -17.888468 0 2700 -17.888468 -17.888468 0.0011529818 0.0012746187 0.00094118394 0.0012431429 -17.888468 0 2800 -17.888468 -17.888468 0.0043317521 0.0018499906 0.0028453343 0.0082999313 -17.888468 0 2900 -17.888468 -17.888468 -0.00069654928 -0.0014284012 0.00045053239 -0.001111779 -17.888468 0 2978 -17.888468 -17.888468 -0.00048009767 0.00025691084 -0.00039906847 -0.0012981354 -17.888468 0 Loop time of 9.64499 on 1 procs for 2978 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 = -17.5418190015 -17.8884677374 -17.8884677374 Force two-norm initial, final = 5.35299 7.59417e-06 Force max component initial, final = 5.15105 5.5048e-06 Final line search alpha, max atom move = 1 5.5048e-06 Iterations, force evaluations = 2978 5945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6419 | 8.6419 | 8.6419 | 0.0 | 89.60 Neigh | 0.53377 | 0.53377 | 0.53377 | 0.0 | 5.53 Comm | 0.18578 | 0.18578 | 0.18578 | 0.0 | 1.93 Output | 0.00063968 | 0.00063968 | 0.00063968 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2829 | | | 2.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 865 Dangerous builds = 559 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2978 -17.541228 -17.541228 380.97169 79.98873 -135.66779 1198.5941 -17.541228 0 3000 -17.804336 -17.804336 -4.8698682 2.6000695 -5.195003 -12.014671 -17.804336 0 3100 -17.815417 -17.815417 4.3572812 3.4332732 5.6061056 4.0324648 -17.815417 0 3200 -17.821574 -17.821574 1.019076 -9.861496 16.530891 -3.6121669 -17.821574 0 3300 -17.842051 -17.842051 -48.639765 -53.123417 -4.1161758 -88.679702 -17.842051 0 3400 -17.869438 -17.869438 0.51591054 -1.0971126 -5.3104695 7.9553138 -17.869438 0 3500 -17.885873 -17.885873 -1.6509371 4.3785107 -9.8642254 0.53290328 -17.885873 0 3600 -17.88871 -17.88871 -6.1039511 1.5029753 -14.209916 -5.6049128 -17.88871 0 3700 -17.890086 -17.890086 3.5121633 -0.026997116 -1.154534 11.718021 -17.890086 0 3800 -17.891842 -17.891842 1.5270703 -0.35465193 3.5020015 1.4338615 -17.891842 0 3900 -17.89227 -17.89227 -0.29153286 -0.16196461 -0.60572016 -0.10691381 -17.89227 0 4000 -17.892635 -17.892635 0.16880849 0.20443114 0.17177577 0.13021855 -17.892635 0 4100 -17.892638 -17.892638 0.21001803 0.37895489 0.22792331 0.023175875 -17.892638 0 4200 -17.892638 -17.892638 -0.06894833 -0.098570246 0.017654395 -0.12592914 -17.892638 0 4300 -17.892638 -17.892638 -0.023354553 -0.081919522 -0.066733444 0.078589307 -17.892638 0 4400 -17.892639 -17.892639 0.0036560056 0.032510752 -0.032897897 0.011355162 -17.892639 0 4500 -17.892639 -17.892639 0.011829939 0.0028525847 0.010513809 0.022123424 -17.892639 0 4600 -17.892639 -17.892639 -0.012358543 0.0037077619 0.00028163131 -0.041065021 -17.892639 0 4700 -17.892639 -17.892639 0.0030347232 0.0040990121 -0.0062259226 0.01123108 -17.892639 0 4800 -17.892639 -17.892639 0.02337653 0.030616686 0.030603974 0.008908931 -17.892639 0 4900 -17.892639 -17.892639 0.026200933 0.034671249 0.034287005 0.0096445456 -17.892639 0 5000 -17.892639 -17.892639 0.009459049 0.012007459 0.012456267 0.003913421 -17.892639 0 5100 -17.892639 -17.892639 0.0013333816 0.0015190478 0.0013727618 0.0011083352 -17.892639 0 5200 -17.892639 -17.892639 2.1516786e-05 -0.00013022306 -1.6167768e-06 0.00019639019 -17.892639 0 5284 -17.892639 -17.892639 0.00018010165 0.00018223566 0.00029867285 5.9396437e-05 -17.892639 0 Loop time of 7.17838 on 1 procs for 2306 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 = -17.5412278489 -17.8926387137 -17.8926387137 Force two-norm initial, final = 5.31935 1.66023e-06 Force max component initial, final = 5.08351 1.26939e-06 Final line search alpha, max atom move = 1 1.26939e-06 Iterations, force evaluations = 2306 4605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4167 | 6.4167 | 6.4167 | 0.0 | 89.39 Neigh | 0.41378 | 0.41378 | 0.41378 | 0.0 | 5.76 Comm | 0.10534 | 0.10534 | 0.10534 | 0.0 | 1.47 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2421 | | | 3.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 684 Dangerous builds = 451 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5284 -17.849377 -17.849377 49.791041 -59.756006 78.615961 130.51317 -17.849377 0 5300 -17.857728 -17.857728 -20.973265 -50.26698 -7.013315 -5.6394992 -17.857728 0 5400 -17.859254 -17.859254 -0.21556273 -0.44817261 -0.2387856 0.040270038 -17.859254 0 5500 -17.859398 -17.859398 -0.14278731 -0.21084204 -0.065844872 -0.15167501 -17.859398 0 5600 -17.859399 -17.859399 -0.069440758 -0.14669413 0.080392658 -0.14202081 -17.859399 0 5700 -17.859399 -17.859399 -0.017705661 -0.049868673 -0.016842381 0.01359407 -17.859399 0 5800 -17.8594 -17.8594 0.0019174387 0.0021975233 -0.0019228306 0.0054776235 -17.8594 0 5900 -17.8594 -17.8594 -0.00041913348 0.00061095916 -0.00092569646 -0.00094266314 -17.8594 0 5961 -17.8594 -17.8594 -0.0002543917 -0.0015578801 0.00039522672 0.00039947827 -17.8594 0 Loop time of 1.86513 on 1 procs for 677 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 = -17.8493773562 -17.8593995446 -17.8593995446 Force two-norm initial, final = 0.702625 7.10916e-06 Force max component initial, final = 0.553467 6.62133e-06 Final line search alpha, max atom move = 1 6.62133e-06 Iterations, force evaluations = 677 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7132 | 1.7132 | 1.7132 | 0.0 | 91.85 Neigh | 0.056938 | 0.056938 | 0.056938 | 0.0 | 3.05 Comm | 0.018834 | 0.018834 | 0.018834 | 0.0 | 1.01 Output | 0.00016737 | 0.00016737 | 0.00016737 | 0.0 | 0.01 Modify | 0.00075912 | 0.00075912 | 0.00075912 | 0.0 | 0.04 Other | | 0.07524 | | | 4.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 5961 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5961 -17.859391 -17.859391 -7.7159381e-05 0.006068438 0.0011806657 -0.0074805818 -17.859391 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5961 -17.859391 -17.859391 -7.7159381e-05 0.006068438 0.0011806657 -0.0074805818 -17.859391 0 6000 -17.859391 -17.859391 0.001270622 0.00082845521 0.0027647631 0.00021864775 -17.859391 0 6100 -17.859391 -17.859391 0.0001165757 0.00015121135 -6.4662186e-05 0.00026317794 -17.859391 0 6112 -17.859391 -17.859391 -0.00014608131 -0.00018209414 1.1173355e-05 -0.00026732316 -17.859391 0 Loop time of 0.369518 on 1 procs for 151 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 = -17.8593906173 -17.8593906174 -17.8593906174 Force two-norm initial, final = 4.29935e-05 1.38549e-06 Force max component initial, final = 3.17605e-05 1.13498e-06 Final line search alpha, max atom move = 1 1.13498e-06 Iterations, force evaluations = 151 301 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35392 | 0.35392 | 0.35392 | 0.0 | 95.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0036392 | 0.0036392 | 0.0036392 | 0.0 | 0.98 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.01 Modify | 0.00017452 | 0.00017452 | 0.00017452 | 0.0 | 0.05 Other | | 0.01175 | | | 3.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6112 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6112 -17.859392 -17.859392 -0.013190757 0.016416224 -0.012750853 -0.043237641 -17.859392 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6112 -17.859392 -17.859392 -0.013190757 0.016416224 -0.012750853 -0.043237641 -17.859392 0 6200 -17.859392 -17.859392 -1.3834983e-05 -1.1464417e-05 3.0102165e-05 -6.0142697e-05 -17.859392 0 6256 -17.859392 -17.859392 2.9430617e-06 1.952523e-06 -1.7168237e-06 8.5934859e-06 -17.859392 0 Loop time of 0.294236 on 1 procs for 144 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8593923297 -17.8593923314 -17.8593923314 Force two-norm initial, final = 0.000207764 6.09917e-08 Force max component initial, final = 0.000183575 3.64856e-08 Final line search alpha, max atom move = 0.5 1.82428e-08 Iterations, force evaluations = 144 287 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27939 | 0.27939 | 0.27939 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034292 | 0.0034292 | 0.0034292 | 0.0 | 1.17 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.01 Modify | 0.00014949 | 0.00014949 | 0.00014949 | 0.0 | 0.05 Other | | 0.01125 | | | 3.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6256 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6256 -17.85939 -17.85939 0.00817968 -0.0094204502 0.008075001 0.025884489 -17.85939 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6256 -17.85939 -17.85939 0.00817968 -0.0094204502 0.008075001 0.025884489 -17.85939 0 6294 -17.85939 -17.85939 -0.0010008059 -0.0003747106 -0.0010914805 -0.0015362266 -17.85939 0 Loop time of 0.0703509 on 1 procs for 38 steps with 116 atoms 102.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8593901439 -17.8593901445 -17.8593901445 Force two-norm initial, final = 0.000124219 8.33417e-06 Force max component initial, final = 0.000109898 6.52239e-06 Final line search alpha, max atom move = 1 6.52239e-06 Iterations, force evaluations = 38 75 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066801 | 0.066801 | 0.066801 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00086474 | 0.00086474 | 0.00086474 | 0.0 | 1.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.8372e-05 | 2.8372e-05 | 2.8372e-05 | 0.0 | 0.04 Other | | 0.002656 | | | 3.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6294 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6294 -17.859391 -17.859391 0.003870263 -0.0075533169 0.0035974507 0.015566655 -17.859391 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6294 -17.859391 -17.859391 0.003870263 -0.0075533169 0.0035974507 0.015566655 -17.859391 0 6300 -17.859391 -17.859391 -0.0013567051 -0.0089343409 -0.0026014919 0.0074657175 -17.859391 0 6398 -17.859391 -17.859391 9.0759934e-06 2.5506627e-05 2.4917367e-05 -2.3196013e-05 -17.859391 0 Loop time of 0.335332 on 1 procs for 104 steps with 116 atoms 57.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8593906171 -17.8593906174 -17.8593906174 Force two-norm initial, final = 7.70145e-05 2.00907e-07 Force max component initial, final = 6.60917e-05 1.08294e-07 Final line search alpha, max atom move = 0.5 5.41471e-08 Iterations, force evaluations = 104 203 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32545 | 0.32545 | 0.32545 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0022883 | 0.0022883 | 0.0022883 | 0.0 | 0.68 Output | 1.7166e-05 | 1.7166e-05 | 1.7166e-05 | 0.0 | 0.01 Modify | 0.00012136 | 0.00012136 | 0.00012136 | 0.0 | 0.04 Other | | 0.00745 | | | 2.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6398 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6398 -17.85939 -17.85939 -0.0020129873 0.0033341501 -0.0018958292 -0.0074772828 -17.85939 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6398 -17.85939 -17.85939 -0.0020129873 0.0033341501 -0.0018958292 -0.0074772828 -17.85939 0 6400 -17.85939 -17.85939 -0.00058402306 -0.0010712654 -0.00083139674 0.00015059296 -17.85939 0 6500 -17.85939 -17.85939 3.0696194e-05 -5.9665823e-05 9.3169635e-05 5.8584771e-05 -17.85939 0 6508 -17.85939 -17.85939 -2.1465068e-05 -2.6887614e-05 -2.6153167e-06 -3.4892273e-05 -17.85939 0 Loop time of 0.450027 on 1 procs for 110 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 = -17.8593900484 -17.8593900484 -17.8593900484 Force two-norm initial, final = 3.64755e-05 1.91373e-07 Force max component initial, final = 3.17465e-05 1.48143e-07 Final line search alpha, max atom move = 1 1.48143e-07 Iterations, force evaluations = 110 219 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39793 | 0.39793 | 0.39793 | 0.0 | 88.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014894 | 0.014894 | 0.014894 | 0.0 | 3.31 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00011969 | 0.00011969 | 0.00011969 | 0.0 | 0.03 Other | | 0.03705 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6508 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6508 -17.85939 -17.85939 -0.0028699187 0.0038425825 -0.002770166 -0.0096821727 -17.85939 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6508 -17.85939 -17.85939 -0.0028699187 0.0038425825 -0.002770166 -0.0096821727 -17.85939 0 6527 -17.85939 -17.85939 -4.1016468e-06 -0.00013809142 0.0001388196 -1.3033119e-05 -17.85939 0 Loop time of 0.0857749 on 1 procs for 19 steps with 116 atoms 51.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8593901444 -17.8593901445 -17.8593901445 Force two-norm initial, final = 4.67087e-05 1.14051e-06 Force max component initial, final = 4.11078e-05 5.8939e-07 Final line search alpha, max atom move = 0.5 2.94695e-07 Iterations, force evaluations = 19 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083782 | 0.083782 | 0.083782 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.03 Other | | 0.001511 | | | 1.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6527 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6527 -17.85939 -17.85939 0.0015234991 -0.0021430001 0.0016285383 0.005084959 -17.85939 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6527 -17.85939 -17.85939 0.0015234991 -0.0021430001 0.0016285383 0.005084959 -17.85939 0 6542 -17.85939 -17.85939 -3.7465512e-06 2.8675391e-06 -1.1633231e-05 -2.4739621e-06 -17.85939 0 Loop time of 0.0550339 on 1 procs for 15 steps with 116 atoms 50.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8593900133 -17.8593900133 -17.8593900133 Force two-norm initial, final = 2.49052e-05 3.43683e-07 Force max component initial, final = 2.15893e-05 9.01547e-08 Final line search alpha, max atom move = 0.5 4.50774e-08 Iterations, force evaluations = 15 30 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.053652 | 0.053652 | 0.053652 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.03 Other | | 0.00103 | | | 1.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6542 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6542 -17.85939 -17.85939 0.0013172591 -0.0018618261 0.0012663748 0.0045472285 -17.85939 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6542 -17.85939 -17.85939 0.0013172591 -0.0018618261 0.0012663748 0.0045472285 -17.85939 0 6571 -17.85939 -17.85939 4.4057927e-06 2.5239009e-06 1.0902986e-05 -2.0950829e-07 -17.85939 0 Loop time of 0.108275 on 1 procs for 29 steps with 116 atoms 44.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8593900484 -17.8593900484 -17.8593900484 Force two-norm initial, final = 2.20091e-05 2.23483e-07 Force max component initial, final = 1.93063e-05 5.88802e-08 Final line search alpha, max atom move = 0.5 2.94401e-08 Iterations, force evaluations = 29 57 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10581 | 0.10581 | 0.10581 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.7418e-05 | 2.7418e-05 | 2.7418e-05 | 0.0 | 0.03 Other | | 0.00185 | | | 1.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6571 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6571 -17.85939 -17.85939 -0.00063025483 0.00091732897 -0.00060161756 -0.0022064759 -17.85939 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6571 -17.85939 -17.85939 -0.00063025483 0.00091732897 -0.00060161756 -0.0022064759 -17.85939 0 6596 -17.85939 -17.85939 2.5137363e-05 2.5744148e-05 -2.91044e-05 7.8772341e-05 -17.85939 0 Loop time of 0.083843 on 1 procs for 25 steps with 116 atoms 52.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8593900101 -17.8593900101 -17.8593900101 Force two-norm initial, final = 1.06741e-05 4.26819e-07 Force max component initial, final = 9.36809e-06 3.34446e-07 Final line search alpha, max atom move = 1 3.34446e-07 Iterations, force evaluations = 25 49 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.065826 | 0.065826 | 0.065826 | 0.0 | 78.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005486 | 0.0005486 | 0.0005486 | 0.0 | 0.65 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.03 Other | | 0.01744 | | | 20.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6596 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6596 -17.85939 -17.85939 -0.00066117249 0.000975602 -0.00069455148 -0.002264568 -17.85939 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6596 -17.85939 -17.85939 -0.00066117249 0.000975602 -0.00069455148 -0.002264568 -17.85939 0 6600 -17.85939 -17.85939 -1.6883396e-05 -1.2681458e-05 -1.6214084e-05 -2.1754645e-05 -17.85939 0 6700 -17.85939 -17.85939 2.7223254e-07 -3.014112e-06 6.5686705e-06 -2.7378609e-06 -17.85939 0 6729 -17.85939 -17.85939 1.0116833e-05 2.1408212e-05 -3.4135523e-05 4.3077811e-05 -17.85939 0 Loop time of 0.527178 on 1 procs for 133 steps with 116 atoms 48.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8593900133 -17.8593900134 -17.8593900134 Force two-norm initial, final = 1.11137e-05 2.53948e-07 Force max component initial, final = 9.61473e-06 1.82896e-07 Final line search alpha, max atom move = 1 1.82896e-07 Iterations, force evaluations = 133 265 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51389 | 0.51389 | 0.51389 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0030539 | 0.0030539 | 0.0030539 | 0.0 | 0.58 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.01 Modify | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.03 Other | | 0.01005 | | | 1.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3687 ave 3687 max 3687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15622 ave 15622 max 15622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15622 Ave neighs/atom = 134.672 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:21 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 6.16472 6.16472 6.16472 Created orthogonal box = (0 0 0) to (7.55021 4.35912 206.434) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.067 8.71824 10.6776 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 = 12.8 ghost atom cutoff = 12.8 binsize = 6.4, bins = 2 1 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.361 | 4.361 | 4.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -17.541819 -17.541819 384.95705 -29.911736 -29.911736 1214.6946 -17.541819 0 100 -17.82132 -17.82132 -5.2486619 -9.7278948 -4.2833369 -1.7347539 -17.82132 0 200 -17.822847 -17.822847 -0.080414568 -0.39376685 0.10975296 0.042770185 -17.822847 0 300 -17.823882 -17.823882 -3.2724277 -3.3518155 -0.61998762 -5.8454802 -17.823882 0 400 -17.823936 -17.823936 -0.72465076 -0.67633066 -1.0381353 -0.45948629 -17.823936 0 500 -17.823945 -17.823945 -0.18363073 0.036144758 -0.43899225 -0.14804471 -17.823945 0 600 -17.823947 -17.823947 -0.0060733653 0.26384551 0.077807888 -0.3598735 -17.823947 0 700 -17.823949 -17.823949 0.11818364 0.040153336 0.23524494 0.079152657 -17.823949 0 800 -17.823949 -17.823949 0.016947898 0.01527439 0.020822521 0.014746784 -17.823949 0 900 -17.823949 -17.823949 -0.022107852 -0.022703527 -0.016577473 -0.027042557 -17.823949 0 1000 -17.823949 -17.823949 0.054122333 0.05218256 0.070910135 0.039274305 -17.823949 0 1100 -17.830943 -17.830943 12.703528 -24.470455 55.696574 6.8844656 -17.830943 0 1200 -17.872303 -17.872303 -4.0341332 -3.1095926 -10.117075 1.1242683 -17.872303 0 1300 -17.878011 -17.878011 1.6305853 1.6911071 1.6892906 1.5113583 -17.878011 0 1400 -17.883617 -17.883617 1.7030923 1.9193743 3.6023387 -0.41243614 -17.883617 0 1500 -17.884999 -17.884999 -1.9432197 1.6465687 -5.4613173 -2.0149105 -17.884999 0 1600 -17.887118 -17.887118 -1.5035131 -1.3008508 -1.688369 -1.5213195 -17.887118 0 1700 -17.887694 -17.887694 -0.67030319 -0.41731547 -0.19835013 -1.395244 -17.887694 0 1800 -17.887991 -17.887991 -0.15135093 -0.37599831 -0.35022087 0.27216639 -17.887991 0 1900 -17.888108 -17.888108 0.38834035 1.3281419 -0.22644681 0.063325988 -17.888108 0 2000 -17.888353 -17.888353 0.023212191 0.37883466 -0.30002089 -0.0091772012 -17.888353 0 2100 -17.888424 -17.888424 -0.083953094 -0.11163488 -0.12821633 -0.012008072 -17.888424 0 2200 -17.888458 -17.888458 0.041952622 0.022010505 -0.060323483 0.16417085 -17.888458 0 2300 -17.888467 -17.888467 0.0022477896 -0.031059952 0.026576657 0.011226663 -17.888467 0 2400 -17.888467 -17.888467 0.057843651 0.19028549 -0.024302048 0.0075475094 -17.888467 0 2500 -17.888468 -17.888468 -0.0016615071 0.0034381204 -0.0039138641 -0.0045087776 -17.888468 0 2600 -17.888468 -17.888468 0.0045794328 0.020516016 0.011675356 -0.018453073 -17.888468 0 2700 -17.888468 -17.888468 0.0011529818 0.0012746187 0.00094118394 0.0012431429 -17.888468 0 2800 -17.888468 -17.888468 0.0043317521 0.0018499906 0.0028453343 0.0082999313 -17.888468 0 2900 -17.888468 -17.888468 -0.00069654928 -0.0014284012 0.00045053239 -0.001111779 -17.888468 0 2978 -17.888468 -17.888468 -0.00048009767 0.00025691084 -0.00039906847 -0.0012981354 -17.888468 0 Loop time of 9.89624 on 1 procs for 2978 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 = -17.5418190015 -17.8884677374 -17.8884677374 Force two-norm initial, final = 5.35299 7.59417e-06 Force max component initial, final = 5.15105 5.5048e-06 Final line search alpha, max atom move = 1 5.5048e-06 Iterations, force evaluations = 2978 5945 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9335 | 8.9335 | 8.9335 | 0.0 | 90.27 Neigh | 0.47027 | 0.47027 | 0.47027 | 0.0 | 4.75 Comm | 0.13492 | 0.13492 | 0.13492 | 0.0 | 1.36 Output | 0.00064993 | 0.00064993 | 0.00064993 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3569 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3611 ave 3611 max 3611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15555 ave 15555 max 15555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15555 Ave neighs/atom = 134.095 Neighbor list builds = 865 Dangerous builds = 559 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 2978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2978 -17.541228 -17.541228 380.97169 79.98873 -135.66779 1198.5941 -17.541228 0 3000 -17.804336 -17.804336 -4.8698682 2.6000695 -5.195003 -12.014671 -17.804336 0 3100 -17.815417 -17.815417 4.3572812 3.4332732 5.6061056 4.0324648 -17.815417 0 3200 -17.821574 -17.821574 1.019076 -9.861496 16.530891 -3.6121669 -17.821574 0 3300 -17.842051 -17.842051 -48.639765 -53.123417 -4.1161758 -88.679702 -17.842051 0 3400 -17.869438 -17.869438 0.51591054 -1.0971126 -5.3104695 7.9553138 -17.869438 0 3500 -17.885873 -17.885873 -1.6509371 4.3785107 -9.8642254 0.53290328 -17.885873 0 3600 -17.88871 -17.88871 -6.1039511 1.5029753 -14.209916 -5.6049128 -17.88871 0 3700 -17.890086 -17.890086 3.5121633 -0.026997116 -1.154534 11.718021 -17.890086 0 3800 -17.891842 -17.891842 1.5270703 -0.35465193 3.5020015 1.4338615 -17.891842 0 3900 -17.89227 -17.89227 -0.29153286 -0.16196461 -0.60572016 -0.10691381 -17.89227 0 4000 -17.892635 -17.892635 0.16880849 0.20443114 0.17177577 0.13021855 -17.892635 0 4100 -17.892638 -17.892638 0.21001803 0.37895489 0.22792331 0.023175875 -17.892638 0 4200 -17.892638 -17.892638 -0.06894833 -0.098570246 0.017654395 -0.12592914 -17.892638 0 4300 -17.892638 -17.892638 -0.023354553 -0.081919522 -0.066733444 0.078589307 -17.892638 0 4400 -17.892639 -17.892639 0.0036560056 0.032510752 -0.032897897 0.011355162 -17.892639 0 4500 -17.892639 -17.892639 0.011829939 0.0028525847 0.010513809 0.022123424 -17.892639 0 4600 -17.892639 -17.892639 -0.012358543 0.0037077619 0.00028163131 -0.041065021 -17.892639 0 4700 -17.892639 -17.892639 0.0030347232 0.0040990121 -0.0062259226 0.01123108 -17.892639 0 4800 -17.892639 -17.892639 0.02337653 0.030616686 0.030603974 0.008908931 -17.892639 0 4900 -17.892639 -17.892639 0.026200933 0.034671249 0.034287005 0.0096445456 -17.892639 0 5000 -17.892639 -17.892639 0.009459049 0.012007459 0.012456267 0.003913421 -17.892639 0 5100 -17.892639 -17.892639 0.0013333816 0.0015190478 0.0013727618 0.0011083352 -17.892639 0 5200 -17.892639 -17.892639 2.1516786e-05 -0.00013022306 -1.6167768e-06 0.00019639019 -17.892639 0 5284 -17.892639 -17.892639 0.00018010165 0.00018223566 0.00029867285 5.9396437e-05 -17.892639 0 Loop time of 5.86257 on 1 procs for 2306 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 = -17.5412278489 -17.8926387137 -17.8926387137 Force two-norm initial, final = 5.31935 1.66023e-06 Force max component initial, final = 5.08351 1.26939e-06 Final line search alpha, max atom move = 1 1.26939e-06 Iterations, force evaluations = 2306 4605 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.253 | 5.253 | 5.253 | 0.0 | 89.60 Neigh | 0.30644 | 0.30644 | 0.30644 | 0.0 | 5.23 Comm | 0.10649 | 0.10649 | 0.10649 | 0.0 | 1.82 Output | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1961 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3677 ave 3677 max 3677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15574 ave 15574 max 15574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15574 Ave neighs/atom = 134.259 Neighbor list builds = 684 Dangerous builds = 451 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 5284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 5284 -17.89136 -17.89136 0.99741144 -0.10539476 -0.10892255 3.2065516 -17.89136 0 5300 -17.891361 -17.891361 0.0077814209 -0.0097876365 -0.016176093 0.049307993 -17.891361 0 5400 -17.891362 -17.891362 0.021592652 0.031104521 0.0091120981 0.024561337 -17.891362 0 5500 -17.891362 -17.891362 -0.0087300482 0.00021798179 -0.017688644 -0.0087194829 -17.891362 0 5600 -17.891362 -17.891362 0.0066809368 0.015067733 -0.0012805927 0.0062556698 -17.891362 0 5700 -17.891362 -17.891362 9.1056088e-05 0.0028152921 -0.0003211732 -0.0022209506 -17.891362 0 5800 -17.891362 -17.891362 -0.0017006571 -0.0026211546 -0.00042648914 -0.0020543275 -17.891362 0 5900 -17.891362 -17.891362 -0.00081039468 -0.0017434613 -0.00020587431 -0.00048184842 -17.891362 0 6000 -17.891362 -17.891362 3.6257978e-05 0.00010861974 -3.288527e-05 3.3039463e-05 -17.891362 0 6057 -17.891362 -17.891362 -2.1909563e-06 -4.0399482e-06 -1.1732673e-06 -1.3596533e-06 -17.891362 0 Loop time of 2.30012 on 1 procs for 773 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 = -17.891359669 -17.8913616193 -17.8913616193 Force two-norm initial, final = 0.0136221 2.42224e-08 Force max component initial, final = 0.013598 1.71328e-08 Final line search alpha, max atom move = 1 1.71328e-08 Iterations, force evaluations = 773 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1893 | 2.1893 | 2.1893 | 0.0 | 95.18 Neigh | 0.001374 | 0.001374 | 0.001374 | 0.0 | 0.06 Comm | 0.018466 | 0.018466 | 0.018466 | 0.0 | 0.80 Output | 0.00015879 | 0.00015879 | 0.00015879 | 0.0 | 0.01 Modify | 0.00093961 | 0.00093961 | 0.00093961 | 0.0 | 0.04 Other | | 0.08993 | | | 3.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3676 ave 3676 max 3676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15662 ave 15662 max 15662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15662 Ave neighs/atom = 135.017 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6057 -17.848916 -17.848916 49.651897 -59.422841 78.324374 130.05416 -17.848916 0 6100 -17.858407 -17.858407 8.7245428 14.418742 10.33235 1.4225365 -17.858407 0 6200 -17.858801 -17.858801 1.4502699 2.0150256 2.4863747 -0.15059069 -17.858801 0 6300 -17.858812 -17.858812 -0.037178273 -0.23287451 0.097186411 0.024153285 -17.858812 0 6400 -17.858812 -17.858812 -0.0030491383 0.0031014532 -0.013570196 0.001321328 -17.858812 0 6418 -17.858812 -17.858812 -1.0456003e-05 -0.00059089445 0.00026182437 0.00029770207 -17.858812 0 Loop time of 1.42938 on 1 procs for 361 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 = -17.8489156789 -17.8588116257 -17.8588116257 Force two-norm initial, final = 0.699945 3.96301e-06 Force max component initial, final = 0.551536 2.51143e-06 Final line search alpha, max atom move = 1 2.51143e-06 Iterations, force evaluations = 361 721 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2884 | 1.2884 | 1.2884 | 0.0 | 90.14 Neigh | 0.054085 | 0.054085 | 0.054085 | 0.0 | 3.78 Comm | 0.012889 | 0.012889 | 0.012889 | 0.0 | 0.90 Output | 7.9632e-05 | 7.9632e-05 | 7.9632e-05 | 0.0 | 0.01 Modify | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.03 Other | | 0.07343 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 114 Dangerous builds = 67 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 6418 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6418 -17.858796 -17.858796 0.019776308 -0.01401638 0.020535762 0.052809543 -17.858796 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6418 -17.858796 -17.858796 0.019776308 -0.01401638 0.020535762 0.052809543 -17.858796 0 6500 -17.858796 -17.858796 -0.00018678494 -0.00034779688 -2.7709547e-05 -0.00018484839 -17.858796 0 6600 -17.858796 -17.858796 -1.1165626e-05 -7.3706403e-05 0.00012689866 -8.6689135e-05 -17.858796 0 6700 -17.858796 -17.858796 3.7910358e-07 -1.3426216e-06 8.057058e-07 1.6742265e-06 -17.858796 0 6800 -17.858796 -17.858796 2.0492935e-09 -1.5021486e-07 -1.0860972e-07 2.6497247e-07 -17.858796 0 6900 -17.858796 -17.858796 3.2178724e-07 4.11212e-07 3.7969657e-07 1.7445316e-07 -17.858796 0 7000 -17.858796 -17.858796 -2.7967827e-08 4.2190393e-09 2.2065792e-10 -8.8343178e-08 -17.858796 0 7100 -17.858796 -17.858796 -2.6713403e-08 -3.9799967e-08 -3.8356346e-08 -1.9838971e-09 -17.858796 0 7125 -17.858796 -17.858796 -6.0266759e-08 -6.2191836e-08 -6.6187287e-08 -5.2421154e-08 -17.858796 0 Loop time of 1.6699 on 1 procs for 707 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 = -17.8587957018 -17.8587957038 -17.8587957038 Force two-norm initial, final = 0.000251667 4.62186e-10 Force max component initial, final = 0.000224216 2.81015e-10 Final line search alpha, max atom move = 1 2.81015e-10 Iterations, force evaluations = 707 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6003 | 1.6003 | 1.6003 | 0.0 | 95.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015947 | 0.015947 | 0.015947 | 0.0 | 0.95 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.01 Modify | 0.00083876 | 0.00083876 | 0.00083876 | 0.0 | 0.05 Other | | 0.05264 | | | 3.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7125 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7125 -17.85879 -17.85879 0.00656061 -0.004449909 0.0067216458 0.017410093 -17.85879 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7125 -17.85879 -17.85879 0.00656061 -0.004449909 0.0067216458 0.017410093 -17.85879 0 7170 -17.85879 -17.85879 0.0002433096 0.00034064474 0.00016580009 0.00022348398 -17.85879 0 Loop time of 0.081089 on 1 procs for 45 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 = -17.8587904235 -17.8587904238 -17.8587904238 Force two-norm initial, final = 8.27312e-05 2.08376e-06 Force max component initial, final = 7.39191e-05 1.4463e-06 Final line search alpha, max atom move = 1 1.4463e-06 Iterations, force evaluations = 45 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076952 | 0.076952 | 0.076952 | 0.0 | 94.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094652 | 0.00094652 | 0.00094652 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.06 Other | | 0.003141 | | | 3.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7170 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7170 -17.858796 -17.858796 -0.0064219879 0.0048641725 -0.0066621171 -0.017468019 -17.858796 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7170 -17.858796 -17.858796 -0.0064219879 0.0048641725 -0.0066621171 -0.017468019 -17.858796 0 7200 -17.858796 -17.858796 -0.00068496593 -5.9089163e-05 -0.00078801592 -0.0012077927 -17.858796 0 7300 -17.858796 -17.858796 -1.9184101e-05 -1.8610631e-07 2.0602398e-06 -5.9426435e-05 -17.858796 0 7400 -17.858796 -17.858796 -1.2100865e-08 -3.5167926e-08 1.7890301e-08 -1.9024972e-08 -17.858796 0 7474 -17.858796 -17.858796 5.2081201e-10 -3.7768349e-10 -4.4213468e-10 2.3822542e-09 -17.858796 0 Loop time of 0.654609 on 1 procs for 304 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 = -17.8587957866 -17.8587957869 -17.8587957869 Force two-norm initial, final = 8.33583e-05 1.06212e-11 Force max component initial, final = 7.4165e-05 1.01145e-11 Final line search alpha, max atom move = 1 1.01145e-11 Iterations, force evaluations = 304 607 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62293 | 0.62293 | 0.62293 | 0.0 | 95.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0071776 | 0.0071776 | 0.0071776 | 0.0 | 1.10 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.01 Modify | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.05 Other | | 0.0241 | | | 3.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7474 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7474 -17.858792 -17.858792 0.0049861493 -0.0033836592 0.0051080043 0.013234103 -17.858792 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7474 -17.858792 -17.858792 0.0049861493 -0.0033836592 0.0051080043 0.013234103 -17.858792 0 7500 -17.858792 -17.858792 -0.001535098 0.00028957108 -0.0022062588 -0.0026886062 -17.858792 0 7543 -17.858792 -17.858792 -1.2302995e-05 0.00010745718 -2.8552337e-06 -0.00014151094 -17.858792 0 Loop time of 0.278311 on 1 procs for 69 steps with 116 atoms 47.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8587917748 -17.858791775 -17.858791775 Force two-norm initial, final = 6.28653e-05 9.37513e-07 Force max component initial, final = 5.61888e-05 6.00821e-07 Final line search alpha, max atom move = 1 6.00821e-07 Iterations, force evaluations = 69 137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27169 | 0.27169 | 0.27169 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015488 | 0.0015488 | 0.0015488 | 0.0 | 0.56 Output | 1.502e-05 | 1.502e-05 | 1.502e-05 | 0.0 | 0.01 Modify | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.03 Other | | 0.004979 | | | 1.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7543 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7543 -17.85879 -17.85879 0.0016672805 -0.0010327309 0.0017175759 0.0043169966 -17.85879 0 Loop time of 1.19209e-06 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.192e-06 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7543 -17.85879 -17.85879 0.0016672805 -0.0010327309 0.0017175759 0.0043169966 -17.85879 0 7555 -17.85879 -17.85879 3.8948262e-06 -5.9453731e-05 -4.1594545e-05 0.00011273275 -17.85879 0 Loop time of 0.0535669 on 1 procs for 12 steps with 116 atoms 52.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8587904238 -17.8587904238 -17.8587904238 Force two-norm initial, final = 2.05885e-05 8.6417e-07 Force max component initial, final = 1.83289e-05 4.78636e-07 Final line search alpha, max atom move = 0.5 2.39318e-07 Iterations, force evaluations = 12 24 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052282 | 0.052282 | 0.052282 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.58 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.1921e-05 | 1.1921e-05 | 1.1921e-05 | 0.0 | 0.02 Other | | 0.000962 | | | 1.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7555 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7555 -17.858792 -17.858792 -0.0016230769 0.0010436821 -0.0017085684 -0.0042043442 -17.858792 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7555 -17.858792 -17.858792 -0.0016230769 0.0010436821 -0.0017085684 -0.0042043442 -17.858792 0 7600 -17.858792 -17.858792 -2.0538907e-05 -1.7875596e-05 -1.9038e-05 -2.4703125e-05 -17.858792 0 7608 -17.858792 -17.858792 -1.8801301e-05 -6.5609719e-05 -5.0694955e-05 5.9900772e-05 -17.858792 0 Loop time of 0.207904 on 1 procs for 53 steps with 116 atoms 48.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8587917334 -17.8587917334 -17.8587917334 Force two-norm initial, final = 2.01521e-05 4.43471e-07 Force max component initial, final = 1.78506e-05 2.78563e-07 Final line search alpha, max atom move = 1 2.78563e-07 Iterations, force evaluations = 53 105 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20257 | 0.20257 | 0.20257 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012181 | 0.0012181 | 0.0012181 | 0.0 | 0.59 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.01 Modify | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.03 Other | | 0.004024 | | | 1.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7608 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7608 -17.858791 -17.858791 0.001208018 -0.00089760396 0.001206237 0.0033154209 -17.858791 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7608 -17.858791 -17.858791 0.001208018 -0.00089760396 0.001206237 0.0033154209 -17.858791 0 7700 -17.858791 -17.858791 -9.5030789e-05 -0.00013149764 -6.1512665e-05 -9.2082059e-05 -17.858791 0 7800 -17.858791 -17.858791 6.4811554e-05 -4.858361e-05 0.00015575558 8.7262696e-05 -17.858791 0 7831 -17.858791 -17.858791 -2.1109311e-05 -7.5072242e-06 -4.2131906e-05 -1.3688804e-05 -17.858791 0 Loop time of 0.501519 on 1 procs for 223 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 = -17.858790746 -17.858790746 -17.858790746 Force two-norm initial, final = 1.5701e-05 2.021e-07 Force max component initial, final = 1.40765e-05 1.78882e-07 Final line search alpha, max atom move = 1 1.78882e-07 Iterations, force evaluations = 223 445 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47826 | 0.47826 | 0.47826 | 0.0 | 95.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0052705 | 0.0052705 | 0.0052705 | 0.0 | 1.05 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.01 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.05 Other | | 0.01768 | | | 3.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7831 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7831 -17.85879 -17.85879 0.00037906723 -0.00027866346 0.00036793964 0.0010479255 -17.85879 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7831 -17.85879 -17.85879 0.00037906723 -0.00027866346 0.00036793964 0.0010479255 -17.85879 0 7900 -17.85879 -17.85879 -5.4883186e-06 -1.0957674e-05 -6.8699465e-06 1.3626645e-06 -17.85879 0 8000 -17.85879 -17.85879 -5.4044071e-06 -7.3561901e-06 -7.3097104e-06 -1.5473207e-06 -17.85879 0 8012 -17.85879 -17.85879 -1.2925689e-05 -1.1800647e-05 -1.0109556e-05 -1.6866865e-05 -17.85879 0 Loop time of 0.540708 on 1 procs for 181 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 = -17.8587904238 -17.8587904238 -17.8587904238 Force two-norm initial, final = 4.98581e-06 9.77e-08 Force max component initial, final = 4.44924e-06 7.16127e-08 Final line search alpha, max atom move = 1 7.16127e-08 Iterations, force evaluations = 181 361 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50969 | 0.50969 | 0.50969 | 0.0 | 94.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042398 | 0.0042398 | 0.0042398 | 0.0 | 0.78 Output | 3.624e-05 | 3.624e-05 | 3.624e-05 | 0.0 | 0.01 Modify | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.04 Other | | 0.02651 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8012 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8012 -17.858791 -17.858791 -0.00043938981 0.00027787123 -0.00044688662 -0.001149154 -17.858791 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8012 -17.858791 -17.858791 -0.00043938981 0.00027787123 -0.00044688662 -0.001149154 -17.858791 0 8035 -17.858791 -17.858791 -8.4285586e-07 4.0800768e-06 3.5782539e-06 -1.0186898e-05 -17.858791 0 Loop time of 0.0611281 on 1 procs for 23 steps with 116 atoms 72.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8587907668 -17.8587907668 -17.8587907668 Force two-norm initial, final = 5.49101e-06 8.30547e-08 Force max component initial, final = 4.87903e-06 4.32511e-08 Final line search alpha, max atom move = 0.5 2.16256e-08 Iterations, force evaluations = 23 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.058816 | 0.058816 | 0.058816 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00052905 | 0.00052905 | 0.00052905 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.1471e-05 | 3.1471e-05 | 3.1471e-05 | 0.0 | 0.05 Other | | 0.001752 | | | 2.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8035 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8035 -17.858791 -17.858791 0.00031572049 -0.00021085997 0.0003278246 0.00083019685 -17.858791 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8035 -17.858791 -17.858791 0.00031572049 -0.00021085997 0.0003278246 0.00083019685 -17.858791 0 8046 -17.858791 -17.858791 1.3315748e-06 1.7725095e-06 1.9135272e-06 3.0868766e-07 -17.858791 0 Loop time of 0.019573 on 1 procs for 11 steps with 116 atoms 102.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8587905121 -17.8587905121 -17.8587905121 Force two-norm initial, final = 3.9696e-06 1.15371e-07 Force max component initial, final = 3.52482e-06 3.58915e-08 Final line search alpha, max atom move = 0.5 1.79458e-08 Iterations, force evaluations = 11 22 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.018607 | 0.018607 | 0.018607 | 0.0 | 95.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 1.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 1.2636e-05 | 1.2636e-05 | 1.2636e-05 | 0.0 | 0.06 Other | | 0.0007145 | | | 3.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8046 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8046 -17.85879 -17.85879 0.00011123452 -7.2960022e-05 0.0001144471 0.00029221648 -17.85879 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8046 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8046 -17.85879 -17.85879 0.00011123452 -7.2960022e-05 0.0001144471 0.00029221648 -17.85879 0 8051 -17.85879 -17.85879 -4.7351689e-07 -5.634525e-07 -1.6417684e-07 -6.9292134e-07 -17.85879 0 Loop time of 0.00972915 on 1 procs for 5 steps with 116 atoms 82.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8587904238 -17.8587904238 -17.8587904238 Force two-norm initial, final = 1.43676e-06 1.64612e-07 Force max component initial, final = 1.24068e-06 4.80805e-08 Final line search alpha, max atom move = 0.5 2.40402e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0092604 | 0.0092604 | 0.0092604 | 0.0 | 95.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011802 | 0.00011802 | 0.00011802 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.0068e-06 | 5.0068e-06 | 5.0068e-06 | 0.0 | 0.05 Other | | 0.0003457 | | | 3.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8051 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8051 -17.858791 -17.858791 -9.7231071e-05 6.4911119e-05 -9.9342824e-05 -0.00025726151 -17.858791 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8051 -17.858791 -17.858791 -9.7231071e-05 6.4911119e-05 -9.9342824e-05 -0.00025726151 -17.858791 0 8100 -17.858791 -17.858791 -3.6396508e-05 -2.9935965e-05 -4.76782e-05 -3.1575358e-05 -17.858791 0 8156 -17.858791 -17.858791 -7.6371671e-08 7.6802004e-07 -3.0452906e-07 -6.9260599e-07 -17.858791 0 Loop time of 0.224434 on 1 procs for 105 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -17.8587905017 -17.8587905017 -17.8587905017 Force two-norm initial, final = 1.28979e-06 8.20888e-09 Force max component initial, final = 1.09227e-06 3.26083e-09 Final line search alpha, max atom move = 1 3.26083e-09 Iterations, force evaluations = 105 209 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21292 | 0.21292 | 0.21292 | 0.0 | 94.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026646 | 0.0026646 | 0.0026646 | 0.0 | 1.19 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.01 Modify | 0.00011516 | 0.00011516 | 0.00011516 | 0.0 | 0.05 Other | | 0.008707 | | | 3.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8156 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8156 -17.85879 -17.85879 7.4135065e-05 -4.949506e-05 7.5748995e-05 0.00019615126 -17.85879 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8156 -17.85879 -17.85879 7.4135065e-05 -4.949506e-05 7.5748995e-05 0.00019615126 -17.85879 0 8161 -17.85879 -17.85879 -2.5912266e-07 -2.9921575e-07 -1.1859678e-07 -3.5955544e-07 -17.85879 0 Loop time of 0.0127559 on 1 procs for 5 steps with 116 atoms 94.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.858790442 -17.858790442 -17.858790442 Force two-norm initial, final = 9.47767e-07 8.71991e-08 Force max component initial, final = 8.32811e-07 2.63776e-08 Final line search alpha, max atom move = 0.5 1.31888e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012161 | 0.012161 | 0.012161 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014257 | 0.00014257 | 0.00014257 | 0.0 | 1.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.04 Other | | 0.0004468 | | | 3.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8161 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8161 -17.85879 -17.85879 2.22872e-05 -1.5510514e-05 2.3006872e-05 5.9365242e-05 -17.85879 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8161 -17.85879 -17.85879 2.22872e-05 -1.5510514e-05 2.3006872e-05 5.9365242e-05 -17.85879 0 8171 -17.85879 -17.85879 2.1085034e-08 -1.4661993e-06 2.802104e-06 -1.2726496e-06 -17.85879 0 Loop time of 0.016068 on 1 procs for 10 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8587904238 -17.8587904238 -17.8587904238 Force two-norm initial, final = 3.49499e-07 5.80058e-08 Force max component initial, final = 2.52051e-07 1.38792e-08 Final line search alpha, max atom move = 0.5 6.93958e-09 Iterations, force evaluations = 10 19 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.015283 | 0.015283 | 0.015283 | 0.0 | 95.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.04 Other | | 0.0005836 | | | 3.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8171 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8171 -17.85879 -17.85879 -2.9097723e-05 1.8374248e-05 -2.7000478e-05 -7.866694e-05 -17.85879 0 Loop time of 9.53674e-07 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8171 -17.85879 -17.85879 -2.9097723e-05 1.8374248e-05 -2.7000478e-05 -7.866694e-05 -17.85879 0 8176 -17.85879 -17.85879 -1.0702024e-08 1.967534e-07 -3.311538e-07 1.0229433e-07 -17.85879 0 Loop time of 0.00922203 on 1 procs for 5 steps with 116 atoms 86.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8587904472 -17.8587904472 -17.8587904472 Force two-norm initial, final = 4.28546e-07 8.66643e-08 Force max component initial, final = 3.34001e-07 2.55067e-08 Final line search alpha, max atom move = 0.5 1.27534e-08 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0087895 | 0.0087895 | 0.0087895 | 0.0 | 95.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011849 | 0.00011849 | 0.00011849 | 0.0 | 1.28 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.722e-06 | 5.722e-06 | 5.722e-06 | 0.0 | 0.06 Other | | 0.0003083 | | | 3.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8176 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8176 -17.85879 -17.85879 2.1006861e-05 -1.4104922e-05 2.1186173e-05 5.5939333e-05 -17.85879 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8176 -17.85879 -17.85879 2.1006861e-05 -1.4104922e-05 2.1186173e-05 5.5939333e-05 -17.85879 0 8181 -17.85879 -17.85879 -6.9314726e-09 -6.5193365e-08 9.6741899e-08 -5.2342952e-08 -17.85879 0 Loop time of 0.00922012 on 1 procs for 5 steps with 116 atoms 86.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8587904303 -17.8587904303 -17.8587904303 Force two-norm initial, final = 2.92936e-07 3.9701e-08 Force max component initial, final = 2.37505e-07 1.1437e-08 Final line search alpha, max atom move = 0.5 5.71852e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0087254 | 0.0087254 | 0.0087254 | 0.0 | 94.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011611 | 0.00011611 | 0.00011611 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 5.9605e-06 | 5.9605e-06 | 5.9605e-06 | 0.0 | 0.06 Other | | 0.0003726 | | | 4.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8181 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.361 | 3.361 | 3.361 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8181 -17.85879 -17.85879 8.0943514e-06 -5.6039268e-06 8.3820595e-06 2.1504921e-05 -17.85879 0 Loop time of 0 on 1 procs for 0 steps with 116 atoms 0.0% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.486 | 4.486 | 4.486 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8181 -17.85879 -17.85879 8.0943514e-06 -5.6039268e-06 8.3820595e-06 2.1504921e-05 -17.85879 0 8186 -17.85879 -17.85879 3.581607e-09 -7.4854603e-08 1.4301948e-07 -5.7420059e-08 -17.85879 0 Loop time of 0.0131681 on 1 procs for 5 steps with 116 atoms 91.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -17.8587904238 -17.8587904238 -17.8587904238 Force two-norm initial, final = 1.3783e-07 3.46136e-08 Force max component initial, final = 9.13047e-08 1.26188e-08 Final line search alpha, max atom move = 0.5 6.30942e-09 Iterations, force evaluations = 5 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.012483 | 0.012483 | 0.012483 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 9.0599e-06 | 9.0599e-06 | 9.0599e-06 | 0.0 | 0.07 Other | | 0.0005226 | | | 3.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3686 ave 3686 max 3686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 15678 ave 15678 max 15678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15678 Ave neighs/atom = 135.155 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:23 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 ***********************************************************